| Year |
Citation |
Score |
| 2023 |
Kanchanakungwankul S, Verma P, Janesko BG, Scalmani G, Frisch MJ, Truhlar DG. M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures. Journal of Chemical Theory and Computation. 19: 9102-9117. PMID 38096578 DOI: 10.1021/acs.jctc.2c01315 |
0.302 |
|
| 2023 |
King DS, Truhlar DG, Gagliardi L. Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 37905518 DOI: 10.1021/acs.jctc.3c00792 |
0.447 |
|
| 2023 |
Akher FB, Shu Y, Varga Z, Truhlar DG. Semiclassical Multistate Dynamics for Six Coupled ' States of O + O. Journal of Chemical Theory and Computation. PMID 37441750 DOI: 10.1021/acs.jctc.3c00517 |
0.325 |
|
| 2023 |
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, ... ... Truhlar DG, et al. The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry. Journal of Chemical Theory and Computation. PMID 37216210 DOI: 10.1021/acs.jctc.3c00182 |
0.792 |
|
| 2023 |
Hennefarth MR, Hermes MR, Truhlar DG, Gagliardi L. Linearized Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 37207365 DOI: 10.1021/acs.jctc.3c00207 |
0.522 |
|
| 2023 |
Lykhin AO, Baumgarten MKA, Truhlar DG, Gagliardi L. Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction. The Journal of Physical Chemistry. A. 127: 4194-4205. PMID 37130157 DOI: 10.1021/acs.jpca.3c01142 |
0.487 |
|
| 2023 |
Chen W, Zhang P, Truhlar DG, Zheng J, Xu X. Correction to "Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions". Journal of Chemical Theory and Computation. 19: 2697-2698. PMID 37121224 DOI: 10.1021/acs.jctc.3c00272 |
0.479 |
|
| 2022 |
Liu Y, Zhang C, Liu Z, Truhlar DG, Wang Y, He X. Supervised learning of a chemistry functional with damped dispersion. Nature Computational Science. 3: 48-58. PMID 38177952 DOI: 10.1038/s43588-022-00371-5 |
0.445 |
|
| 2022 |
Zhang C, Verma P, Wang J, Liu Y, He X, Wang Y, Truhlar DG, Liu Z. Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals. Journal of Chemical Theory and Computation. PMID 36520598 DOI: 10.1021/acs.jctc.2c00822 |
0.395 |
|
| 2022 |
Chen W, Zhang P, Truhlar DG, Zheng J, Xu X. Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions. Journal of Chemical Theory and Computation. PMID 36441527 DOI: 10.1021/acs.jctc.2c00952 |
0.502 |
|
| 2022 |
Mitchell EC, Scott TR, Bao JJ, Truhlar DG. Application of Multiconfiguration Pair-Density Functional Theory to the Diels-Alder Reaction. The Journal of Physical Chemistry. A. PMID 36383502 DOI: 10.1021/acs.jpca.2c06433 |
0.575 |
|
| 2022 |
Sauza-de la Vega A, Pandharkar R, Stroscio GD, Sarkar A, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits. Jacs Au. 2: 2029-2037. PMID 36186551 DOI: 10.1021/jacsau.2c00306 |
0.475 |
|
| 2022 |
King DS, Hermes MR, Truhlar DG, Gagliardi L. Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection. Journal of Chemical Theory and Computation. PMID 36112354 DOI: 10.1021/acs.jctc.2c00630 |
0.505 |
|
| 2022 |
Zhou C, Hermes MR, Wu D, Bao JJ, Pandharkar R, King DS, Zhang D, Scott TR, Lykhin AO, Gagliardi L, Truhlar DG. Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory. Chemical Science. 13: 7685-7706. PMID 35865899 DOI: 10.1039/d2sc01022d |
0.63 |
|
| 2022 |
Ye J, Truhlar DG. Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces. Journal of the American Chemical Society. PMID 35786922 DOI: 10.1021/jacs.2c04333 |
0.799 |
|
| 2022 |
Stroscio GD, Zhou C, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings. The Journal of Physical Chemistry. A. PMID 35674705 DOI: 10.1021/acs.jpca.2c02347 |
0.494 |
|
| 2022 |
Sharma P, Jenkins AJ, Scalmani G, Frisch MJ, Truhlar DG, Gagliardi L, Li X. Exact-Two-Component Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 35384665 DOI: 10.1021/acs.jctc.2c00062 |
0.504 |
|
| 2022 |
Wu D, Zhou C, Bao JJ, Gagliardi L, Truhlar DG. Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. 18: 2199-2207. PMID 35319874 DOI: 10.1021/acs.jctc.1c01115 |
0.634 |
|
| 2022 |
Xia Y, Long B, Lin S, Teng C, Bao JL, Truhlar DG. Large Pressure Effects Caused by Internal Rotation in the -Acrolein Stabilized Criegee Intermediate at Tropospheric Temperature and Pressure. Journal of the American Chemical Society. PMID 35262353 DOI: 10.1021/jacs.1c12324 |
0.811 |
|
| 2022 |
Han S, de Oliveira-Filho AGS, Shu Y, Truhlar DG, Guo H. Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A 2S+) by H2 Based on an Improved Full-Dimensional Ab Initio Diabatic Potential Energy Matrix. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 35179813 DOI: 10.1002/cphc.202200039 |
0.304 |
|
| 2022 |
Calio PB, Truhlar DG, Gagliardi L. Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 35030306 DOI: 10.1021/acs.jctc.1c01048 |
0.458 |
|
| 2021 |
Lykhin AO, Truhlar DG, Gagliardi L. Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. 17: 7586-7601. PMID 34793166 DOI: 10.1021/acs.jctc.1c00915 |
0.506 |
|
| 2021 |
Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Truhlar DG, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522 |
0.799 |
|
| 2021 |
King DS, Truhlar DG, Gagliardi L. Machine-Learned Energy Functionals for Multiconfigurational Wave Functions. The Journal of Physical Chemistry Letters. 7761-7767. PMID 34374555 DOI: 10.1021/acs.jpclett.1c02042 |
0.471 |
|
| 2021 |
Zhou C, Wu D, Gagliardi L, Truhlar DG. Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 34338523 DOI: 10.1021/acs.jctc.1c00208 |
0.489 |
|
| 2021 |
Kanchanakungwankul S, Truhlar DG. Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem. Journal of Chemical Theory and Computation. 17: 4823-4830. PMID 34319716 DOI: 10.1021/acs.jctc.1c00440 |
0.334 |
|
| 2021 |
Oakley MS, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings. Molecules (Basel, Switzerland). 26. PMID 34068045 DOI: 10.3390/molecules26102881 |
0.503 |
|
| 2021 |
Yang B, Wu XP, Gagliardi L, Truhlar DG. Importance of Lattice Constants in QM/MM Calculations on Metal-Organic Frameworks. The Journal of Physical Chemistry. B. PMID 34037399 DOI: 10.1021/acs.jpcb.1c02328 |
0.747 |
|
| 2021 |
Long B, Wang Y, Xia Y, He X, Bao JL, Truhlar DG. Atmospheric Kinetics: Bimolecular Reactions of Carbonyl Oxide by a Triple-Level Strategy. Journal of the American Chemical Society. PMID 34029069 DOI: 10.1021/jacs.1c02029 |
0.721 |
|
| 2021 |
Pandharkar R, Hermes MR, Cramer CJ, Truhlar DG, Gagliardi L. Localized Active Space Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 33900078 DOI: 10.1021/acs.jctc.1c00067 |
0.691 |
|
| 2021 |
Sharma P, Bao JJ, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory. Annual Review of Physical Chemistry. 72: 541-564. PMID 33878898 DOI: 10.1146/annurev-physchem-090419-043839 |
0.621 |
|
| 2021 |
Lykhin AO, Truhlar DG, Gagliardi L. Role of Triplet States in the Photodynamics of Aniline. Journal of the American Chemical Society. 143: 5878-5889. PMID 33843225 DOI: 10.1021/jacs.1c00989 |
0.496 |
|
| 2021 |
Zhang D, Hermes MR, Gagliardi L, Truhlar DG. Multiconfiguration Density-Coherence Functional Theory. Journal of Chemical Theory and Computation. PMID 33818081 DOI: 10.1021/acs.jctc.0c01346 |
0.485 |
|
| 2021 |
Varga Z, Liu Y, Li J, Paukku Y, Guo H, Truhlar DG. Potential energy surfaces for high-energy N + O collisions. The Journal of Chemical Physics. 154: 084304. PMID 33639765 DOI: 10.1063/5.0039771 |
0.3 |
|
| 2021 |
Scott TR, Oakley MS, Hermes MR, Sand AM, Lindh R, Truhlar DG, Gagliardi L. Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states. The Journal of Chemical Physics. 154: 074108. PMID 33607874 DOI: 10.1063/5.0039258 |
0.497 |
|
| 2021 |
Ning J, Truhlar DG. Spin-Orbit Coupling Changes the Identity of the Hyper-Open-Shell Ground State of Ce, and the Bond Dissociation Energy of CeH Proves to Be Challenging for Theory. Journal of Chemical Theory and Computation. PMID 33576629 DOI: 10.1021/acs.jctc.0c01124 |
0.304 |
|
| 2020 |
Wu J, Gao LG, Ren W, Truhlar DG. Anharmonic kinetics of the cyclopentane reaction with hydroxyl radical. Chemical Science. 11: 2511-2523. PMID 34084417 DOI: 10.1039/c9sc05632g |
0.345 |
|
| 2020 |
Yuan S, Bao JL, Li C, Xia Y, Truhlar DG, Wang Y. Correction to "Dual Lithiophilic Structure for Uniform Li Deposition". Acs Applied Materials & Interfaces. PMID 33351578 DOI: 10.1021/acsami.0c21250 |
0.611 |
|
| 2020 |
Vos E, Scott TR, González-Vázquez J, Corral I, Truhlar DG, Gagliardi L. Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods. The Journal of Physical Chemistry. A. PMID 33284609 DOI: 10.1021/acs.jpca.0c06814 |
0.49 |
|
| 2020 |
Brandenburg JG, Burke K, Fromager E, Gatti M, Giarrusso S, Gidopoulos NI, Gori-Giorgi P, Gowland D, Helgaker T, Hodgson MJP, Lacombe L, Levi G, Loos PF, Maitra NT, Maurina Morais E, ... ... Truhlar DG, et al. New approaches to study excited states in density functional theory: general discussion. Faraday Discussions. PMID 33245076 DOI: 10.1039/d0fd90026e |
0.581 |
|
| 2020 |
Fromager E, Gidopoulos N, Gori-Giorgi P, Helgaker T, Loos PF, Malcomson T, Pernal K, Savin A, Truhlar DG, Wibowo M, Yang W. Strong correlation in density functional theory: general discussion. Faraday Discussions. PMID 33241821 DOI: 10.1039/d0fd90025g |
0.57 |
|
| 2020 |
Brandenburg JG, Burke K, Civalleri B, Cole DJ, Csányi G, David G, Gidopoulos NI, Gowland D, Helgaker T, Herbst MF, Hourahine B, Irons TJP, Jacob CR, Loos PF, Mehta N, ... ... Truhlar DG, et al. Challenges for large scale simulation: general discussion. Faraday Discussions. PMID 33227116 DOI: 10.1039/d0fd90024a |
0.494 |
|
| 2020 |
Zhu Y, Zheng J, Ye J, Cui Y, Koh K, Kovarik L, Camaioni DM, Fulton JL, Truhlar DG, Neurock M, Cramer CJ, Gutiérrez OY, Lercher JA. Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO to methanol. Nature Communications. 11: 5849. PMID 33208734 DOI: 10.1038/s41467-020-19438-w |
0.772 |
|
| 2020 |
Pandharkar R, Hermes MR, Truhlar DG, Gagliardi L. A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory. The Journal of Physical Chemistry Letters. 10158-10163. PMID 33196208 DOI: 10.1021/acs.jpclett.0c02956 |
0.508 |
|
| 2020 |
Bao JL, Welch BK, Ulusoy IS, Zhang X, Xu X, Wilson AK, Truhlar DG. Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds. The Journal of Physical Chemistry. A. PMID 33180508 DOI: 10.1021/acs.jpca.0c06519 |
0.715 |
|
| 2020 |
Bao JJ, Zhou C, Truhlar DG. Compressed-State Multistate Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 33141587 DOI: 10.1021/acs.jctc.0c00908 |
0.541 |
|
| 2020 |
Bao JJ, Zhou C, Varga Z, Kanchanakungwankul S, Gagliardi L, Truhlar DG. Multi-state pair-density functional theory. Faraday Discussions. PMID 32940325 DOI: 10.1039/D0Fd00037J |
0.662 |
|
| 2020 |
Shu Y, Truhlar DG. Diabatization by Machine Intelligence. Journal of Chemical Theory and Computation. PMID 32886513 DOI: 10.1021/Acs.Jctc.0C00623 |
0.364 |
|
| 2020 |
Sharma P, Truhlar DG, Gagliardi L. Magnetic Coupling in a Tris-hydroxo-bridged Chromium Dimer Occurs Through Ligand Mediated Superexchange in Conjunction with Through- Space Coupling. Journal of the American Chemical Society. PMID 32875795 DOI: 10.1021/Jacs.0C06399 |
0.512 |
|
| 2020 |
Zhang D, Truhlar DG. Unmasking Static Correlation Error in Hybrid Kohn-Sham Density Functional Theory. Journal of Chemical Theory and Computation. 16: 5432-5440. PMID 32693604 DOI: 10.1021/Acs.Jctc.0C00585 |
0.345 |
|
| 2020 |
Scott TR, Hermes MR, Sand AM, Oakley MS, Truhlar DG, Gagliardi L. Analytic gradients for state-averaged multiconfiguration pair-density functional theory. The Journal of Chemical Physics. 153: 014106. PMID 32640800 DOI: 10.1063/5.0007040 |
0.587 |
|
| 2020 |
Parker KA, Truhlar DG. Semiglobal diabatic potential energy matrix for the N-H photodissociation of methylamine. The Journal of Chemical Physics. 152: 244309. PMID 32610943 DOI: 10.1063/5.0008647 |
0.442 |
|
| 2020 |
Li J, Varga Z, Truhlar DG, Guo H. Many-Body Permutationally-Invariant-Polynomial Neural-Network Potential Energy Surface for N. Journal of Chemical Theory and Computation. PMID 32610014 DOI: 10.1021/Acs.Jctc.0C00430 |
0.357 |
|
| 2020 |
Yuan S, Bao JL, Wang N, Zhang X, Wang Y, Truhlar DG, Xia Y. Salt-rich solid electrolyte interphase for safer high-energy-density Li metal batteries with limited Li excess. Chemical Communications (Cambridge, England). PMID 32568350 DOI: 10.1039/D0Cc02481C |
0.665 |
|
| 2020 |
Choudhuri I, Truhlar DG. Calculating and Characterizing the Charge Distributions in Solids. Journal of Chemical Theory and Computation. PMID 32544328 DOI: 10.1021/Acs.Jctc.0C00440 |
0.677 |
|
| 2020 |
Zhang D, Truhlar DG. Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory. Journal of Chemical Theory and Computation. PMID 32525690 DOI: 10.1021/Acs.Jctc.0C00518 |
0.414 |
|
| 2020 |
Shu Y, Zhang L, Sun S, Truhlar DG. Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics. Journal of Chemical Theory and Computation. PMID 32456433 DOI: 10.1021/Acs.Jctc.0C00409 |
0.323 |
|
| 2020 |
Shu Y, Truhlar DG. Relationships Between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory. Journal of Chemical Theory and Computation. PMID 32453951 DOI: 10.1021/Acs.Jctc.0C00320 |
0.413 |
|
| 2020 |
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Truhlar DG, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997 |
0.78 |
|
| 2020 |
Shu Y, Zhang L, Mai S, Sun S, Gonzalez L, Truhlar DG. Implementation of Coherent Switching with Decay of Mixing into the SHARC program. Journal of Chemical Theory and Computation. PMID 32250624 DOI: 10.1021/Acs.Jctc.0C00112 |
0.331 |
|
| 2020 |
Li SJ, Gagliardi L, Truhlar DG. Extended separated-pair approximation for transition metal potential energy curves. The Journal of Chemical Physics. 152: 124118. PMID 32241117 DOI: 10.1063/5.0003048 |
0.538 |
|
| 2020 |
Choudhuri I, Truhlar DG. Improved Predictive Tools for Structural Properties of Metal-Organic Frameworks. Molecules (Basel, Switzerland). 25. PMID 32231071 DOI: 10.3390/Molecules25071552 |
0.679 |
|
| 2020 |
Janesko BG, Verma P, Scalmani G, Frisch MJ, Truhlar DG. M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases. The Journal of Physical Chemistry Letters. PMID 32208727 DOI: 10.1021/Acs.Jpclett.0C00549 |
0.355 |
|
| 2020 |
Ning J, Truhlar DG. The valence and Rydberg states of dienes. Physical Chemistry Chemical Physics : Pccp. PMID 32124876 DOI: 10.1039/C9Cp06952F |
0.422 |
|
| 2020 |
Zhang L, Truhlar DG, Sun S. Association of Cl with CH by unified variable-reaction-coordinate and reaction-path variational transition-state theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 32123079 DOI: 10.1073/Pnas.1920018117 |
0.393 |
|
| 2020 |
Wu J, Gao LG, Varga Z, Xu X, Ren W, Truhlar DG. Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible. Angewandte Chemie (International Ed. in English). PMID 32101635 DOI: 10.1002/Anie.202001065 |
0.362 |
|
| 2020 |
Stoneburner SJ, Truhlar DG, Gagliardi L. Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange. The Journal of Physical Chemistry. A. PMID 31962045 DOI: 10.1021/Acs.Jpca.9B10772 |
0.502 |
|
| 2020 |
Shu Y, Zhang L, Varga Z, Parker KA, Kanchanakungwankul S, Sun S, Truhlar DG. Conservation of Angular Momentum in Direct Nonadiabatic Dynamics. The Journal of Physical Chemistry Letters. PMID 31958368 DOI: 10.1021/Acs.Jpclett.9B03749 |
0.38 |
|
| 2020 |
Wang Y, Verma P, Zhang L, Li Y, Liu Z, Truhlar DG, He X. M06-SX screened-exchange density functional for chemistry and solid-state physics. Proceedings of the National Academy of Sciences of the United States of America. PMID 31953258 DOI: 10.1073/Pnas.1913699117 |
0.506 |
|
| 2020 |
Mandal M, Cramer CJ, Truhlar DG, Sauer J, Gagliardi L. Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks Acs Catalysis. 10: 10051-10059. DOI: 10.1021/Acscatal.0C02300 |
0.614 |
|
| 2020 |
Chen L, Ye J, Yang Y, Yin P, Feng H, Chen C, Zhang X, Wei M, Truhlar DG. Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni Acs Catalysis. 10: 7240-7249. DOI: 10.1021/Acscatal.0C01441 |
0.776 |
|
| 2020 |
Choudhuri I, Truhlar DG. Photogenerated Charge Separation in a CdSe Nanocluster Encapsulated in a Metal–Organic Framework for Improved Photocatalysis The Journal of Physical Chemistry C. 124: 8504-8513. DOI: 10.1021/Acs.Jpcc.0C00007 |
0.631 |
|
| 2020 |
Ferro-Costas D, Truhlar DG, Fernández-Ramos A. Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator Computer Physics Communications. 256: 107457. DOI: 10.1016/J.Cpc.2020.107457 |
0.394 |
|
| 2020 |
Wu J, Gao LG, Ning H, Ren W, Truhlar DG. Direct dynamics of a large complex hydrocarbon reaction system: The reaction of OH with exo-tricyclodecane (the main component of Jet Propellant-10) Combustion and Flame. 216: 82-91. DOI: 10.1016/J.Combustflame.2020.02.019 |
0.381 |
|
| 2020 |
Presti D, Kadlec J, Truhlar DG, Gagliardi L. Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies Theoretical Chemistry Accounts. 139. DOI: 10.1007/S00214-019-2539-6 |
0.58 |
|
| 2020 |
Xia L, Liao X, He Q, Wang H, Zhao Y, Truhlar DG. Multistep Reaction Pathway for CO
2
Reduction on Hydride‐Capped Si Nanosheets Chemcatchem. 12: 722-725. DOI: 10.1002/Cctc.201901105 |
0.311 |
|
| 2019 |
Zhang L, Truhlar DG, Sun S. Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol. The Journal of Chemical Physics. 151: 154306. PMID 31640376 DOI: 10.1063/1.5124870 |
0.454 |
|
| 2019 |
Xing L, Wang Z, Truhlar DG. Multistructural Anharmonicity Controls the Radical Generation Process in Biofuel Combustion. Journal of the American Chemical Society. 141: 18531-18543. PMID 31637914 DOI: 10.1021/Jacs.9B09194 |
0.357 |
|
| 2019 |
Sand AM, Kidder KM, Truhlar DG, Gagliardi L. Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals. The Journal of Physical Chemistry. A. PMID 31609619 DOI: 10.1021/Acs.Jpca.9B08134 |
0.6 |
|
| 2019 |
Shu Y, Kryven J, Sampaio de Oliveira-Filho AG, Zhang L, Song GL, Li SL, Meana-Pañeda R, Fu B, Bowman JM, Truhlar DG. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited Σ state of OH by molecular hydrogen. The Journal of Chemical Physics. 151: 104311. PMID 31521070 DOI: 10.1063/1.5111547 |
0.555 |
|
| 2019 |
Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, ... ... Truhlar DG, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/Acs.Jctc.9B00532 |
0.8 |
|
| 2019 |
Carlson RK, Truhlar DG, Gagliardi L. On-Top Ratio for Atoms and Molecules. The Journal of Physical Chemistry. A. PMID 31436419 DOI: 10.1021/Acs.Jpca.9B04259 |
0.486 |
|
| 2019 |
Bao JJ, Truhlar DG. Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals. Journal of Chemical Theory and Computation. PMID 31411880 DOI: 10.1021/Acs.Jctc.9B00535 |
0.569 |
|
| 2019 |
Verma P, Janesko BG, Wang Y, He X, Scalmani G, Frisch MJ, Truhlar DG. M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications. Journal of Chemical Theory and Computation. PMID 31381338 DOI: 10.1021/Acs.Jctc.9B00411 |
0.487 |
|
| 2019 |
Gao LG, Zhang RM, Xu X, Truhlar DG. Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving. Journal of the American Chemical Society. PMID 31362505 DOI: 10.1021/Jacs.9B06506 |
0.361 |
|
| 2019 |
Dong SS, Gagliardi L, Truhlar DG. Nature of the 11Bu and 21Ag excited states of butadiene and the Goldilocks principle of basis set diffuseness. Journal of Chemical Theory and Computation. PMID 31306007 DOI: 10.1021/Acs.Jctc.9B00549 |
0.779 |
|
| 2019 |
Zhou C, Gagliardi L, Truhlar DG. State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine. Physical Chemistry Chemical Physics : Pccp. PMID 31204766 DOI: 10.1039/C9Cp02240F |
0.588 |
|
| 2019 |
Wu XP, Gagliardi L, Truhlar D. The Multilink F* Method for QM/MM Calculations of Complex Systems. Journal of Chemical Theory and Computation. PMID 31145606 DOI: 10.1021/Acs.Jctc.9B00274 |
0.75 |
|
| 2019 |
Zheng J, Ye J, Ortuño MA, Fulton JL, Gutiérrez OY, Camaioni DM, Motkuri RK, Li Z, Webber TE, Mehdi BL, Browning ND, Penn RL, Farha OK, Hupp JT, Truhlar D, et al. Selective Methane Oxidation to Methanol on Cu-oxo Dimers Stabilized by Zirconia Nodes of NU-1000 Metal-Organic Framework. Journal of the American Chemical Society. PMID 31117650 DOI: 10.1021/Jacs.9B02902 |
0.786 |
|
| 2019 |
Truhlar DG, Hiberty PC, Shaik S, Gordon MS, Danovich D. Orbitals and Interpretation of Photoelectron Spectroscopy Experiments and (e,2e) Ionization Experiments. Angewandte Chemie (International Ed. in English). PMID 31081208 DOI: 10.1002/Anie.201904609 |
0.313 |
|
| 2019 |
Long B, Bao JL, Truhlar DG. Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry. Nature Communications. 10: 2003. PMID 31043594 DOI: 10.1038/S41467-019-09948-7 |
0.69 |
|
| 2019 |
Zhang L, Truhlar DG, Sun S. Correction: Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol. Physical Chemistry Chemical Physics : Pccp. PMID 30919862 DOI: 10.1039/C9Cp90093D |
0.347 |
|
| 2019 |
Sharma P, Bernales V, Knecht S, Truhlar DG, Gagliardi L. Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet-triplet gaps in polyacenes and polyacetylenes. Chemical Science. 10: 1716-1723. PMID 30842836 DOI: 10.1039/C8Sc03569E |
0.544 |
|
| 2019 |
Yuan S, Bao JL, Li C, Xia YY, Truhlar DG, Wang YG. Dual Lithiophilic Structure for Uniform Li Deposition. Acs Applied Materials & Interfaces. PMID 30801169 DOI: 10.1021/Acsami.8B19654 |
0.661 |
|
| 2019 |
Dong SS, Huang KB, Gagliardi L, Truhlar DG. State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound. The Journal of Physical Chemistry. A. PMID 30779572 DOI: 10.1021/Acs.Jpca.9B01301 |
0.788 |
|
| 2019 |
Zhou C, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces. The Journal of Physical Chemistry. A. PMID 30763100 DOI: 10.1021/Acs.Jpca.8B12479 |
0.494 |
|
| 2019 |
Marín MDC, De Vico L, Dong SS, Gagliardi L, Truhlar DG, Olivucci M. Assessment of MC-PDFT excitation energies for a set of QM/MM models of rhodopsins. Journal of Chemical Theory and Computation. PMID 30721054 DOI: 10.1021/Acs.Jctc.8B01069 |
0.795 |
|
| 2019 |
Bao JJ, Gagliardi L, Truhlar DG. Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 30715896 DOI: 10.1021/Acs.Jpclett.8B03846 |
0.68 |
|
| 2019 |
Wu XP, Gagliardi L, Truhlar DG. Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts. The Journal of Chemical Physics. 150: 041701. PMID 30709313 DOI: 10.1063/1.5043538 |
0.731 |
|
| 2019 |
Verma P, Wang Y, Ghosh S, He X, Truhlar DG. Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties. The Journal of Physical Chemistry. A. PMID 30707029 DOI: 10.1021/Acs.Jpca.8B11499 |
0.72 |
|
| 2019 |
Zhang YC, Zhang JZ, Kouri DJ, Haug K, Schwenke DW, Truhlar DG. Quantum mechanical calculations of vibrational population inversion in chemical reactions: Numerically exact L2-amplitude-density study of the H2Br reactive system. Physical Review Letters. 60: 2367-2370. PMID 10038333 DOI: 10.1103/Physrevlett.60.2367 |
0.355 |
|
| 2019 |
Yang B, Sharkas K, Gagliardi L, Truhlar DG. The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks Catalysis Science & Technology. 9: 7003-7015. DOI: 10.1039/C9Cy01069F |
0.509 |
|
| 2019 |
Otake K, Ye J, Mandal M, Islamoglu T, Buru CT, Hupp JT, Delferro M, Truhlar DG, Cramer CJ, Farha OK. Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal–Organic Frameworks Acs Catalysis. 9: 5383-5390. DOI: 10.1021/Acscatal.9B01043 |
0.763 |
|
| 2019 |
He Q, Liao X, Xia L, Li Z, Wang H, Zhao Y, Truhlar DG. Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research The Journal of Physical Chemistry C. 123: 20737-20747. DOI: 10.1021/Acs.Jpcc.9B05235 |
0.457 |
|
| 2019 |
Choudhuri I, Truhlar DG. HLE17: An Efficient Way To Predict Band Gaps of Complex Materials The Journal of Physical Chemistry C. 123: 17416-17424. DOI: 10.1021/Acs.Jpcc.9B04683 |
0.669 |
|
| 2019 |
Presti D, Stoneburner SJ, Truhlar DG, Gagliardi L. Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems The Journal of Physical Chemistry C. 123: 11899-11907. DOI: 10.1021/Acs.Jpcc.9B00222 |
0.523 |
|
| 2019 |
Vissers GO, Zhang W, Vilches OE, Liu W, Yu HS, Truhlar DG, Campbell CT. Heats of Adsorption of N2, CO, Ar, and CH4 versus Coverage on the Zr-Based MOF NU-1000: Measurements and DFT Calculations The Journal of Physical Chemistry C. 123: 6586-6591. DOI: 10.1021/Acs.Jpcc.8B12263 |
0.306 |
|
| 2019 |
Yang B, Wu X, Gagliardi L, Truhlar DG. Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2498-Y |
0.733 |
|
| 2019 |
Wu X, Choudhuri I, Truhlar DG. Computational Studies of Photocatalysis with Metal–Organic Frameworks Energy & Environmental Materials. 2: 251-263. DOI: 10.1002/eem2.12051 |
0.745 |
|
| 2018 |
Long B, Bao JL, Truhlar DG. Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry. Journal of the American Chemical Society. PMID 30543103 DOI: 10.1021/Jacs.8B11766 |
0.735 |
|
| 2018 |
Sharma P, Bernales V, Truhlar DG, Gagliardi L. Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 30540476 DOI: 10.1021/Acs.Jpclett.8B03277 |
0.551 |
|
| 2018 |
Bao JL, Truhlar DG. Effect of energy dependence of the density of states on pressure-dependent rate constants. Physical Chemistry Chemical Physics : Pccp. 20: 30475-30479. PMID 30511083 DOI: 10.1039/C8Cp05915B |
0.709 |
|
| 2018 |
Shu Y, Dong SS, Parker KA, Bao JL, Zhang L, Truhlar DG. Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy. Physical Chemistry Chemical Physics : Pccp. PMID 30489584 DOI: 10.1039/C8Cp04914A |
0.803 |
|
| 2018 |
Varga Z, Verma P, Truhlar DG. Is Inversion of Phosphorus Trihalides (PF, PCl, PBr, and PI) a Diradical Process? The Journal of Physical Chemistry. A. PMID 30485104 DOI: 10.1021/Acs.Jpca.8B11103 |
0.431 |
|
| 2018 |
Xing L, Bao JL, Wang Z, Wang X, Truhlar DG. Relative rates of hydrogen shift isomerizations depend strongly on multiple-structure anharmonicity. Journal of the American Chemical Society. PMID 30468384 DOI: 10.1021/Jacs.8B09381 |
0.711 |
|
| 2018 |
Zhang L, Truhlar DG, Sun S. Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol. Physical Chemistry Chemical Physics : Pccp. PMID 30387801 DOI: 10.1039/C8Cp05215H |
0.409 |
|
| 2018 |
Zhao Y, Xia L, Liao X, He Q, Zhao MX, Truhlar DG. Extrapolation of high-order correlation energies: the WMS model. Physical Chemistry Chemical Physics : Pccp. PMID 30357169 DOI: 10.1039/C8Cp04973D |
0.461 |
|
| 2018 |
Varga Z, Parker KA, Truhlar DG. Direct diabatization based on nonadiabatic couplings: the N/D method. Physical Chemistry Chemical Physics : Pccp. PMID 30320314 DOI: 10.1039/C8Cp03410A |
0.378 |
|
| 2018 |
Wang Y, Verma P, Jin X, Truhlar DG, He X. Revised M06 density functional for main-group and transition-metal chemistry. Proceedings of the National Academy of Sciences of the United States of America. PMID 30237285 DOI: 10.1073/Pnas.1810421115 |
0.497 |
|
| 2018 |
Bao JL, Verma P, Truhlar DG. How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds? Physical Chemistry Chemical Physics : Pccp. PMID 30167614 DOI: 10.1039/C8Cp04280B |
0.726 |
|
| 2018 |
Engelage E, Schulz N, Heinen F, Huber SM, Truhlar D, Cramer C. Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30152113 DOI: 10.1002/Chem.201803652 |
0.728 |
|
| 2018 |
Liu J, Ye J, Li Z, Otake KI, Liao Y, Peters AW, Noh H, Truhlar DG, Gagliardi L, Cramer CJ, Farha OK, Hupp JT. Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization. Journal of the American Chemical Society. PMID 30141922 DOI: 10.1021/Jacs.8B06006 |
0.781 |
|
| 2018 |
Ghosh S, Verma P, Cramer CJ, Gagliardi L, Truhlar DG. Combining Wave Function Methods with Density Functional Theory for Excited States. Chemical Reviews. PMID 30044618 DOI: 10.1021/Acs.Chemrev.8B00193 |
0.799 |
|
| 2018 |
Sand AM, Hoyer CE, Truhlar DG, Gagliardi L. State-interaction pair-density functional theory. The Journal of Chemical Physics. 149: 024106. PMID 30007390 DOI: 10.1063/1.5036727 |
0.557 |
|
| 2018 |
Oakley MS, Bao JJ, Klobukowski M, Truhlar DG, Gagliardi L. Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P to Two P. The Journal of Physical Chemistry. A. PMID 29870248 DOI: 10.1021/Acs.Jpca.7B12366 |
0.663 |
|
| 2018 |
Wu XP, Gagliardi L, Truhlar DG. Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms. Molecules (Basel, Switzerland). 23. PMID 29848948 DOI: 10.3390/Molecules23061309 |
0.736 |
|
| 2018 |
Long B, Bao JL, Truhlar DG. Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere. Proceedings of the National Academy of Sciences of the United States of America. PMID 29844185 DOI: 10.1073/Pnas.1804453115 |
0.689 |
|
| 2018 |
Wu XP, Gagliardi L, Truhlar DG. Cerium Metal-Organic Framework for Photocatalysis. Journal of the American Chemical Society. PMID 29807431 DOI: 10.1021/Jacs.8B03613 |
0.73 |
|
| 2018 |
Sharma P, Truhlar DG, Gagliardi L. Publisher's Note: "Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO" [J. Chem. Phys. 148, 124305 (2018)]. The Journal of Chemical Physics. 148: 169901. PMID 29716207 DOI: 10.1063/1.5036528 |
0.516 |
|
| 2018 |
Bao JL, Gagliardi L, Truhlar DG. Self-Interaction Error in Density Functional Theory: An Appraisal. The Journal of Physical Chemistry Letters. PMID 29624392 DOI: 10.1021/Acs.Jpclett.8B00242 |
0.738 |
|
| 2018 |
Sharma P, Truhlar DG, Gagliardi L. Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO. The Journal of Chemical Physics. 148: 124305. PMID 29604854 DOI: 10.1063/1.5021185 |
0.565 |
|
| 2018 |
Bao JJ, Dong SS, Gagliardi L, Truhlar DG. Automatic selection of an active space for calculating electronic excitation spectra by MS-CASPT2 or MC-PDFT. Journal of Chemical Theory and Computation. PMID 29486125 DOI: 10.1021/Acs.Jctc.8B00032 |
0.79 |
|
| 2018 |
Dong SS, Gagliardi L, Truhlar DG. Excitation spectra of retinal by multiconfiguration pair-density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 29484326 DOI: 10.1039/C7Cp07275A |
0.768 |
|
| 2018 |
Stoneburner SJ, Truhlar DG, Gagliardi L. MC-PDFT can calculate singlet-triplet splittings of organic diradicals. The Journal of Chemical Physics. 148: 064108. PMID 29448785 DOI: 10.1063/1.5017132 |
0.549 |
|
| 2018 |
Verma P, Varga Z, Truhlar DG. Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···ethane, and FeF2···ethylene. The Journal of Physical Chemistry. A. PMID 29420033 DOI: 10.1021/Acs.Jpca.7B12652 |
0.339 |
|
| 2018 |
Bernales V, Ortuño MA, Truhlar DG, Cramer CJ, Gagliardi L. Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis. Acs Central Science. 4: 5-19. PMID 29392172 DOI: 10.1021/Acscentsci.7B00500 |
0.646 |
|
| 2018 |
Yang B, Gagliardi L, Truhlar DG. Transition states of spin-forbidden reactions. Physical Chemistry Chemical Physics : Pccp. PMID 29355254 DOI: 10.1039/C7Cp07227A |
0.546 |
|
| 2018 |
Hu SX, Li WL, Lu JB, Bao JL, Yu HS, Truhlar DG, Gibson JK, Marçalo J, Zhou M, Riedel S, Schwarz WHE, Li J. On Upper Limits of Oxidation-States in Chemistry. Angewandte Chemie (International Ed. in English). PMID 29314484 DOI: 10.1002/Anie.201711450 |
0.683 |
|
| 2018 |
Sharma P, Truhlar DG, Gagliardi L. Active Space Dependence in Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 29301088 DOI: 10.1021/Acs.Jctc.7B01052 |
0.515 |
|
| 2018 |
Gao LG, Zheng J, Fernandez-Ramos A, Truhlar DG, Xu X. Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures. Journal of the American Chemical Society. PMID 29299932 DOI: 10.1021/Jacs.7B12773 |
0.586 |
|
| 2018 |
Ye J, Cammarota RC, Xie J, Vollmer MV, Truhlar DG, Cramer CJ, Lu CC, Gagliardi L. Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation Acs Catalysis. 8: 4955-4968. DOI: 10.1021/Acscatal.8B00803 |
0.78 |
|
| 2018 |
Yang B, Truhlar DG. Computational Design of an Iron Catalyst for Olefin Metathesis Organometallics. 37: 3917-3927. DOI: 10.1021/Acs.Organomet.8B00583 |
0.365 |
|
| 2018 |
Ye J, Cramer CJ, Truhlar DG. Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal–Organic Framework The Journal of Physical Chemistry C. 122: 26987-26997. DOI: 10.1021/Acs.Jpcc.8B09178 |
0.781 |
|
| 2018 |
Presti D, Truhlar DG, Gagliardi L. Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT The Journal of Physical Chemistry C. 122: 12061-12070. DOI: 10.1021/Acs.Jpcc.8B01844 |
0.509 |
|
| 2018 |
Zhang Z, Zhang Y, Li Y, Lin J, Truhlar DG, Huang S. MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries Chemistry of Materials. 30: 3208-3214. DOI: 10.1021/Acs.Chemmater.7B05311 |
0.302 |
|
| 2018 |
Ye J, Gagliardi L, Cramer CJ, Truhlar DG. Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization Journal of Catalysis. 360: 160-167. DOI: 10.1016/J.Jcat.2017.12.007 |
0.786 |
|
| 2018 |
Ferro-Costas D, Cordeiro MND, Truhlar DG, Fernández-Ramos A. Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules Computer Physics Communications. 232: 190-205. DOI: 10.1016/J.Cpc.2018.05.025 |
0.356 |
|
| 2018 |
Xing L, Bao JL, Wang Z, Wang X, Truhlar DG. Hydrogen shift isomerizations in the kinetics of the second oxidation mechanism of alkane combustion. Reactions of the hydroperoxypentylperoxy OOQOOH radical Combustion and Flame. 197: 88-101. DOI: 10.1016/J.Combustflame.2018.07.013 |
0.351 |
|
| 2018 |
Shu Y, Truhlar DG. Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation Chemical Physics. 515: 737-743. DOI: 10.1016/J.Chemphys.2018.06.007 |
0.388 |
|
| 2017 |
Wu XP, Gagliardi L, Truhlar DG. Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000. Physical Chemistry Chemical Physics : Pccp. PMID 29271426 DOI: 10.1039/C7Cp06751H |
0.762 |
|
| 2017 |
Sand AM, Hoyer CE, Sharkas K, Kidder KM, Lindh R, Truhlar DG, Gagliardi L. Analytic Gradients for Complete Active Space Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 29211966 DOI: 10.1021/Acs.Jctc.7B00967 |
0.538 |
|
| 2017 |
Shu Y, Parker KA, Truhlar DG. Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam. The Journal of Physical Chemistry. A. PMID 29200293 DOI: 10.1021/Acs.Jpca.7B11400 |
0.35 |
|
| 2017 |
Zhang W, Ma Y, Santos-López IA, Lownsbury JM, Yu H, Liu WG, Truhlar DG, Campbell CT, Vilches OE. Energetics of van der Waals Adsorption on the Metal-Organic Framework NU-1000 with Zr6-oxo, hydroxo, and aqua nodes. Journal of the American Chemical Society. PMID 29171955 DOI: 10.1021/Jacs.7B10360 |
0.308 |
|
| 2017 |
Bao JL, Truhlar DG. Variational transition state theory: theoretical framework and recent developments. Chemical Society Reviews. PMID 29165460 DOI: 10.1039/C7Cs00602K |
0.705 |
|
| 2017 |
Sharkas K, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe. The Journal of Physical Chemistry. A. PMID 29136466 DOI: 10.1021/Acs.Jpca.7B09779 |
0.545 |
|
| 2017 |
Wang Y, Wang X, Truhlar DG, He X. How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+ and Ne8+? Journal of Chemical Theory and Computation. PMID 29111721 DOI: 10.1021/Acs.Jctc.7B00865 |
0.519 |
|
| 2017 |
Bao JJ, Gagliardi L, Truhlar DG. Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN. Physical Chemistry Chemical Physics : Pccp. PMID 29098207 DOI: 10.1039/C7Cp05156E |
0.668 |
|
| 2017 |
Stoneburner SJ, Shen J, Ajala AO, Piecuch P, Truhlar DG, Gagliardi L. Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data. The Journal of Chemical Physics. 147: 164120. PMID 29096487 DOI: 10.1063/1.4998256 |
0.521 |
|
| 2017 |
Zhang H, Zhang X, Truhlar DG, Xu X. Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition State Theory. The Journal of Physical Chemistry. A. PMID 29095614 DOI: 10.1021/Acs.Jpca.7B09374 |
0.369 |
|
| 2017 |
Bao JL, Wang Y, He X, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error. The Journal of Physical Chemistry Letters. PMID 29090926 DOI: 10.1021/Acs.Jpclett.7B02705 |
0.768 |
|
| 2017 |
Varga Z, Paukku Y, Truhlar DG. Potential energy surfaces for O + O2 collisions. The Journal of Chemical Physics. 147: 154312. PMID 29055336 DOI: 10.1063/1.4997169 |
0.371 |
|
| 2017 |
Xing L, Bao JL, Wang Z, Zhang F, Truhlar DG. Degradation of carbonyl hydroperoxides in the atmosphere and in combustion. Journal of the American Chemical Society. PMID 29022349 DOI: 10.1021/Jacs.7B08297 |
0.714 |
|
| 2017 |
Shu Y, Truhlar DG. Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene? Journal of the American Chemical Society. PMID 28875703 DOI: 10.1021/Jacs.7B06283 |
0.332 |
|
| 2017 |
Varga Z, Verma P, Truhlar DG. Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2. Journal of the American Chemical Society. PMID 28809102 DOI: 10.1021/Jacs.7B06107 |
0.318 |
|
| 2017 |
Li SL, Truhlar DG. Full-dimensional multi-state simulation of the photodissociation of thioanisole. The Journal of Chemical Physics. 147: 044311. PMID 28764367 DOI: 10.1063/1.4994923 |
0.329 |
|
| 2017 |
Wang Y, Jin X, Yu HS, Truhlar DG, He X. Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics. Proceedings of the National Academy of Sciences of the United States of America. PMID 28739954 DOI: 10.1073/Pnas.1705670114 |
0.442 |
|
| 2017 |
Paukku Y, Yang KR, Varga Z, Song G, Bender JD, Truhlar DG. Potential energy surfaces of quintet and singlet O4. The Journal of Chemical Physics. 147: 034301. PMID 28734300 DOI: 10.1063/1.4993624 |
0.491 |
|
| 2017 |
Platero-Prats AE, League AB, Bernales V, Ye J, Gallington LC, Vjunov A, Schweitzer NM, Li Z, Zheng J, Mehdi BL, Stevens AJ, Dohnalkova A, Balasubramanian M, Farha OK, Hupp JT, ... ... Truhlar DG, et al. Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-hydroxo Clusters to Form Hetero-Bimetallic Nanowires. Journal of the American Chemical Society. PMID 28696712 DOI: 10.1021/Jacs.7B04997 |
0.786 |
|
| 2017 |
Simon-Carballido L, Bao JL, Alves TV, Meana-Pañeda R, Truhlar DG, Fernandez-Ramos A. Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and its Use to Assess More Approximate Methods. Journal of Chemical Theory and Computation. PMID 28665605 DOI: 10.1021/Acs.Jctc.7B00451 |
0.702 |
|
| 2017 |
Carlson RK, Truhlar DG, Gagliardi L. On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking. The Journal of Physical Chemistry. A. PMID 28653838 DOI: 10.1021/Acs.Jpca.7B04259 |
0.497 |
|
| 2017 |
Li X, You X, Law CK, Truhlar DG. Kinetics and branching fractions of the hydrogen abstraction reaction from methyl butenoates by H atoms. Physical Chemistry Chemical Physics : Pccp. PMID 28612859 DOI: 10.1039/C7Cp01686G |
0.416 |
|
| 2017 |
Ghosh S, Cramer CJ, Truhlar DG, Gagliardi L. Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems. Chemical Science. 8: 2741-2750. PMID 28553509 DOI: 10.1039/C6Sc05036K |
0.794 |
|
| 2017 |
Verma P, Varga Z, Klein JEMN, Cramer CJ, Que L, Truhlar DG. Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes. Physical Chemistry Chemical Physics : Pccp. PMID 28484765 DOI: 10.1039/C7Cp01263B |
0.593 |
|
| 2017 |
Verma P, Truhlar DG. Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules? Physical Chemistry Chemical Physics : Pccp. PMID 28474021 DOI: 10.1039/C7Cp01576C |
0.375 |
|
| 2017 |
Bao JL, Xing L, Truhlar DG. Dual-level method for estimating multi-structural partition functions with torsional anharmonicity. Journal of Chemical Theory and Computation. PMID 28467711 DOI: 10.1021/Acs.Jctc.7B00232 |
0.698 |
|
| 2017 |
Wilbraham L, Verma P, Truhlar DG, Gagliardi L, Ciofini I. Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost. The Journal of Physical Chemistry Letters. 2026-2030. PMID 28436662 DOI: 10.1021/Acs.Jpclett.7B00570 |
0.504 |
|
| 2017 |
Shu Y, Parker KA, Truhlar DG. Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method That Correctly Describes S1/S0 Conical Intersections. The Journal of Physical Chemistry Letters. PMID 28418680 DOI: 10.1021/Acs.Jpclett.7B00594 |
0.41 |
|
| 2017 |
Verma P, Wang B, Fernandez LE, Truhlar DG. A Physical Molecular Mechanics Method for Damped Dispersion. The Journal of Physical Chemistry. A. PMID 28328203 DOI: 10.1021/Acs.Jpca.7B02384 |
0.404 |
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| 2017 |
Long B, Bao JL, Truhlar DG. Reaction of SO2 with OH in the atmosphere. Physical Chemistry Chemical Physics : Pccp. PMID 28265640 DOI: 10.1039/C7Cp00497D |
0.714 |
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| 2017 |
Li SL, Truhlar DG. Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole. The Journal of Chemical Physics. 146: 064301. PMID 28201879 DOI: 10.1063/1.4975121 |
0.436 |
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| 2017 |
Bao JL, Zhang X, Xu X, Truhlar DG. Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory. Physical Chemistry Chemical Physics : Pccp. PMID 28177019 DOI: 10.1039/C6Cp08896A |
0.724 |
|
| 2017 |
Meana-Pañeda R, Xu X, Ma H, Truhlar DG. Computational Kinetics of Triplet Oxygen Atoms by Variational Transition State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH. The Journal of Physical Chemistry. A. PMID 28140597 DOI: 10.1021/Acs.Jpca.6B10600 |
0.428 |
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| 2017 |
Grofe A, Qu Z, Truhlar DG, Li H, Gao J. Diabatic-At-Construction (DAC) Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory. Journal of Chemical Theory and Computation. PMID 28135420 DOI: 10.1021/Acs.Jctc.6B01176 |
0.553 |
|
| 2017 |
Sand AM, Truhlar DG, Gagliardi L. Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene. The Journal of Chemical Physics. 146: 034101. PMID 28109218 DOI: 10.1063/1.4973709 |
0.581 |
|
| 2017 |
Dong X, Yu H, Ma Y, Bao JL, Truhlar DG, Wang Y, Xia Y. All-Organic Rechargeable Battery with Reversibility Supported by "Water-in-Salt" Electrolyte. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28075043 DOI: 10.1002/Chem.201700063 |
0.659 |
|
| 2017 |
Sand AM, Truhlar DG, Gagliardi L. Erratum: “Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene” [J. Chem. Phys. 146, 034101 (2017)] The Journal of Chemical Physics. 146: 189901. DOI: 10.1063/1.4983187 |
0.54 |
|
| 2017 |
Huang S, Verma P, Truhlar DG. Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional The Journal of Physical Chemistry C. 121: 23955-23963. DOI: 10.1021/Acs.Jpcc.7B09000 |
0.319 |
|
| 2017 |
Verma P, Truhlar DG. HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies The Journal of Physical Chemistry C. 121: 7144-7154. DOI: 10.1021/Acs.Jpcc.7B01066 |
0.375 |
|
| 2017 |
Ye J, Gagliardi L, Cramer CJ, Truhlar DG. Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization Journal of Catalysis. 354: 278-286. DOI: 10.1016/J.Jcat.2017.08.011 |
0.785 |
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| 2017 |
Yu HS, Fiedler LJ, Alecu I, Truhlar DG. Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries Computer Physics Communications. 210: 132-138. DOI: 10.1016/J.Cpc.2016.09.004 |
0.316 |
|
| 2017 |
Karach I, Botvinik A, Truhlar DG, Wu W, Shurki A. Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions Computational and Theoretical Chemistry. 1116: 234-241. DOI: 10.1016/J.Comptc.2017.05.031 |
0.39 |
|
| 2016 |
Yu HS, He X, Li SL, Truhlar DG. MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions. Chemical Science. 7: 5032-5051. PMID 30155154 DOI: 10.1039/C6Sc00705H |
0.569 |
|
| 2016 |
Yu HS, He X, Li SL, Truhlar DG. Correction: MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions. Chemical Science. 7: 6278-6279. PMID 30124670 DOI: 10.1039/c6sc90044e |
0.366 |
|
| 2016 |
Odoh SO, Manni GL, Carlson RK, Truhlar DG, Gagliardi L. Separated-pair approximation and separated-pair pair-density functional theory. Chemical Science. 7: 2399-2413. PMID 29997782 DOI: 10.1039/C5Sc03321G |
0.583 |
|
| 2016 |
Verma P, Truhlar DG. HLE16: A Local Kohn-Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies. The Journal of Physical Chemistry Letters. PMID 28033712 DOI: 10.1021/Acs.Jpclett.6B02757 |
0.404 |
|
| 2016 |
Bao JL, Odoh SO, Gagliardi L, Truhlar DG. Predicting Bond Dissociation Energies of Transition Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs. Journal of Chemical Theory and Computation. PMID 28001390 DOI: 10.1021/Acs.Jctc.6B01102 |
0.764 |
|
| 2016 |
Gagliardi L, Truhlar DG, Li Manni G, Carlson RK, Hoyer CE, Bao JL. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems. Accounts of Chemical Research. PMID 28001359 DOI: 10.1021/Acs.Accounts.6B00471 |
0.776 |
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| 2016 |
Duanmu K, Truhlar DG. Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces. Journal of Chemical Theory and Computation. PMID 27983852 DOI: 10.1021/Acs.Jctc.6B01156 |
0.375 |
|
| 2016 |
Bao JL, Zhang X, Truhlar DG. Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 27834727 DOI: 10.1073/Pnas.1616208113 |
0.745 |
|
| 2016 |
Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, ... Truhlar DG, et al. Blind test of density-functional-based methods on intermolecular interaction energies. The Journal of Chemical Physics. 145: 124105. PMID 27782652 DOI: 10.1063/1.4961095 |
0.759 |
|
| 2016 |
Yu HS, Li SL, Truhlar DG. Perspective: Kohn-Sham density functional theory descending a staircase. The Journal of Chemical Physics. 145: 130901. PMID 27782430 DOI: 10.1063/1.4963168 |
0.401 |
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| 2016 |
Gallington LC, Kim IS, Liu WG, Yakovenko AA, Platero-Prats AE, Li Z, Wang TC, Hupp JT, Farha OK, Truhlar DG, Martinson AB, Chapman KW. Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions. Journal of the American Chemical Society. PMID 27696836 DOI: 10.1021/Jacs.6B08711 |
0.303 |
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| 2016 |
Long B, Bao JL, Truhlar DG. Atmospheric Chemistry of Criegee Intermediates. Unimolecular Reactions and Reactions with Water. Journal of the American Chemical Society. PMID 27682870 DOI: 10.1021/Jacs.6B08655 |
0.723 |
|
| 2016 |
Bao JL, Sand A, Gagliardi L, Truhlar DG. Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals. Journal of Chemical Theory and Computation. PMID 27438755 DOI: 10.1021/Acs.Jctc.6B00569 |
0.768 |
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| 2016 |
Lin W, Meana-Pañeda R, Varga Z, Truhlar DG. A quasiclassical trajectory study of the N2(X(1)Σ) + O((3)P) → NO(X(2)Π) + N((4)S) reaction. The Journal of Chemical Physics. 144: 234314. PMID 27334169 DOI: 10.1063/1.4954042 |
0.343 |
|
| 2016 |
Bao JL, Zhang X, Truhlar DG. Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation. Physical Chemistry Chemical Physics : Pccp. PMID 27273734 DOI: 10.1039/C6Cp02765B |
0.73 |
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| 2016 |
Tang B, Huang S, Fang Y, Hu J, Malonzo C, Truhlar DG, Stein A. Mechanism of electrochemical lithiation of a metal-organic framework without redox-active nodes. The Journal of Chemical Physics. 144: 194702. PMID 27208960 DOI: 10.1063/1.4948706 |
0.314 |
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| 2016 |
Hoyer CE, Parker K, Gagliardi L, Truhlar DG. The DQ and DQΦ electronic structure diabatization methods: Validation for general applications. The Journal of Chemical Physics. 144: 194101. PMID 27208930 DOI: 10.1063/1.4948728 |
0.537 |
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| 2016 |
Li X, Xu X, You X, Truhlar DG. Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate. The Journal of Physical Chemistry. A. PMID 27191950 DOI: 10.1021/Acs.Jpca.6B02600 |
0.386 |
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| 2016 |
Borycz J, Paier J, Verma P, Darago LE, Xiao DJ, Truhlar DG, Long JR, Gagliardi L. Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O. Inorganic Chemistry. PMID 27136308 DOI: 10.1021/Acs.Inorgchem.6B00467 |
0.473 |
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| 2016 |
Nangia S, Jasper AW, Miller TF, Truhlar DG. Erratum: "Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method" [J. Chem. Phys. 120, 3586 (2004)]. The Journal of Chemical Physics. 144: 139901. PMID 27059592 DOI: 10.1063/1.4944694 |
0.701 |
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| 2016 |
Bao JL, Truhlar DG. Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations. Physical Chemistry Chemical Physics : Pccp. PMID 27009479 DOI: 10.1039/C6Cp00816J |
0.729 |
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| 2016 |
Bao JL, Zheng J, Truhlar DG. Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory. Journal of the American Chemical Society. PMID 26841076 DOI: 10.1021/Jacs.5B11938 |
0.77 |
|
| 2016 |
Mielke SL, Truhlar DG. A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies. The Journal of Chemical Physics. 144: 034110. PMID 26801023 DOI: 10.1063/1.4939869 |
0.628 |
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| 2016 |
Hoyer CE, Ghosh S, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory is as Acccurate as CASPT2 for Electronic Excitation. The Journal of Physical Chemistry Letters. PMID 26794241 DOI: 10.1021/Acs.Jpclett.5B02773 |
0.73 |
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| 2016 |
Hoyer CE, Li Manni G, Truhlar DG, Gagliardi L. Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2 (+)), and anionic (Fe2 (-)) species" [J. Chem. Phys. 142, 244304 (2015)]. The Journal of Chemical Physics. 144: 027101. PMID 26772588 DOI: 10.1063/1.4939241 |
0.435 |
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| 2016 |
Varga Z, Meana-Pañeda R, Song G, Paukku Y, Truhlar DG. Potential energy surface of triplet N2O2. The Journal of Chemical Physics. 144: 024310. PMID 26772574 DOI: 10.1063/1.4939008 |
0.445 |
|
| 2016 |
Lin W, Varga Z, Song G, Paukku Y, Truhlar DG. Global triplet potential energy surfaces for the N2(X(1)Σ) + O((3)P) → NO(X(2)Π) + N((4)S) reaction. The Journal of Chemical Physics. 144: 024309. PMID 26772573 DOI: 10.1063/1.4938241 |
0.438 |
|
| 2016 |
Yu HS, He X, Truhlar DG. MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids. Journal of Chemical Theory and Computation. PMID 26722866 DOI: 10.1021/Acs.Jctc.5B01082 |
0.555 |
|
| 2016 |
Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole Von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, ... Truhlar DG, et al. Blind test of density-functional-based methods on intermolecular interaction energies Journal of Chemical Physics. 145. DOI: 10.1063/1.4961095 |
0.694 |
|
| 2016 |
Yu HS, He X, Li SL, Truhlar DG. MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions Chemical Science. 7: 5032-5051. DOI: 10.1039/c6sc00705h |
0.504 |
|
| 2016 |
Duanmu K, Friedrich J, Truhlar DG. Thermodynamics of Metal Nanoparticles: Energies and Enthalpies of Formation of Magnesium Clusters and Nanoparticles as Large as 1.3 nm The Journal of Physical Chemistry C. 120: 26110-26118. DOI: 10.1021/Acs.Jpcc.6B08371 |
0.304 |
|
| 2016 |
Lownsbury JM, Santos-López IA, Zhang W, Campbell CT, Yu HS, Liu WG, Cramer CJ, Truhlar DG, Wang T, Hupp JT, Farha OK. Calcium vapor adsorption on the metal-organic framework NU-1000: Structure and energetics Journal of Physical Chemistry C. 120: 16850-16862. DOI: 10.1021/Acs.Jpcc.6B05707 |
0.581 |
|
| 2016 |
Duanmu K, Roberto-Neto O, Machado FBC, Hansen JA, Shen J, Piecuch P, Truhlar DG. Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7 The Journal of Physical Chemistry C. 120: 13275-13286. DOI: 10.1021/Acs.Jpcc.6B03080 |
0.349 |
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| 2016 |
Huang S, Fang Y, Wang B, Wilson BE, Tran N, Truhlar DG, Stein A. Conduction and Surface Effects in Cathode Materials: Li8ZrO6 and Doped Li8ZrO6 Journal of Physical Chemistry C. 120: 9637-9649. DOI: 10.1021/Acs.Jpcc.6B02077 |
0.346 |
|
| 2016 |
Verma P, Truhlar DG. Does DFT+U mimic hybrid density functionals? Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1927-4 |
0.378 |
|
| 2015 |
Bao JL, Meana-Pañeda R, Truhlar DG. Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energy. Chemical Science. 6: 5866-5881. PMID 29861912 DOI: 10.1039/C5Sc01848J |
0.715 |
|
| 2015 |
Hoyer CE, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions. The Journal of Physical Chemistry Letters. 6: 4184-8. PMID 26722961 DOI: 10.1021/Acs.Jpclett.5B01888 |
0.597 |
|
| 2015 |
Hoyer CE, Gagliardi L, Truhlar DG. Correction to "Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions". The Journal of Physical Chemistry Letters. 6: 5015. PMID 26722705 DOI: 10.1021/Acs.Jpclett.5B02661 |
0.521 |
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| 2015 |
Li Manni G, Carlson RK, Luo S, Ma D, Olsen J, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 26691449 DOI: 10.1021/Acs.Jctc.5B01182 |
0.618 |
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| 2015 |
Carlson RK, Manni GL, Sonnenberger AL, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics. Journal of Chemical Theory and Computation. PMID 26679862 DOI: 10.1021/Acs.Jctc.5B01154 |
0.508 |
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| 2015 |
Carlson RK, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2.) Journal of Chemical Theory and Computation. PMID 26666780 DOI: 10.1021/Acs.Jctc.5B01153 |
0.522 |
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| 2015 |
Bao JL, Sripa P, Truhlar DG. Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O. Physical Chemistry Chemical Physics : Pccp. PMID 26658549 DOI: 10.1039/C5Cp05780A |
0.728 |
|
| 2015 |
Zhang Y, Li ZH, Truhlar DG. Computational Requirements for Simulating the Structures and Proton Activity of Silicaceous Materials. Journal of Chemical Theory and Computation. 3: 593-604. PMID 26637038 DOI: 10.1021/Ct6002884 |
0.396 |
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| 2015 |
Ghosh S, Sonnenberger AL, Hoyer CE, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. Journal of Chemical Theory and Computation. PMID 26636724 DOI: 10.1021/Acs.Jctc.5B01116 |
0.718 |
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| 2015 |
Higashi M, Truhlar DG. Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Theory. Journal of Chemical Theory and Computation. 4: 1032-9. PMID 26636356 DOI: 10.1021/Ct8000816 |
0.419 |
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| 2015 |
Fernández-Ramos A, Truhlar DG. A New Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and Its Application to Radical Reactions with 9-15 Atoms. Journal of Chemical Theory and Computation. 1: 1063-78. PMID 26631650 DOI: 10.1021/Ct050153I |
0.397 |
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| 2015 |
Tishchenko O, Truhlar DG. Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular Mechanics. Journal of Chemical Theory and Computation. 3: 938-48. PMID 26627414 DOI: 10.1021/Ct600315H |
0.345 |
|
| 2015 |
Higashi M, Truhlar DG. Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method. Journal of Chemical Theory and Computation. 4: 790-803. PMID 26621093 DOI: 10.1021/Ct800004Y |
0.454 |
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| 2015 |
Carlson RK, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2.). Journal of Chemical Theory and Computation. 11: 4077-85. PMID 26575903 DOI: 10.1021/Acs.Jctc.5B00609 |
0.563 |
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| 2015 |
Li SL, Truhlar DG. Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme. Journal of Chemical Theory and Computation. 11: 3123-3130. PMID 26575749 DOI: 10.1021/Acs.Jctc.5B00369 |
0.401 |
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| 2015 |
Yu H, Truhlar DG. Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms. Journal of Chemical Theory and Computation. 11: 2968-2983. PMID 26575734 DOI: 10.1021/Acs.Jctc.5B00083 |
0.42 |
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| 2015 |
Ghosh S, Sonnenberger AL, Hoyer CE, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. Journal of Chemical Theory and Computation. 11: 3643-9. PMID 26574447 DOI: 10.1021/Acs.Jctc.5B00456 |
0.725 |
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| 2015 |
Xu X, Zhang W, Tang M, Truhlar DG. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals? Journal of Chemical Theory and Computation. 11: 2036-52. PMID 26574408 DOI: 10.1021/Acs.Jctc.5B00081 |
0.45 |
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| 2015 |
Carlson RK, Li Manni G, Sonnenberger AL, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics. Journal of Chemical Theory and Computation. 11: 82-90. PMID 26574206 DOI: 10.1021/Ct5008235 |
0.599 |
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| 2015 |
Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, ... ... Truhlar DG, et al. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. PMID 26561362 DOI: 10.1002/Jcc.24221 |
0.713 |
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| 2015 |
Galano A, Muñoz-Rugeles L, Alvarez-Idaboy JR, Bao JL, Truhlar DG. Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants. The Journal of Physical Chemistry. A. PMID 26378461 DOI: 10.1021/Acs.Jpca.5B07662 |
0.73 |
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| 2015 |
Zheng J, Oyedepo GA, Truhlar DG. Kinetics of the Hydrogen Abstraction Reaction From 2-Butanol by OH Radical. The Journal of Physical Chemistry. A. PMID 26348649 DOI: 10.1021/Acs.Jpca.5B06121 |
0.568 |
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| 2015 |
Varga Z, Truhlar DG. B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule. Inorganic Chemistry. 54: 8552-9. PMID 26273729 DOI: 10.1021/Acs.Inorgchem.5B01223 |
0.32 |
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| 2015 |
Li SL, Xu X, Hoyer CE, Truhlar DG. Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole. The Journal of Physical Chemistry Letters. 3352-3359. PMID 26267410 DOI: 10.1021/Acs.Jpclett.5B01609 |
0.411 |
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| 2015 |
Huang S, Wilson BE, Wang B, Fang Y, Buffington K, Stein A, Truhlar DG. Y-doped Li8ZrO6: A Li-Ion Battery Cathode Material with High Capacity. Journal of the American Chemical Society. 137: 10992-1003. PMID 26264394 DOI: 10.1021/Jacs.5B04690 |
0.33 |
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| 2015 |
Bender JD, Valentini P, Nompelis I, Paukku Y, Varga Z, Truhlar DG, Schwartzentruber T, Candler GV. An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions. The Journal of Chemical Physics. 143: 054304. PMID 26254650 DOI: 10.1063/1.4927571 |
0.357 |
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| 2015 |
Li SL, Xu X, Truhlar DG. Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole. Physical Chemistry Chemical Physics : Pccp. PMID 26088195 DOI: 10.1039/C5Cp02461G |
0.38 |
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| 2015 |
Xu X, Zheng J, Truhlar DG. Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations. Journal of the American Chemical Society. 137: 8026-9. PMID 26081988 DOI: 10.1021/Jacs.5B04845 |
0.56 |
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| 2015 |
Wang B, Luo S, Truhlar DG. Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes. The Journal of Physical Chemistry. B. PMID 26046813 DOI: 10.1021/Acs.Jpcb.5B03356 |
0.477 |
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| 2015 |
Bao JL, Seal P, Truhlar DG. Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion-silane and silylene anion-silane polymerization reactions. Physical Chemistry Chemical Physics : Pccp. 17: 15928-35. PMID 26020493 DOI: 10.1039/C5Cp01979F |
0.777 |
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| 2015 |
Truhlar DG. Transition state theory for enzyme kinetics. Archives of Biochemistry and Biophysics. PMID 26008760 DOI: 10.1016/J.Abb.2015.05.004 |
0.362 |
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| 2015 |
Verma P, Vogiatzis KD, Planas N, Borycz J, Xiao DJ, Long JR, Gagliardi L, Truhlar DG. Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc). Journal of the American Chemical Society. 137: 5770-81. PMID 25882096 DOI: 10.1021/Jacs.5B00382 |
0.472 |
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| 2015 |
Yu HS, Zhang W, Verma P, He X, Truhlar DG. Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals. Physical Chemistry Chemical Physics : Pccp. 17: 12146-60. PMID 25877230 DOI: 10.1039/C5Cp01425E |
0.515 |
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| 2015 |
Odoh SO, Cramer CJ, Truhlar DG, Gagliardi L. Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks. Chemical Reviews. 115: 6051-111. PMID 25872949 DOI: 10.1021/Cr500551H |
0.637 |
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| 2015 |
Li SL, Truhlar DG, Schmidt MW, Gordon MS. Model space diabatization for quantum photochemistry. The Journal of Chemical Physics. 142: 064106. PMID 25681886 DOI: 10.1063/1.4907038 |
0.386 |
|
| 2015 |
Mielke SL, Truhlar DG. Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane. The Journal of Chemical Physics. 142: 044105. PMID 25637967 DOI: 10.1063/1.4905526 |
0.699 |
|
| 2015 |
Masgrau L, Truhlar DG. The importance of ensemble averaging in enzyme kinetics. Accounts of Chemical Research. 48: 431-8. PMID 25539028 DOI: 10.1021/Ar500319E |
0.444 |
|
| 2015 |
Marenich AV, Cramer CJ, Truhlar DG. Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: solvated clusters and molecular dynamics sampling. The Journal of Physical Chemistry. B. 119: 958-67. PMID 25159827 DOI: 10.1021/Jp506293W |
0.63 |
|
| 2015 |
Mielke SL, Garrett BC, Fleming DG, Truhlar DG. Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H 2 reaction Molecular Physics. 113: 160-175. DOI: 10.1080/00268976.2014.951416 |
0.749 |
|
| 2015 |
Carlson RK, Li Manni G, Sonnenberger AL, Truhlar DG, Gagliardi L. Multiconfiguration pair-density functional theory: Barrier heights and main group and transition metal energetics Journal of Chemical Theory and Computation. 11: 82-90. DOI: 10.1021/ct5008235 |
0.433 |
|
| 2015 |
Bao JL, Yu HS, Duanmu K, Makeev MA, Xu X, Truhlar DG. Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals Acs Catalysis. 5: 2070-2080. DOI: 10.1021/Cs501675T |
0.386 |
|
| 2015 |
Verma P, Maurice R, Truhlar DG. Identifying the Interactions That Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc) Journal of Physical Chemistry C. 119: 28499-28511. DOI: 10.1021/Acs.Jpcc.5B10382 |
0.317 |
|
| 2015 |
Duanmu K, Truhlar DG. Validation of methods for computational catalyst design: Geometries, structures, and energies of neutral and charged silver clusters Journal of Physical Chemistry C. 119: 9617-9626. DOI: 10.1021/Acs.Jpcc.5B01545 |
0.386 |
|
| 2015 |
Seal P, Zheng J, Truhlar DG. Entropic effects on the free energies of clusters in silane plasmas Journal of Physical Chemistry C. 119: 10085-10101. DOI: 10.1021/Acs.Jpcc.5B00923 |
0.745 |
|
| 2015 |
Meana-Pañeda R, Paukku Y, Duanmu K, Norman P, Schwartzentruber TE, Truhlar DG. Atomic oxygen recombination at surface defects on reconstructed (0001) α-Quartz exposed to atomic and molecular oxygen Journal of Physical Chemistry C. 119: 9287-9301. DOI: 10.1021/Acs.Jpcc.5B00120 |
0.327 |
|
| 2015 |
Ghosh S, Sonnenberger AL, Hoyer CE, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer Journal of Chemical Theory and Computation. 11: 3643-3649. DOI: 10.1021/acs.jctc.5b00456 |
0.456 |
|
| 2015 |
Varga Z, Truhlar DG. Singlet-triplet competition in the low-lying energy states of C4O4-n S n (n = 1-3) molecules Structural Chemistry. 26: 1229-1240. DOI: 10.1007/S11224-015-0633-5 |
0.383 |
|
| 2015 |
Odoh SO, Cramer CJ, Truhlar DG, Gagliardi L. ChemInform Abstract: Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks Cheminform. 46: no-no. DOI: 10.1002/chin.201532318 |
0.517 |
|
| 2014 |
Janthon P, Luo SA, Kozlov SM, Viñes F, Limtrakul J, Truhlar DG, Illas F. Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals. Journal of Chemical Theory and Computation. 10: 3832-9. PMID 26588528 DOI: 10.1021/Ct500532V |
0.566 |
|
| 2014 |
Li Manni G, Carlson RK, Luo S, Ma D, Olsen J, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. 10: 3669-80. PMID 26588512 DOI: 10.1021/Ct500483T |
0.663 |
|
| 2014 |
Fiedler L, Leverentz HR, Nachimuthu S, Friedrich J, Truhlar DG. Nitrogen and Sulfur Compounds in Atmospheric Aerosols: A New Parametrization of Polarized Molecular Orbital Model Chemistry and Its Validation against Converged CCSD(T) Calculations for Large Clusters. Journal of Chemical Theory and Computation. 10: 3129-39. PMID 26588284 DOI: 10.1021/Ct5003169 |
0.808 |
|
| 2014 |
Wang B, Truhlar DG. Screened Electrostatic Interactions in Molecular Mechanics. Journal of Chemical Theory and Computation. 10: 4480-7. PMID 26588144 DOI: 10.1021/Ct5005142 |
0.357 |
|
| 2014 |
Zhang W, Truhlar DG, Tang M. Explanation of the Source of Very Large Errors in Many Exchange-Correlation Functionals for Vanadium Dimer. Journal of Chemical Theory and Computation. 10: 2399-409. PMID 26580760 DOI: 10.1021/Ct500296A |
0.433 |
|
| 2014 |
Yu H, Truhlar DG. What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange-Correlation Functionals? Journal of Chemical Theory and Computation. 10: 2291-305. PMID 26580750 DOI: 10.1021/Ct5000814 |
0.445 |
|
| 2014 |
Xu X, Yang KR, Truhlar DG. Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms. Journal of Chemical Theory and Computation. 10: 2070-84. PMID 26580534 DOI: 10.1021/Ct500128S |
0.531 |
|
| 2014 |
Yang KR, Xu X, Truhlar DG. Anchor Points Reactive Potential for Bond-Breaking Reactions. Journal of Chemical Theory and Computation. 10: 924-33. PMID 26580172 DOI: 10.1021/Ct401074S |
0.515 |
|
| 2014 |
Luo S, Averkiev B, Yang KR, Xu X, Truhlar DG. Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations. Journal of Chemical Theory and Computation. 10: 102-21. PMID 26579895 DOI: 10.1021/Ct400712K |
0.639 |
|
| 2014 |
Luo S, Dibble CJ, Duncan MA, Truhlar DG. Ligand-Mediated Ring → Cube Transformation in a Catalytic Subnanocluster: Co4O4(MeCN)n with n = 1-6. The Journal of Physical Chemistry Letters. 5: 2528-32. PMID 26277940 DOI: 10.1021/Jz501167S |
0.487 |
|
| 2014 |
Zheng J, Meana-Pañeda R, Truhlar DG. Including Tunneling in Non-Born-Oppenheimer Simulations. The Journal of Physical Chemistry Letters. 5: 2039-43. PMID 26273892 DOI: 10.1021/Jz500653M |
0.608 |
|
| 2014 |
Friedrich J, Yu H, Leverentz HR, Bai P, Siepmann JI, Truhlar DG. Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations. The Journal of Physical Chemistry Letters. 5: 666-70. PMID 26270834 DOI: 10.1021/Jz500079E |
0.804 |
|
| 2014 |
Li SL, Marenich AV, Xu X, Truhlar DG. Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections. The Journal of Physical Chemistry Letters. 5: 322-8. PMID 26270707 DOI: 10.1021/Jz402549P |
0.368 |
|
| 2014 |
Hoyer CE, Manni GL, Truhlar DG, Gagliardi L. Controversial electronic structures and energies of Fe2, Fe 2 (+), and Fe 2 (-) resolved by RASPT2 calculations. The Journal of Chemical Physics. 141: 204309. PMID 25429944 DOI: 10.1063/1.4901718 |
0.501 |
|
| 2014 |
Xu X, Zheng J, Yang KR, Truhlar DG. Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling. Journal of the American Chemical Society. 136: 16378-86. PMID 25348802 DOI: 10.1021/Ja509016A |
0.666 |
|
| 2014 |
Hoyer CE, Xu X, Ma D, Gagliardi L, Truhlar DG. Diabatization based on the dipole and quadrupole: the DQ method. The Journal of Chemical Physics. 141: 114104. PMID 25240342 DOI: 10.1063/1.4894472 |
0.516 |
|
| 2014 |
Li SL, Truhlar DG. Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection. The Journal of Chemical Physics. 141: 104106. PMID 25217903 DOI: 10.1063/1.4894522 |
0.427 |
|
| 2014 |
Gao J, Truhlar DG, Wang Y, Mazack MJ, Löffler P, Provorse MR, Rehak P. Explicit polarization: a quantum mechanical framework for developing next generation force fields. Accounts of Chemical Research. 47: 2837-45. PMID 25098651 DOI: 10.1021/Ar5002186 |
0.567 |
|
| 2014 |
Marenich AV, Ho J, Coote ML, Cramer CJ, Truhlar DG. Computational electrochemistry: prediction of liquid-phase reduction potentials. Physical Chemistry Chemical Physics : Pccp. 16: 15068-106. PMID 24958074 DOI: 10.1039/C4Cp01572J |
0.634 |
|
| 2014 |
Xiao DJ, Bloch ED, Mason JA, Queen WL, Hudson MR, Planas N, Borycz J, Dzubak AL, Verma P, Lee K, Bonino F, Crocellà V, Yano J, Bordiga S, Truhlar DG, et al. Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites. Nature Chemistry. 6: 590-5. PMID 24950328 DOI: 10.1038/Nchem.1956 |
0.452 |
|
| 2014 |
Wang B, Yang KR, Xu X, Isegawa M, Leverentz HR, Truhlar DG. Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates. Accounts of Chemical Research. 47: 2731-8. PMID 24841937 DOI: 10.1021/Ar500068A |
0.818 |
|
| 2014 |
Zheng J, Meana-Pañeda R, Truhlar DG. Prediction of experimentally unavailable product branching ratios for biofuel combustion: the role of anharmonicity in the reaction of isobutanol with OH. Journal of the American Chemical Society. 136: 5150-60. PMID 24650093 DOI: 10.1021/Ja5011288 |
0.606 |
|
| 2014 |
Peverati R, Truhlar DG. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 372: 20120476. PMID 24516178 DOI: 10.1098/Rsta.2012.0476 |
0.725 |
|
| 2014 |
Bender JD, Doraiswamy S, Truhlar DG, Candler GV. Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: method and application to N4. The Journal of Chemical Physics. 140: 054302. PMID 24511935 DOI: 10.1063/1.4862157 |
0.378 |
|
| 2014 |
Seal P, Truhlar DG. Large entropic effects on the thermochemistry of silicon nanodusty plasma constituents. Journal of the American Chemical Society. 136: 2786-99. PMID 24432718 DOI: 10.1021/Ja410498D |
0.649 |
|
| 2014 |
Lee K, Isley WC, Dzubak AL, Verma P, Stoneburner SJ, Lin LC, Howe JD, Bloch ED, Reed DA, Hudson MR, Brown CM, Long JR, Neaton JB, Smit B, Cramer CJ, ... Truhlar DG, et al. Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. Journal of the American Chemical Society. 136: 698-704. PMID 24313689 DOI: 10.1021/Ja4102979 |
0.646 |
|
| 2014 |
Klippenstein SJ, Pande VS, Truhlar DG. Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances. Journal of the American Chemical Society. 136: 528-46. PMID 24283502 DOI: 10.1021/Ja408723A |
0.336 |
|
| 2014 |
Isegawa M, Peverati R, Truhlar DG. Erratum: “Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies” [J. Chem. Phys. 137, 244104 (2012)] The Journal of Chemical Physics. 140: 129901. DOI: 10.1063/1.4869516 |
0.799 |
|
| 2014 |
Paukku Y, Yang KR, Varga Z, Truhlar DG. Erratum: “Global ab initio ground-state potential energy surface of N4” [J. Chem. Phys. 139, 044309 (2013)] The Journal of Chemical Physics. 140: 019903. DOI: 10.1063/1.4861562 |
0.494 |
|
| 2014 |
Yang KR, Xu X, Zheng J, Truhlar DG. Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol Chemical Science. 5: 4661-4680. DOI: 10.1039/C4Sc01967A |
0.675 |
|
| 2014 |
Zheng J, Xu X, Meana-Pañeda R, Truhlar DG. Army ants tunneling for classical simulations Chemical Science. 5: 2091-2099. DOI: 10.1039/C3Sc53290A |
0.587 |
|
| 2014 |
Luo S, Dibble CJ, Duncan MA, Truhlar DG. Ligand-mediated ring →cube transformation in a catalytic subnanocluster: Co4O4(MeCN)n with n = 1-6 Journal of Physical Chemistry Letters. 5: 2528-2532. DOI: 10.1021/jz501167s |
0.333 |
|
| 2014 |
Friedrich J, Yu H, Leverentz HR, Bai P, Siepmann JI, Truhlar DG. Water 26-mers drawn from bulk simulations: Benchmark binding energies for unprecedentedly large water clusters and assessment of the electrostatically embedded three-body and pairwise additive approximations Journal of Physical Chemistry Letters. 5: 666-670. DOI: 10.1021/jz500079e |
0.787 |
|
| 2014 |
Duanmu K, Truhlar DG. Partial ionic character beyond the pauling paradigm: Metal nanoparticles Journal of Physical Chemistry C. 118: 28069-28074. DOI: 10.1021/Jp511055K |
0.347 |
|
| 2014 |
Janthon P, Luo S, Kozlov SM, Viñes F, Limtrakul J, Truhlar DG, Illas F. Bulk properties of transition metals: A challenge for the design of universal density functionals Journal of Chemical Theory and Computation. 10: 3832-3839. DOI: 10.1021/ct500532v |
0.408 |
|
| 2014 |
Fiedler L, Leverentz HR, Nachimuthu S, Friedrich J, Truhlar DG. Nitrogen and sulfur compounds in atmospheric aerosols: A new parametrization of polarized molecular orbital model chemistry and its validation against converged CCSD(T) calculations for large clusters Journal of Chemical Theory and Computation. 10: 3129-3139. DOI: 10.1021/ct5003169 |
0.783 |
|
| 2014 |
Xu X, Yang KR, Truhlar DG. Testing noncollinear spin-flip, collinear spin-flip, and conventional time-dependent density functional theory for predicting electronic excitation energies of closed-shell atoms Journal of Chemical Theory and Computation. 10: 2070-2084. DOI: 10.1021/ct500128s |
0.381 |
|
| 2014 |
Yang KR, Xu X, Truhlar DG. Anchor points reactive potential for bond-breaking reactions Journal of Chemical Theory and Computation. 10: 924-933. DOI: 10.1021/ct401074s |
0.341 |
|
| 2014 |
Luo S, Averkiev B, Yang KR, Xu X, Truhlar DG. Density functional theory of open-shell systems. The 3d-series transition-metal atoms and their cations Journal of Chemical Theory and Computation. 10: 102-121. DOI: 10.1021/ct400712k |
0.545 |
|
| 2014 |
Bender JD, Nompelis I, Valentini P, Schwartzentruber T, Candler GV, Doraiswamy S, Paukku Y, Yang KR, Varga Z, Truhlar DG. Quasiclassical trajectory analysis of the N2 + N2 reaction using a new ab initio potential energy surface Aiaa Aviation 2014 -11th Aiaa/Asme Joint Thermophysics and Heat Transfer Conference. |
0.37 |
|
| 2013 |
Zhang W, Truhlar DG, Tang M. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds. Journal of Chemical Theory and Computation. 9: 3965-77. PMID 26592392 DOI: 10.1021/Ct400418U |
0.44 |
|
| 2013 |
Luo S, Truhlar DG. Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O3, BeH2, and H4. Journal of Chemical Theory and Computation. 9: 5349-55. PMID 26592272 DOI: 10.1021/Ct4007508 |
0.553 |
|
| 2013 |
Marenich AV, Cramer CJ, Truhlar DG. Generalized Born Solvation Model SM12. Journal of Chemical Theory and Computation. 9: 609-20. PMID 26589059 DOI: 10.1021/Ct300900E |
0.648 |
|
| 2013 |
Yang KR, Jalan A, Green WH, Truhlar DG. Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate. Journal of Chemical Theory and Computation. 9: 418-431. PMID 26589044 DOI: 10.1021/Ct3009528 |
0.518 |
|
| 2013 |
Wang B, Truhlar DG. Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model. Journal of Chemical Theory and Computation. 9: 1036-42. PMID 26588746 DOI: 10.1021/Ct300935M |
0.334 |
|
| 2013 |
Leverentz HR, Qi HW, Truhlar DG. Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results. Journal of Chemical Theory and Computation. 9: 995-1006. PMID 26588742 DOI: 10.1021/Ct300848Z |
0.815 |
|
| 2013 |
Isegawa M, Wang B, Truhlar DG. Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides. Journal of Chemical Theory and Computation. 9: 1381-93. PMID 26587600 DOI: 10.1021/Ct300845Q |
0.754 |
|
| 2013 |
Zheng J, Truhlar DG. Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential. Journal of Chemical Theory and Computation. 9: 1356-67. PMID 26587598 DOI: 10.1021/Ct3010722 |
0.602 |
|
| 2013 |
Marenich AV, Cramer CJ, Truhlar DG. Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability. Journal of Chemical Theory and Computation. 9: 3649-59. PMID 26584118 DOI: 10.1021/Ct400329U |
0.608 |
|
| 2013 |
Xu X, Yang KR, Truhlar DG. Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol. Journal of Chemical Theory and Computation. 9: 3612-3625. PMID 26584115 DOI: 10.1021/Ct400447F |
0.563 |
|
| 2013 |
Zheng J, Truhlar DG. Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations. Journal of Chemical Theory and Computation. 9: 2875-81. PMID 26583971 DOI: 10.1021/Ct400231Q |
0.64 |
|
| 2013 |
Xu X, Gozem S, Olivucci M, Truhlar DG. Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry. The Journal of Physical Chemistry Letters. 4: 253-8. PMID 26283430 DOI: 10.1021/Jz301935X |
0.423 |
|
| 2013 |
Tishchenko O, Truhlar DG. Atom-Cage Charge Transfer in Endohedral Metallofullerenes: Trapping Atoms Within a Sphere-Like Ridge of Avoided Crossings. The Journal of Physical Chemistry Letters. 4: 422-5. PMID 26281734 DOI: 10.1021/Jz3020259 |
0.333 |
|
| 2013 |
Han J, Mazack MJ, Zhang P, Truhlar DG, Gao J. Quantum mechanical force field for water with explicit electronic polarization. The Journal of Chemical Physics. 139: 054503. PMID 23927266 DOI: 10.1063/1.4816280 |
0.559 |
|
| 2013 |
Paukku Y, Yang KR, Varga Z, Truhlar DG. Global ab initio ground-state potential energy surface of N4. The Journal of Chemical Physics. 139: 044309. PMID 23901982 DOI: 10.1063/1.4811653 |
0.5 |
|
| 2013 |
Maurice R, Verma P, Zadrozny JM, Luo S, Borycz J, Long JR, Truhlar DG, Gagliardi L. Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc). Inorganic Chemistry. 52: 9379-89. PMID 23898818 DOI: 10.1021/Ic400953E |
0.57 |
|
| 2013 |
Jalan A, Alecu IM, Meana-Pañeda R, Aguilera-Iparraguirre J, Yang KR, Merchant SS, Truhlar DG, Green WH. New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides. Journal of the American Chemical Society. 135: 11100-14. PMID 23862563 DOI: 10.1021/Ja4034439 |
0.486 |
|
| 2013 |
McGrath MJ, Kuo IF, Ngouana W BF, Ghogomu JN, Mundy CJ, Marenich AV, Cramer CJ, Truhlar DG, Siepmann JI. Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models. Physical Chemistry Chemical Physics : Pccp. 15: 13578-85. PMID 23831584 DOI: 10.1039/C3Cp51762D |
0.661 |
|
| 2013 |
Kurbanov EK, Leverentz HR, Truhlar DG, Amin EA. Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentation Strategy. Journal of Chemical Theory and Computation. 9: 2617-2628. PMID 23814509 DOI: 10.1021/Ct4001872 |
0.809 |
|
| 2013 |
Ho J, Zheng J, Meana-Pañeda R, Truhlar DG, Ko EJ, Savage GP, Williams CM, Coote ML, Tsanaktsidis J. Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions. The Journal of Organic Chemistry. 78: 6677-87. PMID 23731255 DOI: 10.1021/Jo400927Y |
0.57 |
|
| 2013 |
Yu T, Higashi M, Cembran A, Gao J, Truhlar DG. Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase. The Journal of Physical Chemistry. B. 117: 8422-9. PMID 23725223 DOI: 10.1021/Jp404292T |
0.661 |
|
| 2013 |
Isegawa M, Fiedler L, Leverentz HR, Wang Y, Nachimuthu S, Gao J, Truhlar DG. Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry. Journal of Chemical Theory and Computation. 9: 33-45. PMID 23704835 DOI: 10.1021/Ct300509D |
0.812 |
|
| 2013 |
Qi HW, Leverentz HR, Truhlar DG. Water 16-mers and hexamers: assessment of the three-body and electrostatically embedded many-body approximations of the correlation energy or the nonlocal energy as ways to include cooperative effects. The Journal of Physical Chemistry. A. 117: 4486-99. PMID 23627665 DOI: 10.1021/Jp401463F |
0.813 |
|
| 2013 |
Leverentz HR, Siepmann JI, Truhlar DG, Loukonen V, Vehkamäki H. Energetics of atmospherically implicated clusters made of sulfuric acid, ammonia, and dimethyl amine. The Journal of Physical Chemistry. A. 117: 3819-25. PMID 23574537 DOI: 10.1021/Jp402346U |
0.801 |
|
| 2013 |
Isegawa M, Truhlar DG. Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation. The Journal of Chemical Physics. 138: 134111. PMID 23574212 DOI: 10.1063/1.4798402 |
0.752 |
|
| 2013 |
Mielke SL, Chakraborty A, Truhlar DG. Vibrational configuration interaction using a tiered multimode scheme and tests of approximate treatments of vibrational angular momentum coupling: a case study for methane. The Journal of Physical Chemistry. A. 117: 7327-43. PMID 23565728 DOI: 10.1021/Jp4011789 |
0.706 |
|
| 2013 |
Mielke SL, Dinpajooh M, Siepmann JI, Truhlar DG. Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions. The Journal of Chemical Physics. 138: 014110. PMID 23298031 DOI: 10.1063/1.4772667 |
0.69 |
|
| 2013 |
Seal P, Oyedepo G, Truhlar DG. Kinetics of the hydrogen atom abstraction reactions from 1-butanol by hydroxyl radical: theory matches experiment and more. The Journal of Physical Chemistry. A. 117: 275-82. PMID 23244297 DOI: 10.1021/Jp310910F |
0.675 |
|
| 2013 |
Li R, Peverati R, Isegawa M, Truhlar DG. Assessment and validation of density functional approximations for iron carbide and iron carbide cation. The Journal of Physical Chemistry. A. 117: 169-73. PMID 23240935 DOI: 10.1021/Jp3079106 |
0.79 |
|
| 2013 |
Marenich AV, Cramer CJ, Truhlar DG. Reduced and quenched polarizabilities of interior atoms in molecules Chemical Science. 4: 2349-2356. DOI: 10.1039/C3Sc50242B |
0.601 |
|
| 2013 |
Zheng J, Seal P, Truhlar DG. Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: Butanal + HO 2 reactions Chemical Science. 4: 200-212. DOI: 10.1039/C2Sc21090H |
0.724 |
|
| 2013 |
Verma P, Xu X, Truhlar DG. Adsorption on Fe-MOF-74 for C1-C3 hydrocarbon separation Journal of Physical Chemistry C. 117: 12648-12660. DOI: 10.1021/Jp402884H |
0.322 |
|
| 2013 |
Norman P, Schwartzentruber TE, Leverentz H, Luo S, Meana-Pañeda R, Paukku Y, Truhlar DG. The structure of silica surfaces exposed to atomic oxygen Journal of Physical Chemistry C. 117: 9311-9321. DOI: 10.1021/Jp4019525 |
0.777 |
|
| 2013 |
Kulkarni AD, Truhlar DG, Goverapet Srinivasan S, Van Duin ACT, Norman P, Schwartzentruber TE. Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential Journal of Physical Chemistry C. 117: 258-269. DOI: 10.1021/Jp3086649 |
0.605 |
|
| 2013 |
Luo S, Truhlar DG. Noncollinear spin states for density functional calculations of open-shell and multi-configurational systems: Dissociation of MnO and NiO and barrier heights of O3, BeH2, and H4 Journal of Chemical Theory and Computation. 9: 5349-5355. DOI: 10.1021/ct4007508 |
0.456 |
|
| 2013 |
Xu X, Yang KR, Truhlar DG. Diabatic molecular orbitals, potential energies, and potential energy surface couplings by the 4-fold way for photodissociation of phenol Journal of Chemical Theory and Computation. 9: 3612-3625. DOI: 10.1021/ct400447f |
0.395 |
|
| 2013 |
Marenich AV, Cramer CJ, Truhlar DG. Uniform treatment of solute-solvent dispersion in the ground and excited electronic states of the solute based on a solvation model with state-specific polarizability Journal of Chemical Theory and Computation. 9: 3649-3659. DOI: 10.1021/ct400329u |
0.533 |
|
| 2013 |
Yang KR, Jalan A, Green WH, Truhlar DG. Which Ab initio wave function methods are adequate for quantitative calculations of the energies of biradicals? the performance of coupled-cluster and multi-reference methods along a single-bond dissociation coordinate Journal of Chemical Theory and Computation. 9: 418-431. DOI: 10.1021/ct3009528 |
0.425 |
|
| 2013 |
Marenich AV, Cramer CJ, Truhlar DG. Generalized born solvation model SM12 Journal of Chemical Theory and Computation. 9: 609-620. DOI: 10.1021/ct300900e |
0.506 |
|
| 2013 |
Leverentz HR, Qi HW, Truhlar DG. Assessing the accuracy of density functional and semiempirical wave function methods for water nanoparticles: Comparing binding and relative energies of (H2O)16 and (H2O)17 to CCSD(T) results Journal of Chemical Theory and Computation. 9: 995-1006. DOI: 10.1021/ct300848z |
0.794 |
|
| 2013 |
Isegawa M, Wang B, Truhlar DG. Electrostatically embedded molecular tailoring approach and validation for peptides Journal of Chemical Theory and Computation. 9: 1381-1393. DOI: 10.1021/ct300845q |
0.684 |
|
| 2013 |
Yang KR, Xu X, Truhlar DG. Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals Chemical Physics Letters. 573: 84-89. DOI: 10.1016/J.Cplett.2013.04.036 |
0.437 |
|
| 2013 |
Zheng J, Meana-Pañeda R, Truhlar DG. MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential Computer Physics Communications. DOI: 10.1016/J.Cpc.2013.03.011 |
0.589 |
|
| 2012 |
Seal P, Papajak E, Truhlar DG. Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State. The Journal of Physical Chemistry Letters. 3: 264-71. PMID 26698116 DOI: 10.1021/Jz201546E |
0.679 |
|
| 2012 |
Luo S, Truhlar DG. How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms? Journal of Chemical Theory and Computation. 8: 4112-4126. PMID 26605578 DOI: 10.1021/Ct300737T |
0.557 |
|
| 2012 |
Jacquemin D, Zhao Y, Valero R, Adamo C, Ciofini I, Truhlar DG. Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines. Journal of Chemical Theory and Computation. 8: 1255-9. PMID 26596742 DOI: 10.1021/Ct200721D |
0.461 |
|
| 2012 |
Marenich AV, Jerome SV, Cramer CJ, Truhlar DG. Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases. Journal of Chemical Theory and Computation. 8: 527-41. PMID 26596602 DOI: 10.1021/Ct200866D |
0.624 |
|
| 2012 |
Wang B, Truhlar DG. Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential. Journal of Chemical Theory and Computation. 8: 1989-98. PMID 26593833 DOI: 10.1021/Ct2009285 |
0.319 |
|
| 2012 |
Mielke SL, Truhlar DG. Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials. Journal of Chemical Theory and Computation. 8: 1589-96. PMID 26593652 DOI: 10.1021/Ct300098P |
0.669 |
|
| 2012 |
Xu X, Truhlar DG. Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals. Journal of Chemical Theory and Computation. 8: 80-90. PMID 26592870 DOI: 10.1021/Ct200558J |
0.432 |
|
| 2012 |
Zhang P, Fiedler L, Leverentz HR, Truhlar DG, Gao J. Erratum: Polarized Molecular Orbital Chemistry. 2. The PMO Method. Journal of Chemical Theory and Computation. 8: 2983. PMID 26592135 DOI: 10.1021/Ct3005134 |
0.797 |
|
| 2012 |
Zhao Y, Ng HT, Peverati R, Truhlar DG. Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods. Journal of Chemical Theory and Computation. 8: 2824-34. PMID 26592123 DOI: 10.1021/Ct300457C |
0.714 |
|
| 2012 |
Peverati R, Truhlar DG. Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient. Journal of Chemical Theory and Computation. 8: 2310-9. PMID 26588964 DOI: 10.1021/Ct3002656 |
0.723 |
|
| 2012 |
Luo S, Zhao Y, Truhlar DG. Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L. The Journal of Physical Chemistry Letters. 3: 2975-9. PMID 26292236 DOI: 10.1021/Jz301182A |
0.579 |
|
| 2012 |
Marenich AV, Ding W, Cramer CJ, Truhlar DG. Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models. The Journal of Physical Chemistry Letters. 3: 1437-42. PMID 26285618 DOI: 10.1021/Jz300416R |
0.6 |
|
| 2012 |
Isegawa M, Peverati R, Truhlar DG. Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies. The Journal of Chemical Physics. 137: 244104. PMID 23277925 DOI: 10.1063/1.4769078 |
0.807 |
|
| 2012 |
Valero R, Truhlar DG. Photochemistry in a dense manifold of electronic states: photodissociation of CH2ClBr. The Journal of Chemical Physics. 137: 22A539. PMID 23249076 DOI: 10.1063/1.4747704 |
0.309 |
|
| 2012 |
Zheng J, Truhlar DG. Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions. Faraday Discussions. 157: 59-88; discussion 11. PMID 23230764 DOI: 10.1039/C2Fd20012K |
0.597 |
|
| 2012 |
Nachimuthu S, Gao J, Truhlar DG. A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries. Chemical Physics. 400: 8-12. PMID 23230346 DOI: 10.1016/J.Chemphys.2012.01.014 |
0.773 |
|
| 2012 |
Marenich AV, Majumdar A, Lenz M, Cramer CJ, Truhlar DG. Construction of Pourbaix diagrams for ruthenium-based water-oxidation catalysts by density functional theory. Angewandte Chemie (International Ed. in English). 51: 12810-4. PMID 23161818 DOI: 10.1002/Anie.201206012 |
0.579 |
|
| 2012 |
Alecu IM, Zheng J, Papajak E, Yu T, Truhlar DG. Biofuel combustion. Energetics and kinetics of hydrogen abstraction from carbon-1 in n-butanol by the hydroperoxyl radical calculated by coupled cluster and density functional theories and multistructural variational transition-state theory with multidimensional tunneling. The Journal of Physical Chemistry. A. 116: 12206-13. PMID 23151032 DOI: 10.1021/Jp308460Y |
0.691 |
|
| 2012 |
Peverati R, Truhlar DG. Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics. Physical Chemistry Chemical Physics : Pccp. 14: 16187-91. PMID 23132141 DOI: 10.1039/C2Cp42576A |
0.702 |
|
| 2012 |
Xu X, Yu T, Papajak E, Truhlar DG. Multistructural variational transition state theory: kinetics of the hydrogen abstraction from carbon-2 of 2-methyl-1-propanol by hydroperoxyl radical including all structures and torsional anharmonicity. The Journal of Physical Chemistry. A. 116: 10480-7. PMID 23020791 DOI: 10.1021/Jp307504P |
0.451 |
|
| 2012 |
Papajak E, Seal P, Xu X, Truhlar DG. Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal. The Journal of Chemical Physics. 137: 104314. PMID 22979866 DOI: 10.1063/1.4742968 |
0.682 |
|
| 2012 |
Peverati R, Truhlar DG. An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics. Physical Chemistry Chemical Physics : Pccp. 14: 13171-4. PMID 22910998 DOI: 10.1039/C2Cp42025B |
0.734 |
|
| 2012 |
Papajak E, Truhlar DG. What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights? The Journal of Chemical Physics. 137: 064110. PMID 22897258 DOI: 10.1063/1.4738980 |
0.434 |
|
| 2012 |
Peverati R, Truhlar DG. Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory. Physical Chemistry Chemical Physics : Pccp. 14: 11363-70. PMID 22801459 DOI: 10.1039/C2Cp41295K |
0.721 |
|
| 2012 |
Bernales VS, Marenich AV, Contreras R, Cramer CJ, Truhlar DG. Quantum mechanical continuum solvation models for ionic liquids. The Journal of Physical Chemistry. B. 116: 9122-9. PMID 22734466 DOI: 10.1021/Jp304365V |
0.604 |
|
| 2012 |
Han J, Truhlar DG, Gao J. Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional. Theoretical Chemistry Accounts. 131: 1161. PMID 22707915 DOI: 10.1007/S00214-012-1161-7 |
0.571 |
|
| 2012 |
Kurbanov EK, Leverentz HR, Truhlar DG, Amin EA. Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems. Journal of Chemical Theory and Computation. 8: 1-5. PMID 22639556 DOI: 10.1021/Ct200637V |
0.815 |
|
| 2012 |
Zheng J, Rocha RJ, Pelegrini M, Ferrão LF, Carvalho EF, Roberto-Neto O, Machado FB, Truhlar DG. A product branching ratio controlled by vibrational adiabaticity and variational effects: kinetics of the H + trans-N2H2 reactions. The Journal of Chemical Physics. 136: 184310. PMID 22583290 DOI: 10.1063/1.4707734 |
0.611 |
|
| 2012 |
Zhang P, Truhlar DG, Gao J. Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions. Physical Chemistry Chemical Physics : Pccp. 14: 7821-9. PMID 22552612 DOI: 10.1039/C2Cp23758J |
0.549 |
|
| 2012 |
Peverati R, Truhlar DG. Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors. The Journal of Chemical Physics. 136: 134704. PMID 22482577 DOI: 10.1063/1.3698285 |
0.686 |
|
| 2012 |
Wang Y, Sosa CP, Cembran A, Truhlar DG, Gao J. Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments. The Journal of Physical Chemistry. B. 116: 6781-8. PMID 22428657 DOI: 10.1021/Jp212399G |
0.579 |
|
| 2012 |
Leverentz HR, Maerzke KA, Keasler SJ, Siepmann JI, Truhlar DG. Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer. Physical Chemistry Chemical Physics : Pccp. 14: 7669-78. PMID 22425812 DOI: 10.1039/C2Cp24113G |
0.799 |
|
| 2012 |
Xu X, Papajak E, Zheng J, Truhlar DG. Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity. Physical Chemistry Chemical Physics : Pccp. 14: 4204-16. PMID 22354148 DOI: 10.1039/C2Cp23692C |
0.598 |
|
| 2012 |
Seal P, Papajak E, Yu T, Truhlar DG. Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal. The Journal of Chemical Physics. 136: 034306. PMID 22280759 DOI: 10.1063/1.3674995 |
0.69 |
|
| 2012 |
Yu T, Zheng J, Truhlar DG. Multipath variational transition state theory: rate constant of the 1,4-hydrogen shift isomerization of the 2-cyclohexylethyl radical. The Journal of Physical Chemistry. A. 116: 297-308. PMID 22126663 DOI: 10.1021/Jp209146B |
0.682 |
|
| 2012 |
Yu T, Zheng J, Truhlar DG. Statistical thermodynamics of the isomerization reaction between n-heptane and isoheptane. Physical Chemistry Chemical Physics : Pccp. 14: 482-94. PMID 22119933 DOI: 10.1039/C1Cp22578B |
0.632 |
|
| 2012 |
Luo S, Zhao Y, Truhlar DG. Improved CO adsorption energies, site preferences, and surface formation energies from a meta-generalized gradient approximation exchange-correlation functional, M06-L Journal of Physical Chemistry Letters. 3: 2975-2979. DOI: 10.1021/jz301182a |
0.495 |
|
| 2012 |
Tishchenko O, Truhlar DG. Benchmark Ab initio calculations of the barrier height and transition-state geometry for hydrogen abstraction from a phenolic antioxidant by a peroxy radical and its use to assess the performance of density functionals Journal of Physical Chemistry Letters. 3: 2834-2839. DOI: 10.1021/Jz3011817 |
0.439 |
|
| 2012 |
Bakule P, Fleming DG, Sukhorukov O, Ishida K, Pratt F, Momose T, Torikai E, Mielke SL, Garrett BC, Peterson KA, Schatz GC, Truhlar DG. State-selected reaction of muonium with vibrationally excited H 2 Journal of Physical Chemistry Letters. 3: 2755-2760. DOI: 10.1021/Jz3011496 |
0.761 |
|
| 2012 |
Marenich AV, Ding W, Cramer CJ, Truhlar DG. Resolution of a challenge for solvation modeling: Calculation of dicarboxylic acid dissociation constants using mixed discrete-continuum solvation models Journal of Physical Chemistry Letters. 3: 1437-1442. DOI: 10.1021/jz300416r |
0.547 |
|
| 2012 |
Seal P, Papajak E, Truhlar DG. Kinetics of the hydrogen abstraction from carbon-3 of 1-butanol by hydroperoxyl radical: Multi-structural variational transition-state calculations of a reaction with 262 conformations of the transition state Journal of Physical Chemistry Letters. 3: 264-271. DOI: 10.1021/jz201546e |
0.603 |
|
| 2012 |
Peverati R, Truhlar DG. M11-L: A local density functional that provides improved accuracy for electronic structure calculations in chemistry and physics Journal of Physical Chemistry Letters. 3: 117-124. DOI: 10.1021/Jz201525M |
0.724 |
|
| 2012 |
Luo S, Truhlar DG. How evenly can approximate density functionals treat the different multiplicities and ionization states of 4d transition metal atoms? Journal of Chemical Theory and Computation. 8: 4112-4126. DOI: 10.1021/ct300737t |
0.453 |
|
| 2012 |
Mielke SL, Truhlar DG. Accelerating the convergence and reducing the variance of path integral calculations of quantum mechanical free energies by using local reference Potentials Journal of Chemical Theory and Computation. 8: 1589-1596. DOI: 10.1021/ct300098p |
0.63 |
|
| 2012 |
Marenich AV, Jerome SV, Cramer CJ, Truhlar DG. Charge model 5: An extension of hirshfeld population analysis for the accurate description of molecular interactions in gaseous and condensed phases Journal of Chemical Theory and Computation. 8: 527-541. DOI: 10.1021/ct200866d |
0.516 |
|
| 2012 |
Zheng J, Mielke SL, Clarkson KL, Truhlar DG. MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity Computer Physics Communications. 183: 1803-1812. DOI: 10.1016/J.Cpc.2012.03.007 |
0.737 |
|
| 2011 |
Kulkarni AD, Truhlar DG. Performance of Density Functional Theory and Møller-Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru. Journal of Chemical Theory and Computation. 7: 2325-2332. PMID 26606500 DOI: 10.1021/Ct200188N |
0.61 |
|
| 2011 |
Papajak E, Truhlar DG. Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights. Journal of Chemical Theory and Computation. 7: 10-18. PMID 26606214 DOI: 10.1021/Ct1005533 |
0.334 |
|
| 2011 |
Xu X, Truhlar DG. Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds. Journal of Chemical Theory and Computation. 7: 2766-2779. PMID 26605468 DOI: 10.1021/Ct200234R |
0.367 |
|
| 2011 |
Peverati R, Truhlar DG. Spline Implementation of Generalized Gradient Approximations to the Exchange-Correlation Functional and Study of the Sensitivity of Density Functional Accuracy to Localized Domains of the Reduced Density Gradient. Journal of Chemical Theory and Computation. 7: 3983-94. PMID 26598344 DOI: 10.1021/Ct2006192 |
0.736 |
|
| 2011 |
Valero R, Illas F, Truhlar DG. Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation. 7: 3523-31. PMID 26598250 DOI: 10.1021/Ct200393S |
0.333 |
|
| 2011 |
Papajak E, Zheng J, Xu X, Leverentz HR, Truhlar DG. Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions. Journal of Chemical Theory and Computation. 7: 3027-34. PMID 26598144 DOI: 10.1021/Ct200106A |
0.823 |
|
| 2011 |
Xu X, Alecu IM, Truhlar DG. How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States? Journal of Chemical Theory and Computation. 7: 1667-76. PMID 26596431 DOI: 10.1021/Ct2001057 |
0.409 |
|
| 2011 |
Hua D, Leverentz HR, Amin EA, Truhlar DG. Assessment and Validation of the Electrostatically Embedded Many-Body Expansion for Metal-Ligand Bonding. Journal of Chemical Theory and Computation. 7: 251-5. PMID 26596148 DOI: 10.1021/Ct100491Q |
0.819 |
|
| 2011 |
Leverentz HR, Gao J, Truhlar DG. Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential. Theoretical Chemistry Accounts. 129: 3-13. PMID 23493545 DOI: 10.1007/S00214-011-0889-9 |
0.79 |
|
| 2011 |
Zhang P, Fiedler L, Leverentz HR, Truhlar DG, Gao J. Polarized Molecular Orbital Model Chemistry. II. The PMO Method. Journal of Chemical Theory and Computation. 7: 857-867. PMID 23378824 DOI: 10.1021/Ct100638G |
0.797 |
|
| 2011 |
Fiedler L, Gao J, Truhlar DG. Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations. Journal of Chemical Theory and Computation. 7: 852-856. PMID 23236264 DOI: 10.1021/Ct1006373 |
0.579 |
|
| 2011 |
Peverati R, Truhlar DG. Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry. The Journal of Chemical Physics. 135: 191102. PMID 22112059 DOI: 10.1063/1.3663871 |
0.697 |
|
| 2011 |
Fleming DG, Arseneau DJ, Sukhorukov O, Brewer JH, Mielke SL, Truhlar DG, Schatz GC, Garrett BC, Peterson KA. Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass. The Journal of Chemical Physics. 135: 184310. PMID 22088068 DOI: 10.1063/1.3657440 |
0.774 |
|
| 2011 |
Alecu IM, Truhlar DG. Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 2. Accurate thermal rate constants. The Journal of Physical Chemistry. A. 115: 14599-611. PMID 22059377 DOI: 10.1021/Jp209029P |
0.432 |
|
| 2011 |
Zheng J, Yu T, Truhlar DG. Multi-structural thermodynamics of C-H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicals. Physical Chemistry Chemical Physics : Pccp. 13: 19318-24. PMID 21984114 DOI: 10.1039/C1Cp21829H |
0.657 |
|
| 2011 |
Isegawa M, Gao J, Truhlar DG. Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory. The Journal of Chemical Physics. 135: 084107. PMID 21895159 DOI: 10.1063/1.3624890 |
0.796 |
|
| 2011 |
Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation. The Journal of Physical Chemistry. B. 115: 14556-62. PMID 21875126 DOI: 10.1021/Jp205508Z |
0.603 |
|
| 2011 |
Yang K, Peverati R, Truhlar DG, Valero R. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT. The Journal of Chemical Physics. 135: 044118. PMID 21806101 DOI: 10.1063/1.3607312 |
0.751 |
|
| 2011 |
Luo S, Zhao Y, Truhlar DG. Validation of electronic structure methods for isomerization reactions of large organic molecules. Physical Chemistry Chemical Physics : Pccp. 13: 13683-9. PMID 21725572 DOI: 10.1039/C1Cp20834A |
0.594 |
|
| 2011 |
Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry. Physical Chemistry Chemical Physics : Pccp. 13: 10908-22. PMID 21566800 DOI: 10.1039/C0Cp02784G |
0.637 |
|
| 2011 |
Zheng J, Yu T, Papajak E, Alecu IM, Mielke SL, Truhlar DG. Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation. Physical Chemistry Chemical Physics : Pccp. 13: 10885-907. PMID 21562655 DOI: 10.1039/C0Cp02644A |
0.727 |
|
| 2011 |
Aquino AJ, Nachtigallova D, Hobza P, Truhlar DG, Hättig C, Lischka H. The charge-transfer states in a stacked nucleobase dimer complex: a benchmark study. Journal of Computational Chemistry. 32: 1217-27. PMID 21425279 DOI: 10.1002/Jcc.21702 |
0.35 |
|
| 2011 |
Alecu IM, Truhlar DG. Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 1. Accurate thermochemistry and barrier heights. The Journal of Physical Chemistry. A. 115: 2811-29. PMID 21405059 DOI: 10.1021/Jp110024E |
0.383 |
|
| 2011 |
Meana-Pañeda R, Truhlar DG, Fernández-Ramos A. High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen. The Journal of Chemical Physics. 134: 094302. PMID 21384964 DOI: 10.1063/1.3555763 |
0.347 |
|
| 2011 |
Fleming DG, Arseneau DJ, Sukhorukov O, Brewer JH, Mielke SL, Schatz GC, Garrett BC, Peterson KA, Truhlar DG. Kinetic isotope effects for the reactions of muonic helium and muonium with H2. Science (New York, N.Y.). 331: 448-50. PMID 21273484 DOI: 10.1126/Science.1199421 |
0.757 |
|
| 2011 |
Li R, Zhao Y, Truhlar DG. Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl4 + SiF4 reaction by density functional theory. Chemical Communications (Cambridge, England). 47: 2357-9. PMID 21161109 DOI: 10.1039/C0Cc02845B |
0.451 |
|
| 2011 |
Chakraborty A, Truhlar DG, Bowman JM, Carter S. Erratum: “Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction” [J. Chem. Phys. 121, 2071 (2004)] The Journal of Chemical Physics. 135: 119904. DOI: 10.1063/1.3630921 |
0.65 |
|
| 2011 |
Marenich AV, Cramer CJ, Truhlar DG, Guido CA, Mennucci B, Scalmani G, Frisch MJ. Practical computation of electronic excitation in solution: Vertical excitation model Chemical Science. 2: 2143-2161. DOI: 10.1039/C1Sc00313E |
0.618 |
|
| 2011 |
Yu T, Zheng J, Truhlar DG. Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity Chemical Science. 2: 2199-2213. DOI: 10.1039/C1Sc00225B |
0.67 |
|
| 2011 |
Averkiev BB, Truhlar DG. Free energy of reaction by density functional theory: Oxidative addition of ammonia by an iridium complex with PCP pincer ligands Catalysis Science and Technology. 1: 1526-1529. DOI: 10.1039/C1Cy00227A |
0.4 |
|
| 2011 |
Yang HC, Huang YC, Lan YK, Luh TY, Zhao Y, Truhlar DG. Carbene rotamer switching explains the reverse trans effect in forming the grubbs second-generation olefin metathesis catalyst Organometallics. 30: 4196-4200. DOI: 10.1021/Om200529M |
0.37 |
|
| 2011 |
Peverati R, Truhlar DG. Improving the accuracy of hybrid meta-GGA density functionals by range separation Journal of Physical Chemistry Letters. 2: 2810-2817. DOI: 10.1021/Jz201170D |
0.718 |
|
| 2011 |
Luo S, Rivalta I, Batista V, Truhlar DG. Noncollinear spins provide a self-consistent treatment of the low-spin state of a biomimetic oxomanganese synthetic trimer inspired by the oxygen evolving complex of photosystem II Journal of Physical Chemistry Letters. 2: 2629-2633. DOI: 10.1021/Jz201077N |
0.593 |
|
| 2011 |
Tempkin JOB, Leverentz HR, Wang B, Truhlar DG. Screened electrostatically embedded many-body method Journal of Physical Chemistry Letters. 2: 2141-2144. DOI: 10.1021/Jz200893T |
0.8 |
|
| 2011 |
Peverati R, Zhao Y, Truhlar DG. Generalized gradient approximation that recovers the second-order density-gradient expansion with optimized across-the-board performance Journal of Physical Chemistry Letters. 2: 1991-1997. DOI: 10.1021/Jz200616W |
0.724 |
|
| 2011 |
Kulkarni AD, Truhlar DG. Performance of density functional theory and Møller-Plesset second-order perturbation theory for structural parameters in complexes of Ru Journal of Chemical Theory and Computation. 7: 2325-2332. DOI: 10.1021/ct200188n |
0.546 |
|
| 2011 |
Papajak E, Zheng J, Xu X, Leverentz HR, Truhlar DG. Perspectives on basis sets beautiful: Seasonal plantings of diffuse basis functions Journal of Chemical Theory and Computation. 7: 3027-3034. DOI: 10.1021/ct200106a |
0.765 |
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| 2011 |
Zhao Y, Truhlar DG. Density functional theory for reaction energies: Test of meta and hybrid meta functionals, range-separated functionals, and other high-performance functionals Journal of Chemical Theory and Computation. 7: 669-676. DOI: 10.1021/Ct1006604 |
0.422 |
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| 2011 |
Hua D, Leverentz HR, Amin EA, Truhlar DG. Assessment and validation of the electrostatically embedded many-body expansion for metal-ligand bonding Journal of Chemical Theory and Computation. 7: 251-255. DOI: 10.1021/ct100491q |
0.767 |
|
| 2011 |
Zhao Y, Truhlar DG. Applications and validations of the Minnesota density functionals Chemical Physics Letters. 502: 1-13. DOI: 10.1016/J.Cplett.2010.11.060 |
0.378 |
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| 2011 |
Dinpajooh M, Keasler SJ, Truhlar DG, Siepmann JI. Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules Theoretical Chemistry Accounts. 130: 83-93. DOI: 10.1007/S00214-011-0973-1 |
0.4 |
|
| 2011 |
Averkiev BB, Mantina M, Valero R, Infante I, Kovacs A, Truhlar DG, Gagliardi L. How accurate are electronic structure methods for actinoid chemistry? Theoretical Chemistry Accounts. 129: 657-666. DOI: 10.1007/S00214-011-0913-0 |
0.566 |
|
| 2011 |
Cramer CJ, Truhlar DG. Editorial Theoretical Chemistry Accounts. 129: 1. DOI: 10.1007/s00214-011-0907-y |
0.457 |
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| 2010 |
Wang B, Truhlar DG. Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm. Journal of Chemical Theory and Computation. 6: 359-69. PMID 26617295 DOI: 10.1021/Ct900366M |
0.374 |
|
| 2010 |
Wang B, Truhlar DG. Including Charge Penetration Effects in Molecular Modeling. Journal of Chemical Theory and Computation. 6: 3330-42. PMID 26617087 DOI: 10.1021/Ct1003862 |
0.386 |
|
| 2010 |
Meana-Pañeda R, Truhlar DG, Fernández-Ramos A. Direct Dynamics Implementation of the Least-Action Tunneling Transmission Coefficient. Application to the CH4/CD3H/CD4 + CF3 Abstraction Reactions. Journal of Chemical Theory and Computation. 6: 3015-25. PMID 26616766 DOI: 10.1021/Ct100285A |
0.354 |
|
| 2010 |
Alecu IM, Zheng J, Zhao Y, Truhlar DG. Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries. Journal of Chemical Theory and Computation. 6: 2872-87. PMID 26616087 DOI: 10.1021/Ct100326H |
0.596 |
|
| 2010 |
Marenich AV, Cramer CJ, Truhlar DG. Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies. Journal of Chemical Theory and Computation. 6: 2829-44. PMID 26616084 DOI: 10.1021/Ct100267S |
0.647 |
|
| 2010 |
Jacquemin D, Perpète EA, Ciofini I, Adamo C, Valero R, Zhao Y, Truhlar DG. On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies. Journal of Chemical Theory and Computation. 6: 2071-85. PMID 26615935 DOI: 10.1021/Ct100119E |
0.431 |
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| 2010 |
Meana-Pañeda R, Truhlar DG, Fernández-Ramos A. Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions. Journal of Chemical Theory and Computation. 6: 6-17. PMID 26614314 DOI: 10.1021/Ct900420E |
0.419 |
|
| 2010 |
Papajak E, Truhlar DG. Efficient Diffuse Basis Sets for Density Functional Theory. Journal of Chemical Theory and Computation. 6: 597-601. PMID 26613294 DOI: 10.1021/Ct900566X |
0.381 |
|
| 2010 |
Tishchenko O, Li R, Truhlar DG. Metal-organic charge transfer can produce biradical states and is mediated by conical intersections. Proceedings of the National Academy of Sciences of the United States of America. 107: 19139-45. PMID 21037111 DOI: 10.1073/Pnas.1010287107 |
0.354 |
|
| 2010 |
North MA, Bhattacharyya S, Truhlar DG. Improved density functional description of the electrochemistry and structure-property descriptors of substituted flavins. The Journal of Physical Chemistry. B. 114: 14907-15. PMID 20961131 DOI: 10.1021/Jp108024B |
0.37 |
|
| 2010 |
Li R, Zheng J, Truhlar DG. Density functional approximations for charge transfer excitations with intermediate spatial overlap. Physical Chemistry Chemical Physics : Pccp. 12: 12697-701. PMID 20733991 DOI: 10.1039/C0Cp00549E |
0.643 |
|
| 2010 |
Cembran A, Bao P, Wang Y, Song L, Truhlar DG, Gao J. On the Interfragment Exchange in the X-Pol Method. Journal of Chemical Theory and Computation. 6: 2469-2476. PMID 20730021 DOI: 10.1021/Ct100268P |
0.544 |
|
| 2010 |
Kim Y, Mohrig JR, Truhlar DG. Free-energy surfaces for liquid-phase reactions and their use to study the border between concerted and nonconcerted alpha,beta-elimination reactions of esters and thioesters. Journal of the American Chemical Society. 132: 11071-82. PMID 20698673 DOI: 10.1021/Ja101104Q |
0.378 |
|
| 2010 |
Tishchenko O, Ilieva S, Truhlar DG. Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: the importance of internal hydrogen bonding at the transition state. The Journal of Chemical Physics. 133: 021102. PMID 20632741 DOI: 10.1063/1.3455996 |
0.343 |
|
| 2010 |
Zheng J, Truhlar DG. Kinetics of hydrogen-transfer isomerizations of butoxyl radicals. Physical Chemistry Chemical Physics : Pccp. 12: 7782-93. PMID 20502781 DOI: 10.1039/B927504E |
0.623 |
|
| 2010 |
Yang K, Zheng J, Zhao Y, Truhlar DG. Tests of the RPBE, revPBE, tau-HCTHhyb, omegaB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis. The Journal of Chemical Physics. 132: 164117. PMID 20441268 DOI: 10.1063/1.3382342 |
0.675 |
|
| 2010 |
Liu J, Kelly CP, Goren AC, Marenich AV, Cramer CJ, Truhlar DG, Zhan CG. Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell. Journal of Chemical Theory and Computation. 6: 1109-1117. PMID 20419072 DOI: 10.1021/Ct100025J |
0.749 |
|
| 2010 |
Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models. Journal of Computer-Aided Molecular Design. 24: 317-33. PMID 20358259 DOI: 10.1007/S10822-010-9333-9 |
0.635 |
|
| 2010 |
Valero R, Gomes JR, Truhlar DG, Illas F. Density functional study of CO and NO adsorption on Ni-doped MgO(100). The Journal of Chemical Physics. 132: 104701. PMID 20232978 DOI: 10.1063/1.3340506 |
0.367 |
|
| 2010 |
Tishchenko O, Truhlar DG. Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions. The Journal of Chemical Physics. 132: 084109. PMID 20192292 DOI: 10.1063/1.3310296 |
0.465 |
|
| 2010 |
Cramer CJ, Truhlar DG. An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation. Science (New York, N.Y.). 256: 213-7. PMID 17744720 DOI: 10.1126/Science.256.5054.213 |
0.595 |
|
| 2010 |
Truhlar DG, Gordon MS. From force fields to dynamics: classical and quantal paths. Science (New York, N.Y.). 249: 491-8. PMID 17735282 DOI: 10.1126/Science.249.4968.491 |
0.371 |
|
| 2010 |
Garrett BC, Truhlar DG. Reliable ab initio calculation of a chemical reaction rate and a kinetic isotope effect: H + H(2) and H + H(2). Proceedings of the National Academy of Sciences of the United States of America. 76: 4755-9. PMID 16578754 DOI: 10.1073/Pnas.76.10.4755 |
0.616 |
|
| 2010 |
Zhao Y, Truhlar DG. The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry Reviews in Mineralogy and Geochemistry. 71: 19-37. DOI: 10.2138/Rmg.2010.71.2 |
0.325 |
|
| 2010 |
Marenich AV, Cramer CJ, Truhlar DG. Sorting out the relative contributions of electrostatic polarization, dispersion, and hydrogen bonding to solvatochromic shifts on vertical electronic excitation energies Journal of Chemical Theory and Computation. 6: 2829-2844. DOI: 10.1021/ct100267s |
0.56 |
|
| 2010 |
Zhao Y, Truhlar DG. Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations Journal of Chemical Theory and Computation. 6: 1104-1108. DOI: 10.1021/Ct100082Z |
0.453 |
|
| 2010 |
Averkiev BB, Zhao Y, Truhlar DG. Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory☆ Journal of Molecular Catalysis a: Chemical. 324: 80-88. DOI: 10.1016/J.Molcata.2010.03.016 |
0.463 |
|
| 2010 |
Zheng J, Xu X, Truhlar DG. Minimally augmented Karlsruhe basis sets Theoretical Chemistry Accounts. 128: 295-305. DOI: 10.1007/S00214-010-0846-Z |
0.549 |
|
| 2010 |
Cramer CJ, Truhlar DG. ChemInform Abstract: Density Functional Theory for Transition Metals and Transition Metal Chemistry Cheminform. 41. DOI: 10.1002/chin.201008219 |
0.537 |
|
| 2010 |
Cramer CJ, Truhlar DG. ChemInform Abstract: Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics Cheminform. 30: no-no. DOI: 10.1002/chin.199946304 |
0.511 |
|
| 2010 |
Sullivan MB, Brown K, Cramer CJ, Truhlar DG. ChemInform Abstract: Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions (I) in the Gas Phase and Aqueous Solution Cheminform. 30: no-no. DOI: 10.1002/chin.199915026 |
0.521 |
|
| 2010 |
STORER JW, GIESEN DJ, HAWKINS GD, LYNCH GC, CRAMER CJ, TRUHLAR DG, LIOTARD DA. ChemInform Abstract: Solvation Modeling in Aqueous and Nonaqueous Solvents. New Techniques and a Reexamination of the Claisen Rearrangement. Cheminform. 26: no-no. DOI: 10.1002/chin.199506307 |
0.505 |
|
| 2010 |
CRAMER CJ, TRUHLAR DG. ChemInform Abstract: Structure and Reactivity in Aqueous Solution. An Overview. Cheminform. 26: no-no. DOI: 10.1002/chin.199506305 |
0.489 |
|
| 2010 |
CRAMER CJ, TRUHLAR DG. ChemInform Abstract: What Causes Aqueous Acceleration of the Claisen Rearrangement? Cheminform. 24: no-no. DOI: 10.1002/chin.199308111 |
0.487 |
|
| 2009 |
Marenich AV, Cramer CJ, Truhlar DG. Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening. Journal of Chemical Theory and Computation. 5: 2447-64. PMID 26616625 DOI: 10.1021/Ct900312Z |
0.635 |
|
| 2009 |
Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent. Journal of Chemical Theory and Computation. 5: 2284-300. PMID 26616615 DOI: 10.1021/Ct900258F |
0.642 |
|
| 2009 |
Valero R, Song L, Gao J, Truhlar DG. Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane. Journal of Chemical Theory and Computation. 5: 2191. PMID 26613158 DOI: 10.1021/ct9002459 |
0.421 |
|
| 2009 |
Zhao M, Iron MA, Staszewski P, Schultz NE, Valero R, Truhlar DG. Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles. Journal of Chemical Theory and Computation. 5: 594-604. PMID 26610225 DOI: 10.1021/Ct8004535 |
0.807 |
|
| 2009 |
Zhao Y, Truhlar DG. Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods. Journal of Chemical Theory and Computation. 5: 324-33. PMID 26610108 DOI: 10.1021/Ct800386D |
0.404 |
|
| 2009 |
Higashi M, Truhlar DG. Efficient Approach to Reactive Molecular Dynamics with Accurate Forces. Journal of Chemical Theory and Computation. 5: 2925-9. PMID 26609973 DOI: 10.1021/Ct900301D |
0.457 |
|
| 2009 |
Leverentz HR, Truhlar DG. Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges. Journal of Chemical Theory and Computation. 5: 1573-84. PMID 26609850 DOI: 10.1021/Ct900095D |
0.803 |
|
| 2009 |
Tishchenko O, Truhlar DG. Non-Hermitian Multiconfiguration Molecular Mechanics. Journal of Chemical Theory and Computation. 5: 1454-61. PMID 26609840 DOI: 10.1021/Ct900077G |
0.347 |
|
| 2009 |
Kim Y, Marenich AV, Zheng J, Kim KH, Kołodziejska-Huben M, Rostkowski M, Paneth P, Truhlar DG. Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4'-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling. Journal of Chemical Theory and Computation. 5: 59-67. PMID 26609820 DOI: 10.1021/Ct800345J |
0.642 |
|
| 2009 |
Sorkin A, Truhlar DG, Amin EA. Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models. Journal of Chemical Theory and Computation. 5: 1254-65. PMID 26609716 DOI: 10.1021/Ct900038M |
0.391 |
|
| 2009 |
Papajak E, Leverentz HR, Zheng J, Truhlar DG. Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ. Journal of Chemical Theory and Computation. 5: 1197-202. PMID 26609710 DOI: 10.1021/Ct800575Z |
0.79 |
|
| 2009 |
White BR, Wagner CR, Truhlar DG, Amin EA. Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Druglike Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and Aqueous Solution. Journal of Chemical Theory and Computation. 5: 1195. PMID 26609629 DOI: 10.1021/Ct9000944 |
0.302 |
|
| 2009 |
Zheng J, Zhao Y, Truhlar DG. The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights. Journal of Chemical Theory and Computation. 5: 808-21. PMID 26609587 DOI: 10.1021/Ct800568M |
0.648 |
|
| 2009 |
Papajak E, Leverentz HR, Zheng J, Truhlar DG. Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ. Journal of Chemical Theory and Computation. 5: 3330. PMID 26602513 DOI: 10.1021/Ct9004905 |
0.767 |
|
| 2009 |
Xie W, Orozco M, Truhlar DG, Gao J. X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water. Journal of Chemical Theory and Computation. 5: 459-467. PMID 20490369 DOI: 10.1021/Ct800239Q |
0.68 |
|
| 2009 |
Valero R, Song L, Gao J, Truhlar DG. Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane. Journal of Chemical Theory and Computation. 5: 1-22. PMID 20047005 DOI: 10.1021/Ct800318H |
0.643 |
|
| 2009 |
Cramer CJ, Truhlar DG. Density functional theory for transition metals and transition metal chemistry. Physical Chemistry Chemical Physics : Pccp. 11: 10757-816. PMID 19924312 DOI: 10.1039/B907148B |
0.619 |
|
| 2009 |
Girshick SL, Agarwal P, Truhlar DG. Homogeneous nucleation with magic numbers: aluminum. The Journal of Chemical Physics. 131: 134305. PMID 19814551 DOI: 10.1063/1.3239469 |
0.324 |
|
| 2009 |
Zheng J, Papajak E, Truhlar DG. Phase space prediction of product branching ratios: canonical competitive nonstatistical model. Journal of the American Chemical Society. 131: 15754-60. PMID 19810722 DOI: 10.1021/Ja904405V |
0.63 |
|
| 2009 |
Kim Y, Cramer CJ, Truhlar DG. Steric effects and solvent effects on SN2 reactions. The Journal of Physical Chemistry. A. 113: 9109-14. PMID 19719294 DOI: 10.1021/Jp905429P |
0.608 |
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