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Mark S. Gordon, PhD - Publications

Affiliations: 
1970-1992 North Dakota State University, Fargo, ND, United States 
 1992- Chemistry Iowa State University, Ames, IA, United States 
Area:
Quantum Theory
Website:
http://www.chem.iastate.edu/faculty/Mark_Gordon
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Year Citation  Score
2023 Xu P, Leonard SL, O'Brien W, Gordon MS. R Dispersion Interaction: Derivation and Application to the Effective Fragment Potential Method. The Journal of Physical Chemistry. A. PMID 38150458 DOI: 10.1021/acs.jpca.3c05115  0.372
2023 Nakamura T, Dangi BB, Wu L, Zhang Y, Schoendorff G, Gordon MS, Yang DS. Spin-orbit coupling of electrons on separate lanthanide atoms of Pr2O2 and its singly charged cation. The Journal of Chemical Physics. 159. PMID 38131482 DOI: 10.1063/5.0185579  0.697
2023 Datta D, Gordon MS. Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives. Journal of Chemical Theory and Computation. 19: 7640-7657. PMID 37878756 DOI: 10.1021/acs.jctc.3c00876  0.727
2023 Zahariev F, Xu P, Westheimer BM, Webb S, Galvez Vallejo J, Tiwari A, Sundriyal V, Sosonkina M, Shen J, Schoendorff G, Schlinsog M, Sattasathuchana T, Ruedenberg K, Roskop LB, Rendell AP, ... ... Gordon MS, et al. The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. Journal of Chemical Theory and Computation. 19: 7031-7055. PMID 37793073 DOI: 10.1021/acs.jctc.3c00379  0.791
2023 Pham BQ, Carrington L, Tiwari A, Leang SS, Alkan M, Bertoni C, Datta D, Sattasathuchana T, Xu P, Gordon MS. Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller-Plesset perturbation method. The Journal of Chemical Physics. 158. PMID 37114705 DOI: 10.1063/5.0143424  0.811
2023 Dunning TH, Gordon MS, Xantheas SS. The nature of the chemical bond. The Journal of Chemical Physics. 158: 130401. PMID 37031137 DOI: 10.1063/5.0148500  0.485
2023 Galvez Vallejo JL, Tow GM, Maginn EJ, Pham BQ, Datta D, Gordon MS. Quantum Chemical Modeling of Propellant Degradation. The Journal of Physical Chemistry. A. PMID 36791340 DOI: 10.1021/acs.jpca.2c08722  0.711
2022 Zhang Y, Nakamura T, Wu L, Cao W, Schoendorff G, Gordon MS, Yang DS. Electronic states and transitions of PrO and PrO probed by threshold ionization spectroscopy and spin-orbit multiconfiguration perturbation theory. The Journal of Chemical Physics. 157: 114304. PMID 36137790 DOI: 10.1063/5.0113741  0.721
2022 Wu L, Schoendorff G, Zhang Y, Roudjane M, Gordon MS, Yang DS. Excited states of lutetium oxide and its singly charged cation. The Journal of Chemical Physics. 156: 084303. PMID 35232202 DOI: 10.1063/5.0084483  0.677
2021 Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, ... ... Gordon MS, et al. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. The Journal of Chemical Physics. 155: 204801. PMID 34852489 DOI: 10.1063/5.0059356  0.714
2021 Pham BQ, Datta D, Gordon MS. PDG: A Composite Method Based on the Resolution of the Identity. The Journal of Physical Chemistry. A. 125: 9421-9429. PMID 34658243 DOI: 10.1021/acs.jpca.1c06186  0.722
2021 Datta D, Gordon MS. A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model. Journal of Chemical Theory and Computation. PMID 34279094 DOI: 10.1021/acs.jctc.1c00389  0.718
2021 Schoendorff G, Ruedenberg K, Gordon MS. Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States. The Journal of Physical Chemistry. A. 125: 4836-4846. PMID 34042447 DOI: 10.1021/acs.jpca.1c02860  0.69
2021 Xu P, Sattasathuchana T, Guidez E, Webb SP, Montgomery K, Yasini H, Pedreira IFM, Gordon MS. Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm. The Journal of Chemical Physics. 154: 104122. PMID 33722015 DOI: 10.1063/5.0040759  0.81
2020 Xu P, Alkan M, Gordon MS. Many-Body Dispersion. Chemical Reviews. PMID 33166127 DOI: 10.1021/acs.chemrev.0c00216  0.304
2020 Mato J, Poole D, Gordon MS. Stability and Dissociation of Ethylenedione (OCCO). The Journal of Physical Chemistry. A. PMID 32945674 DOI: 10.1021/Acs.Jpca.0C06107  0.404
2020 Gordon MS, Windus TL. Editorial: Modern Architectures and Their Impact on Electronic Structure Theory. Chemical Reviews. 120: 9015-9020. PMID 32900196 DOI: 10.1021/Acs.Chemrev.0C00700  0.308
2020 Guidez EB, Gordon MS, Ruedenberg K. Why is SiH not linear? An intrinsic quasi-atomic bonding analysis. Journal of the American Chemical Society. PMID 32662651 DOI: 10.1021/Jacs.0C03082  0.755
2020 Gordon MS, Barca G, Leang SS, Poole D, Rendell AP, Galvez Vallejo JL, Westheimer B. Novel Computer Architectures and Quantum Chemistry. The Journal of Physical Chemistry. A. PMID 32379450 DOI: 10.1021/Acs.Jpca.0C02249  0.771
2020 Barca GMJ, Bertoni C, Carrington L, Datta D, De Silva N, Deustua JE, Fedorov DG, Gour JR, Gunina AO, Guidez E, Harville T, Irle S, Ivanic J, Kowalski K, Leang SS, ... ... Gordon MS, et al. Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics. 152: 154102. PMID 32321259 DOI: 10.1063/5.0005188  0.799
2020 Pham BQ, Gordon MS. Development of the FMO/RI-MP2 Fully Analytic Gradient Using a Hybrid Distributed/Shared Memory Programming Model. Journal of Chemical Theory and Computation. PMID 31899632 DOI: 10.1021/Acs.Jctc.9B01082  0.377
2019 Mato J, Gordon MS. Analytic non-adiabatic couplings for the spin-flip ORMAS method. Physical Chemistry Chemical Physics : Pccp. PMID 31868182 DOI: 10.1039/C9Cp05849D  0.314
2019 Pham BQ, Gordon MS. A Hybrid Distributed/Shared Memory Model For the RI-MP2 Method in the Fragment Molecular Orbital Framework. Journal of Chemical Theory and Computation. PMID 31509402 DOI: 10.1021/Acs.Jctc.9B00409  0.348
2019 Alkan M, Xu P, Gordon MS. Many-Body Dispersion in Molecular Clusters. The Journal of Physical Chemistry. A. PMID 31497961 DOI: 10.1021/Acs.Jpca.9B05977  0.439
2019 Sattasathuchana T, Xu P, Gordon MS. An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method With Electronic Structure Theory. The Journal of Physical Chemistry. A. PMID 31365250 DOI: 10.1021/Acs.Jpca.9B05801  0.52
2019 Conrad JA, Kim S, Gordon MS. Ionic liquids from a fragmented perspective. Physical Chemistry Chemical Physics : Pccp. PMID 31359024 DOI: 10.1039/C9Cp02836F  0.325
2019 Schoendorff G, Schmidt MW, Ruedenberg K, Gordon MS. Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides. The Journal of Physical Chemistry. A. PMID 31199636 DOI: 10.1021/Acs.Jpca.9B04024  0.695
2019 Schoendorff G, West AC, Schmidt MW, Ruedenberg K, Gordon MS. Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon. The Journal of Physical Chemistry. A. PMID 31199630 DOI: 10.1021/Acs.Jpca.9B04023  0.729
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  0.333
2019 Koseki S, Matsunaga N, Asada T, Schmidt MW, Gordon MS. Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements:Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods. The Journal of Physical Chemistry. A. PMID 30817150 DOI: 10.1021/Acs.Jpca.8B09218  0.704
2019 Pham BQ, Gordon MS. Compressing the Four-Index Two-Electron Repulsion Integral Matrix Using the Resolution-of-the-Identity Approximation Combined with the Rank Factorization Approximation. Journal of Chemical Theory and Computation. PMID 30811187 DOI: 10.1021/Acs.Jctc.8B01256  0.367
2019 Mato J, Gordon MS. Analytic Gradients for the Spin-Flip ORMAS-CI Method: Optimizing Minima, Saddle Points, and Conical Intersections. The Journal of Physical Chemistry. A. PMID 30645115 DOI: 10.1021/Acs.Jpca.8B11569  0.323
2019 Zahariev F, Gordon MS. Development of a combined quantum monte carlo-effective fragment molecular orbital method Molecular Physics. 117: 1532-1540. DOI: 10.1080/00268976.2019.1574363  0.32
2019 Harabuchi Y, Tani R, De Silva N, Njegic B, Gordon MS, Taketsugu T. Anharmonic vibrational computations with a quartic force field for curvilinear coordinates The Journal of Chemical Physics. 151: 064104. DOI: 10.1063/1.5096167  0.796
2018 Duchimaza Heredia JJ, Sadow AD, Gordon MS. A Quasi-Atomic Analysis of Three-Center Two-Electron Zr-H-Si Interactions. The Journal of Physical Chemistry. A. PMID 30481021 DOI: 10.1021/Acs.Jpca.8B09530  0.803
2018 De Silva N, Adreance MA, Gordon MS. Application of a semi-empirical dispersion correction for modeling water clusters. Journal of Computational Chemistry. PMID 30368848 DOI: 10.1002/Jcc.25596  0.362
2018 Chan B, Rintelman J, Wood GPF, Radom L, Gordon MS. Solvation of the Glycyl Radical. The Journal of Physical Chemistry. A. PMID 30160481 DOI: 10.1021/Acs.Jpca.8B06833  0.796
2018 Conrad JA, Pruitt SR, Gordon MS. Proton Transfer in 1,2,4-Triazolium Dinitramide: Effect of Aqueous Microsolvation. The Journal of Physical Chemistry. A. PMID 30129759 DOI: 10.1021/Acs.Jpca.8B06348  0.779
2018 Schoeberle L, Guidez EB, Gordon MS. Benchmarking of the R Anisotropic Dispersion Energy Term on the S22 Dimer Test Set. The Journal of Physical Chemistry. A. PMID 29965762 DOI: 10.1021/Acs.Jpca.8B04451  0.726
2018 Kim S, Kaliszewski CM, Guidez EB, Gordon MS. Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set. The Journal of Physical Chemistry. A. PMID 29601202 DOI: 10.1021/Acs.Jpca.7B11628  0.755
2018 Duchimaza Heredia JJ, Ruedenberg K, Gordon MS. Quasi-Atomic Bonding Analysis of Xe-Containing Compounds 
. The Journal of Physical Chemistry. A. PMID 29533624 DOI: 10.1021/Acs.Jpca.8B00115  0.795
2018 Mato J, Gordon MS. A general spin-complete spin-flip configuration interaction method. Physical Chemistry Chemical Physics : Pccp. PMID 29319079 DOI: 10.1039/C7Cp06837A  0.31
2018 Sundriyal V, Keipert K, Sosonkina M, Gordon MS. Effect of frequency scaling granularity on energy-saving strategies The International Journal of High Performance Computing Applications. 33: 590-601. DOI: 10.1177/1094342018774405  0.78
2018 Zahariev F, Gordon MS, Levy M. Nodal variational principle for excited states Physical Review A. 98. DOI: 10.1103/Physreva.98.012144  0.302
2018 Xu P, Guidez EB, Bertoni C, Gordon MS. Perspective:Ab initioforce field methods derived from quantum mechanics The Journal of Chemical Physics. 148: 090901. DOI: 10.1063/1.5009551  0.757
2017 West AC, Duchimaza-Heredia JJ, Gordon MS, Ruedenberg K. Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses. The Journal of Physical Chemistry. A. PMID 29135255 DOI: 10.1021/Acs.Jpca.7B07054  0.383
2017 Slipchenko LV, Gordon MS, Ruedenberg K. Dispersion Interactions in QM/EFP. The Journal of Physical Chemistry. A. PMID 29120179 DOI: 10.1021/Acs.Jpca.7B05875  0.668
2017 Schmidt MW, Gordon MS. The Effect of Boron Clusters on the Ignition Reaction of HNO3 and Dicynanamide-based Ionic Liquids. The Journal of Physical Chemistry. A. PMID 28922914 DOI: 10.1021/Acs.Jpca.7B07996  0.303
2017 Schoendorff G, West AC, Schmidt MW, Ruedenberg K, Wilson AK, Gordon MS. Relativistic Ab Initio Accurate Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for The Elements Li - Xe. The Journal of Physical Chemistry. A. PMID 28406302 DOI: 10.1021/Acs.Jpca.7B01916  0.787
2017 Guidez EB, Gordon MS. Dispersion Interactions in Water Clusters. The Journal of Physical Chemistry. A. PMID 28379001 DOI: 10.1021/Acs.Jpca.6B11403  0.735
2017 Bertoni C, Slipchenko LV, Misquitta AJ, Gordon MS. Multipole Moments in the Effective Fragment Potential Method. The Journal of Physical Chemistry. A. PMID 28211686 DOI: 10.1021/Acs.Jpca.7B00682  0.655
2017 West AC, Schmidt MW, Gordon MS, Ruedenberg K. Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions. The Journal of Physical Chemistry. A. PMID 28134532 DOI: 10.1021/Acs.Jpca.6B10911  0.35
2017 Mato J, Keipert K, Gordon MS. Excited state properties of 5-formylcytosine and 5-hydroxymethylcytosine Molecular Physics. 115: 2721-2730. DOI: 10.1080/00268976.2017.1311424  0.794
2016 Yanai K, Ishimura K, Nakayama A, Schmidt MW, Gordon MS, Hasegawa JY. Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model Study. The Journal of Physical Chemistry. A. PMID 27966940 DOI: 10.1021/Acs.Jpca.6B10552  0.323
2016 Kudo T, Taketsugu T, Gordon MS. Ab initio Molecular Dynamics Study of H2 Formation Inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule. The Journal of Physical Chemistry. A. PMID 27704823 DOI: 10.1021/Acs.Jpca.6B07907  0.344
2016 Zhang Y, Schmidt MW, Kumari S, Gordon MS, Yang DS. Threshold Ionization and Spin-Orbit Coupling of Ceracyclopropene Formed by Ethylene Dehydrogenation. The Journal of Physical Chemistry. A. PMID 27548080 DOI: 10.1021/Acs.Jpca.6B07396  0.356
2016 Bertoni C, Gordon MS. Analytic gradients for the Effective Fragment Molecular Orbital method. Journal of Chemical Theory and Computation. PMID 27462826 DOI: 10.1021/Acs.Jctc.6B00337  0.378
2016 Carlin CM, Gordon MS. Ab Initio Investigation of Cation Proton Affinity and Proton Transfer Energy for Energetic Ionic Liquids. The Journal of Physical Chemistry. A. PMID 27397644 DOI: 10.1021/Acs.Jpca.6B02990  0.315
2016 Roskop LB, Valeev EF, Carter EA, Gordon MS, Windus TL. A Spin-free [2]R12 Basis Set Incompleteness Correction to the Local Multi-Reference Configuration Interaction and the Local Multi-Reference Average Coupled Pair Functional Methods. Journal of Chemical Theory and Computation. PMID 27281508 DOI: 10.1021/Acs.Jctc.6B00315  0.751
2016 Fedorov DA, Pruitt SR, Keipert K, Gordon MS, Varganov SA. Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between (3)B1 and (1)A1 States of GeH2. The Journal of Physical Chemistry. A. PMID 27064356 DOI: 10.1021/Acs.Jpca.6B01406  0.799
2016 Tomlinson DG, Asadchev A, Gordon MS. A new approach for second-order perturbation theory. Journal of Computational Chemistry. PMID 26940648 DOI: 10.1002/Jcc.24319  0.793
2016 Pruitt SR, Nakata H, Nagata T, Mayes M, Alexeev Y, Fletcher G, Fedorov DG, Kitaura K, Gordon MS. The Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. PMID 26913837 DOI: 10.1021/Acs.Jctc.5B01208  0.808
2016 Gordon MS, Guidez E, Xu P. Derivation and Implementation of the Gradient of the R-7 Dispersion Interaction in the Effective Fragment Potential Method. The Journal of Physical Chemistry. A. PMID 26745447 DOI: 10.1021/Acs.Jpca.5B11042  0.746
2015 Brorsen KR, Willow SY, Xantheas SS, Gordon MS. The Melting Temperature of Liquid Water with the Effective Fragment Potential. The Journal of Physical Chemistry Letters. 6: 3555-3559. PMID 26722723 DOI: 10.1021/Acs.Jpclett.5B01702  0.756
2015 de Lima Batista AP, Zahariev F, Slowing II, Braga AA, Ornellas FR, Gordon MS. Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods. The Journal of Physical Chemistry. B. PMID 26670797 DOI: 10.1021/Acs.Jpcb.5B08446  0.353
2015 Keipert K, Mitra G, Sunriyal V, Leang SS, Sosonkina M, Rendell AP, Gordon MS. Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems. Journal of Chemical Theory and Computation. 11: 5055-61. PMID 26574303 DOI: 10.1021/Acs.Jctc.5B00713  0.789
2015 Harabuchi Y, Ono Y, Maeda S, Taketsugu T, Keipert K, Gordon MS. Nontotally symmetric trifurcation of an SN 2 reaction pathway. Journal of Computational Chemistry. PMID 26511597 DOI: 10.1002/Jcc.24241  0.784
2015 Pruitt SR, Brorsen KR, Gordon MS. Ab initio investigation of the aqueous solvation of the nitrate ion. Physical Chemistry Chemical Physics : Pccp. 17: 27027-34. PMID 26412597 DOI: 10.1039/C5Cp04445F  0.795
2015 West AC, Schmidt MW, Gordon MS, Ruedenberg K. A comprehensive analysis in terms of molecule-intrinsic, quasi-atomic orbitals. II. Strongly correlated MCSCF wave functions. The Journal of Physical Chemistry. A. PMID 26376320 DOI: 10.1021/Acs.Jpca.5B03399  0.363
2015 West AC, Schmidt MW, Gordon MS, Ruedenberg K. A Comprehensive Analysis in Terms of Molecule-intrinsic Quasi-atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane. The Journal of Physical Chemistry. A. PMID 26371996 DOI: 10.1021/Acs.Jpca.5B03402  0.38
2015 West AC, Schmidt MW, Gordon MS, Ruedenberg K. A Comprehensive Analysis in Terms of Molecule-intrinsic, Quasi-atomic Orbitals. III. The Covalent Bonding Structure of Urea. The Journal of Physical Chemistry. A. PMID 26371867 DOI: 10.1021/Acs.Jpca.5B03400  0.373
2015 Gordon MS, Slipchenko LV. Introduction: Calculations on Large Systems. Chemical Reviews. 115: 5605-6. PMID 26104040 DOI: 10.1021/Acs.Chemrev.5B00285  0.614
2015 Nakata H, Fedorov DG, Zahariev F, Schmidt MW, Kitaura K, Gordon MS, Nakamura S. Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method. The Journal of Chemical Physics. 142: 124101. PMID 25833559 DOI: 10.1063/1.4915068  0.43
2015 Findlater AD, Zahariev F, Gordon MS. Combined fragment molecular orbital cluster in molecule approach to massively parallel electron correlation calculations for large systems. The Journal of Physical Chemistry. A. 119: 3587-93. PMID 25794346 DOI: 10.1021/Jp509266G  0.39
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  0.359
2015 Guidez EB, Gordon MS. Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory. The Journal of Physical Chemistry. A. 119: 2161-8. PMID 25651435 DOI: 10.1021/Acs.Jpca.5B00379  0.764
2015 Carlin C, Gordon MS. Ab initio calculation of anion proton affinity and ionization potential for energetic ionic liquids. Journal of Computational Chemistry. 36: 597-600. PMID 25619147 DOI: 10.1002/Jcc.23838  0.381
2015 Conrad JA, Gordon MS. Modeling Systems with π-π Interactions Using the Hartree-Fock Method with an Empirical Dispersion Correction. The Journal of Physical Chemistry. A. 119: 5377-85. PMID 25521599 DOI: 10.1021/Jp510288K  0.401
2015 Brorsen KR, Willow SY, Xantheas SS, Gordon MS. The Melting Temperature of Liquid Water with the Effective Fragment Potential Journal of Physical Chemistry Letters. 6: 3555-3559. DOI: 10.1021/acs.jpclett.5b01702  0.733
2014 Brorsen KR, Zahariev F, Nakata H, Fedorov DG, Gordon MS. Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 10: 5297-307. PMID 26583213 DOI: 10.1021/Ct500808P  0.746
2014 Xu P, Zahariev F, Gordon MS. The R(-7) Dispersion Interaction in the General Effective Fragment Potential Method. Journal of Chemical Theory and Computation. 10: 1576-87. PMID 26580370 DOI: 10.1021/Ct500017N  0.411
2014 Leang SS, Rendell AP, Gordon MS. Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi. Journal of Chemical Theory and Computation. 10: 908-12. PMID 26580169 DOI: 10.1021/Ct4010596  0.8
2014 Roskop LB, Kong L, Valeev EF, Gordon MS, Windus TL. Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure. Journal of Chemical Theory and Computation. 10: 90-101. PMID 26579894 DOI: 10.1021/Ct4006773  0.784
2014 Brorsen KR, Pruitt SR, Gordon MS. Surface affinity of the hydronium ion: the effective fragment potential and umbrella sampling. The Journal of Physical Chemistry. B. 118: 14382-7. PMID 25418843 DOI: 10.1021/Jp506906W  0.78
2014 Gaenko A, DeFusco A, Varganov SA, Martínez TJ, Gordon MS. Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-azomethane. The Journal of Physical Chemistry. A. 118: 10902-8. PMID 25329724 DOI: 10.1021/Jp508242J  0.693
2014 Nakata H, Schmidt MW, Fedorov DG, Kitaura K, Nakamura S, Gordon MS. Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital method. The Journal of Physical Chemistry. A. 118: 9762-71. PMID 25238592 DOI: 10.1021/Jp507726M  0.391
2014 Harabuchi Y, Keipert K, Zahariev F, Taketsugu T, Gordon MS. Dynamics simulations with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* states. The Journal of Physical Chemistry. A. 118: 11987-98. PMID 25181251 DOI: 10.1021/Jp5072428  0.79
2014 Xu P, Gordon MS. Renormalized coupled cluster approaches in the cluster-in-molecule framework: predicting vertical electron binding energies of the anionic water clusters (H2O)(n)(-). The Journal of Physical Chemistry. A. 118: 7548-59. PMID 24874486 DOI: 10.1021/Jp5015498  0.462
2014 Pruitt SR, Bertoni C, Brorsen KR, Gordon MS. Efficient and accurate fragmentation methods. Accounts of Chemical Research. 47: 2786-94. PMID 24810424 DOI: 10.1021/Ar500097M  0.823
2014 Brorsen KR, Zahariev F, Nakata H, Fedorov DG, Gordon MS. Analytic gradient for density functional theory based on the fragment molecular orbital method Journal of Chemical Theory and Computation. 10: 5297-5307. DOI: 10.1021/ct500808p  0.726
2014 Roskop LB, Kong L, Valeev EF, Gordon MS, Windus TL. Assessment of perturbative explicitly correlated methods for prototypes of multiconfiguration electronic structure Journal of Chemical Theory and Computation. 10: 90-101. DOI: 10.1021/ct4006773  0.745
2013 Gaenko A, Windus TL, Sosonkina M, Gordon MS. Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method. Journal of Chemical Theory and Computation. 9: 222-31. PMID 26589025 DOI: 10.1021/Ct300614Z  0.339
2013 Asadchev A, Gordon MS. Fast and Flexible Coupled Cluster Implementation. Journal of Chemical Theory and Computation. 9: 3385-3392. PMID 26584094 DOI: 10.1021/Ct400054M  0.786
2013 Pruitt SR, Steinmann C, Jensen JH, Gordon MS. Fully Integrated Effective Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 9: 2235-2249. PMID 26583717 DOI: 10.1021/Ct4001119  0.806
2013 West AC, Schmidt MW, Gordon MS, Ruedenberg K. A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions. The Journal of Chemical Physics. 139: 234107. PMID 24359352 DOI: 10.1063/1.4840776  0.35
2013 Xu P, Gordon MS. Charge transfer interaction using quasiatomic minimal-basis orbitals in the effective fragment potential method. The Journal of Chemical Physics. 139: 194104. PMID 24320313 DOI: 10.1063/1.4829509  0.429
2013 Yan K, Duchimaza Heredia JJ, Ellern A, Gordon MS, Sadow AD. Lewis base mediated β-elimination and Lewis acid mediated insertion reactions of disilazido zirconium compounds. Journal of the American Chemical Society. 135: 15225-37. PMID 24067161 DOI: 10.1021/Ja407950E  0.779
2013 Devarajan A, Markutsya S, Lamm MH, Cheng X, Smith JC, Baluyut JY, Kholod Y, Gordon MS, Windus TL. Ab initio study of molecular interactions in cellulose Iα. The Journal of Physical Chemistry. B. 117: 10430-43. PMID 23937275 DOI: 10.1021/Jp406266U  0.325
2013 Zahariev F, Leang SS, Gordon MS. Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals. The Journal of Chemical Physics. 138: 244108. PMID 23822228 DOI: 10.1063/1.4811270  0.312
2013 De Silva N, Minezawa N, Gordon MS. Excited-state hydrogen atom transfer reaction in solvated 7-hydroxy-4-methylcoumarin. The Journal of Physical Chemistry. B. 117: 15386-94. PMID 23763551 DOI: 10.1021/Jp404686C  0.38
2013 De Silva N, Willow SY, Gordon MS. Solvent induced shifts in the UV spectrum of amides. The Journal of Physical Chemistry. A. 117: 11847-55. PMID 23758065 DOI: 10.1021/Jp402999P  0.394
2013 Gordon MS, Smith QA, Xu P, Slipchenko LV. Accurate first principles model potentials for intermolecular interactions. Annual Review of Physical Chemistry. 64: 553-78. PMID 23561011 DOI: 10.1146/Annurev-Physchem-040412-110031  0.812
2013 Schmidt MW, Gordon MS. The decomposition of hydrazine in the gas phase and over an iridium catalyst Zeitschrift Fur Physikalische Chemie. 227: 1301-1336. DOI: 10.1524/Zpch.2013.0404  0.348
2013 Roskop L, Fedorov DG, Gordon MS. Diffusion energy profiles in silica mesoporous molecular sieves modelled with the fragment molecular orbital method Molecular Physics. 111: 1622-1629. DOI: 10.1080/00268976.2013.780102  0.773
2013 Pruitt SR, Steinmann C, Jensen JH, Gordon MS. Fully integrated effective fragment molecular orbital method Journal of Chemical Theory and Computation. 9: 2235-2249. DOI: 10.1021/ct4001119  0.792
2013 Asadchev A, Gordon MS. Fast and flexible coupled cluster implementation Journal of Chemical Theory and Computation. 9: 3385-3392. DOI: 10.1021/ct400054m  0.77
2013 Pruitt SR, Leang SS, Xu P, Fedorov DG, Gordon MS. Hexamers and witchamers: Which hex do you choose? Computational and Theoretical Chemistry. 1021: 70-83. DOI: 10.1016/J.Comptc.2013.06.030  0.797
2013 Kocia L, Young SM, Kholod YA, Fayer MD, Gordon MS, Rappe AM. Theoretical examination of picosecond phenol migration dynamics in phenylacetylene solution Chemical Physics. 422: 175-183. DOI: 10.1016/J.Chemphys.2013.04.015  0.327
2012 Asadchev A, Gordon MS. New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock. Journal of Chemical Theory and Computation. 8: 4166-4176. PMID 26605582 DOI: 10.1021/Ct300526W  0.775
2012 Brorsen KR, Minezawa N, Xu F, Windus TL, Gordon MS. Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient. Journal of Chemical Theory and Computation. 8: 5008-12. PMID 26593192 DOI: 10.1021/Ct3007869  0.743
2012 Fletcher GD, Fedorov DG, Pruitt SR, Windus TL, Gordon MS. Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 8: 75-9. PMID 26592869 DOI: 10.1021/Ct200548V  0.785
2012 De Silva N, Njegic B, Gordon MS. Anharmonicity of weakly bound Li(+)-(H2)n (n = 1-3) complexes. The Journal of Physical Chemistry. A. 116: 12148-52. PMID 23157725 DOI: 10.1021/Jp306647S  0.764
2012 Rios D, Schoendorff G, Van Stipdonk MJ, Gordon MS, Windus TL, Gibson JK, de Jong WA. Roles of acetone and diacetone alcohol in coordination and dissociation reactions of uranyl complexes. Inorganic Chemistry. 51: 12768-75. PMID 23146003 DOI: 10.1021/Ic3015964  0.695
2012 Xu P, Gordon MS, Nguyen B. Theoretical study of the binding of silane (SiH4) with borane (BH3), diborane (B2H6), and boron trichloride (BCl3): the role of core-electron correlation. The Journal of Physical Chemistry. A. 116: 11668-72. PMID 23102377 DOI: 10.1021/Jp306765B  0.485
2012 Minezawa N, Gordon MS. Optimizing conical intersections of solvated molecules: the combined spin-flip density functional theory/effective fragment potential method. The Journal of Chemical Physics. 137: 034116. PMID 22830692 DOI: 10.1063/1.4734314  0.36
2012 Smith QA, Ruedenberg K, Gordon MS, Slipchenko LV. The dispersion interaction between quantum mechanics and effective fragment potential molecules. The Journal of Chemical Physics. 136: 244107. PMID 22755565 DOI: 10.1063/1.4729535  0.823
2012 Hanson K, Roskop L, Patel N, Griffe L, Djurovich PI, Gordon MS, Thompson ME. Photophysical and electrochemical properties of 1,3-bis(2-pyridylimino)isoindolate platinum(II) derivatives. Dalton Transactions (Cambridge, England : 2003). 41: 8648-59. PMID 22677897 DOI: 10.1039/C2Dt30354J  0.749
2012 Pruitt SR, Fedorov DG, Gordon MS. Geometry optimizations of open-shell systems with the fragment molecular orbital method. The Journal of Physical Chemistry. A. 116: 4965-74. PMID 22524625 DOI: 10.1021/Jp302448Z  0.786
2012 Nedd SA, DeYonker NJ, Wilson AK, Piecuch P, Gordon MS. Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths. The Journal of Chemical Physics. 136: 144109. PMID 22502503 DOI: 10.1063/1.3700801  0.803
2012 Pruitt SR, Addicoat MA, Collins MA, Gordon MS. The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters. Physical Chemistry Chemical Physics : Pccp. 14: 7752-64. PMID 22482112 DOI: 10.1039/C2Cp00027J  0.795
2012 Leang SS, Zahariev F, Gordon MS. Benchmarking the performance of time-dependent density functional methods. The Journal of Chemical Physics. 136: 104101. PMID 22423822 DOI: 10.1063/1.3689445  0.787
2012 Gordon MS, Gano DR, Binkley JS, Frisch MJ. Thermal decomposition of silane. Journal of the American Chemical Society. 108: 2191-5. PMID 22175558 DOI: 10.1021/Ja00269A011  0.611
2012 Carlson PJ, Bose S, Armstrong DW, Hawkins T, Gordon MS, Petrich JW. Structure and dynamics of the 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate high-energy ionic liquid system. The Journal of Physical Chemistry. B. 116: 503-12. PMID 22126259 DOI: 10.1021/Jp207840Q  0.711
2012 Gordon MS, Fedorov DG, Pruitt SR, Slipchenko LV. Fragmentation methods: a route to accurate calculations on large systems. Chemical Reviews. 112: 632-72. PMID 21866983 DOI: 10.1021/Cr200093J  0.784
2012 Asadchev A, Gordon MS. Mixed-precision evaluation of two-electron integrals by Rys quadrature Computer Physics Communications. 183: 1563-1567. DOI: 10.1016/J.Cpc.2012.02.020  0.784
2012 Sok S, Gordon MS. A dash of protons: A theoretical study on the hydrolysis mechanism of 1-substituted silatranes and their protonated analogs Computational and Theoretical Chemistry. 987: 2-15. DOI: 10.1016/J.Comptc.2011.08.011  0.307
2011 Devarajan A, Windus TL, Gordon MS. Implementation of dynamical nucleation theory effective fragment potentials method for modeling aerosol chemistry. The Journal of Physical Chemistry. A. 115: 13987-96. PMID 21999817 DOI: 10.1021/Jp207429R  0.381
2011 Smith QA, Gordon MS, Slipchenko LV. Effective fragment potential study of the interaction of DNA bases. The Journal of Physical Chemistry. A. 115: 11269-76. PMID 21877717 DOI: 10.1021/Jp2047954  0.809
2011 Schoendorff G, de Jong WA, Van Stipdonk MJ, Gibson JK, Rios D, Gordon MS, Windus TL. On the formation of "hypercoordinated" uranyl complexes. Inorganic Chemistry. 50: 8490-3. PMID 21823574 DOI: 10.1021/Ic201080Z  0.702
2011 Roskop L, Gordon MS. Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions. The Journal of Chemical Physics. 135: 044101. PMID 21806084 DOI: 10.1063/1.3609756  0.757
2011 Sok S, Willow SY, Zahariev F, Gordon MS. Solvent-induced shift of the lowest singlet π → π* charge-transfer excited state of p-nitroaniline in water: an application of the TDDFT/EFP1 method. The Journal of Physical Chemistry. A. 115: 9801-9. PMID 21793589 DOI: 10.1021/Jp2045564  0.332
2011 Minezawa N, Gordon MS. Photoisomerization of stilbene: a spin-flip density functional theory approach. The Journal of Physical Chemistry. A. 115: 7901-11. PMID 21639100 DOI: 10.1021/Jp203803A  0.309
2011 Smith QA, Gordon MS, Slipchenko LV. Benzene-pyridine interactions predicted by the effective fragment potential method. The Journal of Physical Chemistry. A. 115: 4598-609. PMID 21504175 DOI: 10.1021/Jp201039B  0.823
2011 DeFusco A, Ivanic J, Schmidt MW, Gordon MS. Solvent-induced shifts in electronic spectra of uracil. The Journal of Physical Chemistry. A. 115: 4574-82. PMID 21491886 DOI: 10.1021/Jp112230F  0.331
2011 Nagata T, Brorsen K, Fedorov DG, Kitaura K, Gordon MS. Fully analytic energy gradient in the fragment molecular orbital method. The Journal of Chemical Physics. 134: 124115. PMID 21456653 DOI: 10.1063/1.3568010  0.754
2011 De Silva N, Njegic B, Gordon MS. Anharmonicity of weakly bound M(+)-H2 complexes. The Journal of Physical Chemistry. A. 115: 3272-8. PMID 21446713 DOI: 10.1021/Jp111299M  0.765
2011 Kudo T, Taketsugu T, Gordon MS. Ab initio molecular dynamics study of H2 formation inside POSS compounds. The Journal of Physical Chemistry. A. 115: 2679-91. PMID 21395278 DOI: 10.1021/Jp1105778  0.349
2011 Minezawa N, De Silva N, Zahariev F, Gordon MS. Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: application to excited-state molecular dynamics simulations. The Journal of Chemical Physics. 134: 054111. PMID 21303096 DOI: 10.1063/1.3523578  0.41
2011 Nagata T, Fedorov DG, Sawada T, Kitaura K, Gordon MS. A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin. The Journal of Chemical Physics. 134: 034110. PMID 21261333 DOI: 10.1063/1.3517110  0.357
2011 Smith QA, Gordon MS. Electron affinity of Al13: a correlated electronic structure study. The Journal of Physical Chemistry. A. 115: 899-903. PMID 21218839 DOI: 10.1021/Jp109983X  0.78
2011 Liu DJ, Ackerman DM, Guo X, Albao MA, Roskop L, Gordon MS, Evans JW. Morphological evolution during growth and erosion on vicinal Si(100) surfaces: From electronic structure analyses to atomistic and coarse-grained modeling Materials Research Society Symposium Proceedings. 1411: 17-22. DOI: 10.1557/Opl.2012.437  0.742
2011 Defusco A, Minezawa N, Slipchenko LV, Zahariev F, Gordon MS. Modeling solvent effects on electronic excited states Journal of Physical Chemistry Letters. 2: 2184-2192. DOI: 10.1021/Jz200947J  0.666
2011 Roskop L, Evans JW, Gordon MS. Adsorption and diffusion of gallium adatoms on the Si(100)-2 × 1 reconstructed surface: A multiconfiguration self-consistent field study utilizing molecular surface clusters Journal of Physical Chemistry C. 115: 23488-23500. DOI: 10.1021/Jp208410T  0.78
2011 Nedd S, Kobayashi T, Tsai CH, Slowing II, Pruski M, Gordon MS. Using a reactive force field to correlate mobilities obtained from solid-state 13C NMR on mesoporous silica nanoparticle systems Journal of Physical Chemistry C. 115: 16333-16339. DOI: 10.1021/Jp204510M  0.791
2011 Schoendorff G, de Jong WA, Van Stipdonk MJ, Gibson JK, Rios D, Gordon MS, Windus TL. Correction to On the Formation of “Hypercoordinated” Uranyl Complexes Inorganic Chemistry. 50: 11846-11846. DOI: 10.1021/Ic202173R  0.667
2011 Gordon MS, Roskop L, Devarajan A. Perspective on "the restricted active space self-consistent-field method, implemented with a split-graph unitary group approach" International Journal of Quantum Chemistry. 111: 3280-3283. DOI: 10.1002/Qua.23017  0.736
2010 Pruitt SR, Fedorov DG, Kitaura K, Gordon MS. Open-Shell Formulation of the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 6: 1-5. PMID 26614313 DOI: 10.1021/Ct900442B  0.784
2010 Asadchev A, Allada V, Felder J, Bode BM, Gordon MS, Windus TL. Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units. Journal of Chemical Theory and Computation. 6: 696-704. PMID 26613300 DOI: 10.1021/Ct9005079  0.782
2010 Ghosh D, Kosenkov D, Vanovschi V, Williams CF, Herbert JM, Gordon MS, Schmidt MW, Slipchenko LV, Krylov AI. Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers. The Journal of Physical Chemistry. A. 114: 12739-54. PMID 21067134 DOI: 10.1021/Jp107557P  0.74
2010 Hanson K, Roskop L, Djurovich PI, Zahariev F, Gordon MS, Thompson ME. A paradigm for blue- or red-shifted absorption of small molecules depending on the site of π-extension. Journal of the American Chemical Society. 132: 16247-55. PMID 20964380 DOI: 10.1021/Ja1075162  0.758
2010 Hodgson JL, Roskop LB, Gordon MS, Lin CY, Coote ML. Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines. The Journal of Physical Chemistry. A. 114: 10458-66. PMID 20812754 DOI: 10.1021/Jp1064165  0.772
2010 Xantheas SS, Gordon MS. Tribute to Klaus Ruedenberg. The Journal of Physical Chemistry. A. 114: 8489-504. PMID 20718499 DOI: 10.1021/Jp105845B  0.578
2010 Schoendorff G, de Jong WA, Gordon MS, Windus TL. Gas phase computational studies on the competition between nitrile and water ligands in uranyl complexes. The Journal of Physical Chemistry. A. 114: 8902-12. PMID 20608719 DOI: 10.1021/Jp103227X  0.694
2010 Arora P, Slipchenko LV, Webb SP, DeFusco A, Gordon MS. Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method. The Journal of Physical Chemistry. A. 114: 6742-50. PMID 20527868 DOI: 10.1021/Jp101780R  0.78
2010 Roskop L, Gordon MS. ORMAS-SCF study of silicon (100) surface clusters. The Journal of Physical Chemistry. A. 114: 8817-23. PMID 20446752 DOI: 10.1021/Jp101800Z  0.775
2010 Njegic B, Raff JD, Finlayson-Pitts BJ, Gordon MS, Gerber RB. Catalytic role for water in the atmospheric production of ClNO. The Journal of Physical Chemistry. A. 114: 4609-18. PMID 20232807 DOI: 10.1021/Jp912155A  0.767
2010 Harmon CW, Grimm RL, McIntire TM, Peterson MD, Njegic B, Angel VM, Alshawa A, Underwood JS, Tobias DJ, Gerber RB, Gordon MS, Hemminger JC, Nizkorodov SA. Hygroscopic growth and deliquescence of NaCl nanoparticles mixed with surfactant SDS. The Journal of Physical Chemistry. B. 114: 2435-49. PMID 20108956 DOI: 10.1021/Jp909661Q  0.753
2010 Ge Y, Gordon MS, Battaglia F, Fox RO. Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 3. Reaction rate constant calculations. The Journal of Physical Chemistry. A. 114: 2384-92. PMID 20104926 DOI: 10.1021/Jp911673H  0.547
2010 Kemp DD, Gordon MS. Aqueous solvation of bihalide anions. The Journal of Physical Chemistry. A. 114: 1298-303. PMID 19637899 DOI: 10.1021/Jp905086C  0.381
2010 Li H, Fedorov DG, Nagata T, Kitaura K, Jensen JH, Gordon MS. Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation. Journal of Computational Chemistry. 31: 778-90. PMID 19569184 DOI: 10.1002/Jcc.21363  0.58
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  0.35
2010 Arora P, Li W, Piecuch P, Evans JW, Albao M, Gordon MS. Diffusion of atomic oxygen on the Si(100) surface Journal of Physical Chemistry C. 114: 12649-12658. DOI: 10.1021/Jp102998Y  0.374
2010 Kemp DD, Rintelman JM, Gordon MS, Jensen JH. Exchange repulsion between effective fragment potentials and ab initio molecules Theoretical Chemistry Accounts. 125: 481-491. DOI: 10.1007/S00214-009-0660-7  0.805
2010 MATSUNAGA N, GORDON MS. ChemInform Abstract: A Theoretical Study of NH- 4 and PH- 4. Cheminform. 26: no-no. DOI: 10.1002/CHIN.199549001  0.585
2010 GORDON MS, CARROLL MT, DAVIS LP, BURGGRAF LW. ChemInform Abstract: Structure and Stability of Hexacoordinated Sila Dianions Cheminform. 22: no-no. DOI: 10.1002/chin.199103003  0.559
2009 Minezawa N, Gordon MS. Optimizing conical intersections by spin-flip density functional theory: application to ethylene. The Journal of Physical Chemistry. A. 113: 12749-53. PMID 19905013 DOI: 10.1021/Jp908032X  0.359
2009 Miller Y, Thomas JL, Kemp DD, Finlayson-Pitts BJ, Gordon MS, Tobias DJ, Gerber RB. Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry. The Journal of Physical Chemistry. A. 113: 12805-14. PMID 19817362 DOI: 10.1021/Jp9070339  0.341
2009 Mullin JM, Gordon MS. Water and alanine: from puddles(32) to ponds(49). The Journal of Physical Chemistry. B. 113: 14413-20. PMID 19788284 DOI: 10.1021/Jp904826V  0.637
2009 James WH, Müller CW, Buchanan EG, Nix MG, Guo L, Roskop L, Gordon MS, Slipchenko LV, Gellman SH, Zwier TS. Intramolecular amide stacking and its competition with hydrogen bonding in a small foldamer. Journal of the American Chemical Society. 131: 14243-5. PMID 19757786 DOI: 10.1021/Ja9054965  0.787
2009 Mullin JM, Roskop LB, Pruitt SR, Collins MA, Gordon MS. Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies. The Journal of Physical Chemistry. A. 113: 10040-9. PMID 19739681 DOI: 10.1021/Jp9036183  0.811
2009 Raff JD, Njegic B, Chang WL, Gordon MS, Dabdub D, Gerber RB, Finlayson-Pitts BJ. Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chloride. Proceedings of the National Academy of Sciences of the United States of America. 106: 13647-54. PMID 19620710 DOI: 10.1073/Pnas.0904195106  0.757
2009 Nagata T, Fedorov DG, Kitaura K, Gordon MS. A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications. The Journal of Chemical Physics. 131: 024101. PMID 19603964 DOI: 10.1063/1.3156313  0.436
2009 Mullin JM, Gordon MS. Alanine: then there was water. The Journal of Physical Chemistry. B. 113: 8657-69. PMID 19485320 DOI: 10.1021/Jp901459Y  0.641
2009 Gordon MS, Mullin JM, Pruitt SR, Roskop LB, Slipchenko LV, Boatz JA. Accurate methods for large molecular systems. The Journal of Physical Chemistry. B. 113: 9646-63. PMID 19368406 DOI: 10.1021/Jp811519X  0.806
2009 Barnett NJ, Slipchenko LV, Gordon MS. The binding of Ag+ and Au+ to ethene. The Journal of Physical Chemistry. A. 113: 7474-81. PMID 19320464 DOI: 10.1021/Jp900372D  0.64
2009 Slipchenko LV, Gordon MS. Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study. The Journal of Physical Chemistry. A. 113: 2092-102. PMID 19072625 DOI: 10.1021/Jp808845B  0.65
2009 Asadchev A, Bode BM, Gordon MS. Performance of electronic structure calculations on BG/L and XT4 computers Journal of Computational and Theoretical Nanoscience. 6: 1290-1296. DOI: 10.1166/Jctn.2009.1177  0.788
2009 Slipchenko LV, Gordon MS. Damping functions in the effective fragment potential method Molecular Physics. 107: 999-1016. DOI: 10.1080/00268970802712449  0.673
2009 Zorn DD, Albao MA, Evans JW, Gordon MS. Binding and diffusion of Al adatoms and dimers on the Si(100)-2 × 1 reconstructed surface: A hybrid QM/MM embedded cluster study Journal of Physical Chemistry C. 113: 7277-7289. DOI: 10.1021/Jp8105937  0.712
2009 Ferguson JW, Dudley TJ, Sears KC, McIntyre SM, Gordon MS, Houk RS. Polyatomic ions in inductively coupled plasma-mass spectrometry. Part II: Origins of N2H+ and HxCO+ ions using experimental measurements combined with calculated energies and structures Spectrochimica Acta - Part B Atomic Spectroscopy. 64: 690-696. DOI: 10.1016/J.Sab.2009.06.008  0.324
2009 Li L, Kenny JP, Wu MS, Huck K, Gaenko A, Gordon MS, Janssen CL, Curfman McInnes L, Mori H, Netzloff HM, Norris B, Windus TL. Adaptive application composition in quantum chemistry Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 5581: 194-211. DOI: 10.1007/978-3-642-02351-4_13  0.761
2009 Kina D, Arora P, Nakayama A, Noro T, Gordon MS, Taketsugu T. Ab Initio QM/MM Excited-State molecular dynamics study of coumarin 151 in water solution International Journal of Quantum Chemistry. 109: 2308-2318. DOI: 10.1002/Qua.22157  0.342
2008 Wood GP, Gordon MS, Radom L, Smith DM. Nature of Glycine and Its α-Carbon Radical in Aqueous Solution: A Theoretical Investigation. Journal of Chemical Theory and Computation. 4: 1788-94. PMID 26620181 DOI: 10.1021/Ct8002942  0.51
2008 Njegic B, Gordon MS. Predicting accurate vibrational frequencies for highly anharmonic systems. The Journal of Chemical Physics. 129: 164107. PMID 19045247 DOI: 10.1063/1.2987712  0.785
2008 Yoo S, Zahariev F, Sok S, Gordon MS. Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach. The Journal of Chemical Physics. 129: 144112. PMID 19045139 DOI: 10.1063/1.2992049  0.41
2008 Njegic B, Gordon MS. Reaction mechanism of the direct gas phase synthesis of H(2)O(2) catalyzed by Au(3). The Journal of Chemical Physics. 129: 124705. PMID 19045046 DOI: 10.1063/1.2977967  0.785
2008 Ge Y, Gordon MS, Piecuch P, W?och M, Gour JR. Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster method. The Journal of Physical Chemistry. A. 112: 11873-84. PMID 18959387 DOI: 10.1021/Jp806029Z  0.559
2008 Zorn D, Lin VS, Pruski M, Gordon MS. Comparison of nitroaldol reaction mechanisms using accurate ab initio calculations. The Journal of Physical Chemistry. A. 112: 10635-49. PMID 18823100 DOI: 10.1021/Jp805135P  0.731
2008 Zorn D, Lin VS, Pruski M, Gordon MS. An interface between the universal force field and the effective fragment potential method. The Journal of Physical Chemistry. B. 112: 12753-60. PMID 18795767 DOI: 10.1021/Jp8049729  0.734
2008 Kina D, Nakayama A, Noro T, Taketsugu T, Gordon MS. Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solution. The Journal of Physical Chemistry. A. 112: 9675-83. PMID 18785694 DOI: 10.1021/Jp804368P  0.353
2008 Smith T, Slipchenko LV, Gordon MS. Modeling pi-pi interactions with the effective fragment potential method: the benzene dimer and substituents. The Journal of Physical Chemistry. A. 112: 5286-94. PMID 18476681 DOI: 10.1021/Jp800107Z  0.678
2008 Kemp DD, Gordon MS. An interpretation of the enhancement of the water dipole moment due to the presence of other water molecules. The Journal of Physical Chemistry. A. 112: 4885-94. PMID 18473449 DOI: 10.1021/Jp801921F  0.344
2008 Kudo T, Akasaka M, Gordon MS. Ab initio molecular orbital study on the Ge-, Sn-, Zr- and Si/Ge-mixed silsesquioxanes. The Journal of Physical Chemistry. A. 112: 4836-43. PMID 18444638 DOI: 10.1021/Jp7114669  0.325
2008 Sears KC, Ferguson JW, Dudley TJ, Houk RS, Gordon MS. Theoretical investigation of small polyatomic ions observed in inductively coupled plasma mass spectrometry: H(x)CO+ and H(x)N2(+) (x = 1, 2, 3). The Journal of Physical Chemistry. A. 112: 2610-7. PMID 18311946 DOI: 10.1021/Jp077209K  0.303
2008 Velasquez J, Njegic B, Gordon MS, Duncan MA. IR photodissociation spectroscopy and theory of Au+(CO)n complexes: nonclassical carbonyls in the gas phase. The Journal of Physical Chemistry. A. 112: 1907-13. PMID 18266347 DOI: 10.1021/Jp711099U  0.76
2008 Li H, Boatz JA, Gordon MS. Cation-cation pi-pi stacking in small ionic clusters of 1,2,4-triazolium. Journal of the American Chemical Society. 130: 392-3. PMID 18088120 DOI: 10.1021/Ja076406U  0.33
2008 Bytautas L, Matsunaga N, Nagata T, Gordon MS, Ruedenberg K. Accurate ab initio potential energy curve of F2. III. The vibration rotation spectrum. The Journal of Chemical Physics. 127: 204313. PMID 18052433 DOI: 10.1063/1.2805392  0.696
2008 Bytautas L, Matsunaga N, Nagata T, Gordon MS, Ruedenberg K. Accurate ab initio potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and long-range interactions. The Journal of Chemical Physics. 127: 204301. PMID 18052421 DOI: 10.1063/1.2801989  0.698
2008 Zorn D, Lin VSY, Pruski M, Gordon MS. Comparison of nitroaldol reaction mechanisms using accurate ab initio calculations Journal of Physical Chemistry A. 112: 10635-10649. DOI: 10.1021/jp805135p  0.717
2008 Zorn D, Lin VSY, Pruski M, Gordon MS. An interface between the universal force field and the effective fragment potential method Journal of Physical Chemistry B. 112: 12753-12760. DOI: 10.1021/jp8049729  0.682
2008 Tejerina B, Gordon MS. Addition of POSS-T8 to the Si(100) surface Journal of Physical Chemistry C. 112: 754-761. DOI: 10.1021/Jp073164B  0.369
2008 Wood GPF, Gordon MS, Radom L, Smith DM. Nature of glycine and its a-carbon radical in aqueous solution: A theoretical investigation Journal of Chemical Theory and Computation. 4: 1788-1794. DOI: 10.1021/ct8002942  0.333
2008 Shemesh D, Mullin J, Gordon MS, Gerber RB. Vibrational spectroscopy for glycine adsorbed on silicon clusters: Harmonic and anharmonic calculations for models of the Si(1 0 0)-2 × 1 surface Chemical Physics. 347: 218-228. DOI: 10.1016/J.Chemphys.2007.09.062  0.629
2008 Moc J, Gordon MS. A theoretical study of the reaction of Ti+ with propane Theoretical Chemistry Accounts. 120: 243-261. DOI: 10.1007/S00214-007-0315-5  0.323
2007 Ge Y, Gordon MS, Piecuch P. Breaking bonds with the left eigenstate completely renormalized coupled-cluster method. The Journal of Chemical Physics. 127: 174106. PMID 17994806 DOI: 10.1063/1.2778419  0.525
2007 Bytautas L, Nagata T, Gordon MS, Ruedenberg K. Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method. The Journal of Chemical Physics. 127: 164317. PMID 17979348 DOI: 10.1063/1.2800017  0.383
2007 Olson RM, Gordon MS. Isomers of Au8. The Journal of Chemical Physics. 126: 214310. PMID 17567199 DOI: 10.1063/1.2743005  0.642
2007 Becerra R, Carpenter IW, Gordon MS, Roskop L, Walsh R. Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfaces. Physical Chemistry Chemical Physics : Pccp. 9: 2121-9. PMID 17464393 DOI: 10.1039/B613638A  0.762
2007 Li H, Gordon MS. Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations. The Journal of Chemical Physics. 126: 124112. PMID 17411113 DOI: 10.1063/1.2711199  0.36
2007 Alexeev Y, Schmidt MW, Windus TL, Gordon MS. A parallel distributed data CPHF algorithm for analytic Hessians. Journal of Computational Chemistry. 28: 1685-94. PMID 17342719 DOI: 10.1002/Jcc.20633  0.69
2007 Ge Y, Gordon MS, Battaglia F, Fox RO. Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 2. Reaction paths and transition states. The Journal of Physical Chemistry. A. 111: 1475-86. PMID 17274605 DOI: 10.1021/Jp065455A  0.549
2007 Ge Y, Gordon MS, Battaglia F, Fox RO. Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 1. Thermodynamics. The Journal of Physical Chemistry. A. 111: 1462-74. PMID 17274604 DOI: 10.1021/Jp065453Q  0.531
2007 Pimienta IS, Elzey S, Boatz JA, Gordon MS. Pentazole-based energetic ionic liquids: a computational study. The Journal of Physical Chemistry. A. 111: 691-703. PMID 17249760 DOI: 10.1021/Jp0663006  0.339
2007 Slipchenko LV, Gordon MS. Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer. Journal of Computational Chemistry. 28: 276-91. PMID 17143863 DOI: 10.1002/Jcc.20520  0.687
2007 Wu MS, Bentz JL, Peng F, Sosonkina M, Gordon MS, Kendall RA. Integrating performance tools with large-scale scientific software Proceedings - 21st International Parallel and Distributed Processing Symposium, Ipdps 2007; Abstracts and Cd-Rom. DOI: 10.1109/IPDPS.2007.370567  0.704
2007 Boatz JA, Voth GA, Gordon MS, Hammes-Schiffer S. Design of energetic ionic liquids Department of Defense - Proceedings of the Hpcmp Users Group Conference 2007; High Performance Computing Modernization Program: a Bridge to Future Defense, Dod Hpcmp Ugc. 171-176. DOI: 10.1109/HPCMP-UGC.2007.25  0.333
2007 Avramov PV, Fedorov DG, Sorokin PB, Chernozatonskii LA, Gordon MS. Atomic and electronic structure of new hollow-based symmetric families of silicon nanoclusters Journal of Physical Chemistry C. 111: 18824-18830. DOI: 10.1021/Jp0777216  0.327
2007 Olson RM, Bentz JL, Kendall RA, Schmidt MW, Gordon MS. A novel approach to parallel coupled cluster calculations: Combining distributed and shared memory techniques for modern cluster based systems Journal of Chemical Theory and Computation. 3: 1312-1328. DOI: 10.1021/Ct600366K  0.792
2007 Gordon MS, Slipchenko L, Li H, Jensen JH. Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions Annual Reports in Computational Chemistry. 3: 177-193. DOI: 10.1016/S1574-1400(07)03010-1  0.561
2007 Bentz JL, Olson RM, Gordon MS, Schmidt MW, Kendall RA. Coupled cluster algorithms for networks of shared memory parallel processors Computer Physics Communications. 176: 589-600. DOI: 10.1016/J.Cpc.2007.03.001  0.791
2007 Kudo T, Akasaka M, Gordon MS. Ab initio molecular orbital study of the insertion of H2 into POSS compounds Theoretical Chemistry Accounts. 120: 155-166. DOI: 10.1007/S00214-007-0304-8  0.356
2007 Fletcher GD, Schmidt MW, Gordon MS. Developments In Parallel Electronic Structure Theory Advances in Chemical Physics. 110: 267-294. DOI: 10.1002/9780470141694.Ch4  0.311
2006 Loh ZM, Wilson RL, Wild DA, Bieske EJ, Lisy JM, Njegic B, Gordon MS. Infrared spectra and ab initio calculations for the F- -(CH4)n (n = 1-8) anion clusters. The Journal of Physical Chemistry. A. 110: 13736-43. PMID 17181329 DOI: 10.1021/Jp0654112  0.767
2006 Njegic B, Gordon MS. Exploring the effect of anharmonicity of molecular vibrations on thermodynamic properties. The Journal of Chemical Physics. 125: 224102. PMID 17176129 DOI: 10.1063/1.2395940  0.769
2006 Li H, Netzloff HM, Gordon MS. Gradients of the polarization energy in the effective fragment potential method. The Journal of Chemical Physics. 125: 194103. PMID 17129085 DOI: 10.1063/1.2378767  0.812
2006 Aikens CM, Gordon MS. Incremental solvation of nonionized and zwitterionic glycine. Journal of the American Chemical Society. 128: 12835-50. PMID 17002379 DOI: 10.1021/Ja062842P  0.617
2006 Adamovic I, Gordon MS. Methanol-water mixtures: a microsolvation study using the effective fragment potential method. The Journal of Physical Chemistry. A. 110: 10267-73. PMID 16928117 DOI: 10.1021/Jp060607N  0.752
2006 Li H, Gordon MS, Jensen JH. Charge transfer interaction in the effective fragment potential method. The Journal of Chemical Physics. 124: 214108. PMID 16774399 DOI: 10.1063/1.2196884  0.554
2006 Zorn DD, Boatz JA, Gordon MS. Electronic structure studies of tetrazolium-based ionic liquids. The Journal of Physical Chemistry. B. 110: 11110-9. PMID 16771373 DOI: 10.1021/Jp060854R  0.755
2006 Netzloff HM, Collins MA, Gordon MS. Growing multiconfigurational potential energy surfaces with applications to X + H2 (X = C,N,O) reactions. The Journal of Chemical Physics. 124: 154104. PMID 16674215 DOI: 10.1063/1.2185641  0.8
2006 Fedorov DG, Kitaura K, Li H, Jensen JH, Gordon MS. The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO). Journal of Computational Chemistry. 27: 976-85. PMID 16604514 DOI: 10.1002/Jcc.20406  0.582
2006 Olson RM, Gordon MS. The structure of the Si9H12 cluster: A coupled cluster and multi-reference perturbation theory study. The Journal of Chemical Physics. 124: 081105. PMID 16512699 DOI: 10.1063/1.2176611  0.615
2006 Koseki S, Matsushita T, Gordon MS. Dissociation potential curves of low-lying states in transition metal hydrides. 3. Hydrides of groups 6 and 7. The Journal of Physical Chemistry. A. 110: 2560-70. PMID 16480317 DOI: 10.1021/Jp056258Z  0.355
2006 Rintelman JM, Gordon MS, Fletcher GD, Ivanic J. A systematic multireference perturbation-theory study of the low-lying states of SiC3. The Journal of Chemical Physics. 124: 034303. PMID 16438579 DOI: 10.1063/1.2140687  0.807
2006 Aikens CM, Fletcher GD, Schmidt MW, Gordon MS. Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface. The Journal of Chemical Physics. 124: 14107. PMID 16409024 DOI: 10.1063/1.2140688  0.587
2006 Adamovic I, Li H, Lamm MH, Gordon MS. Modeling styrene-styrene interactions. The Journal of Physical Chemistry. A. 110: 519-25. PMID 16405324 DOI: 10.1021/Jp058140O  0.763
2006 Dudley TJ, Olson RM, Schmidt MW, Gordon MS. Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives. Journal of Computational Chemistry. 27: 352-62. PMID 16365869 DOI: 10.1002/Jcc.20350  0.592
2006 Albao MA, Evans MMR, Nogami J, Zorn D, Gordon MS, Evans JW. Reply to "Comment on 'Monotonically decreasing size distributions for one-dimensional Ga rows on Si(100)' " Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.037402  0.687
2006 Gordon MS, Ruedenberg K, Schmidt MW, Bytautas L, Dudley TJ, Nagata T, Olson R, Varganov S. Scalable correlated electronic structure theory Journal of Physics: Conference Series. 46: 229-233. DOI: 10.1088/1742-6596/46/1/032  0.734
2006 Dudley TJ, Gordon MS. Theoretical study of the formation and isomerization of Al 2H2 Molecular Physics. 104: 751-762. DOI: 10.1080/00268970500417580  0.405
2006 Varganov SA, Dudley TJ, Gordon MS. Predicted IR spectra of Ti8C12 and Ti8 C12 + Chemical Physics Letters. 429: 49-51. DOI: 10.1016/J.Cplett.2006.08.049  0.625
2006 Varganov SA, Gordon MS. Effects of strong electron correlations in Ti8C12 Met-Car Chemical Physics. 326: 97-106. DOI: 10.1016/J.Chemphys.2005.12.021  0.678
2006 Li H, Gordon MS. Gradients of the exchange-repulsion energy in the general effective fragment potential method Theoretical Chemistry Accounts. 115: 385-390. DOI: 10.1007/S00214-006-0080-X  0.373
2005 Kudo T, Machida K, Gordon MS. Exploring the mechanism for the synthesis of silsesquioxanes. 4. The synthesis of T8. The Journal of Physical Chemistry. A. 109: 5424-9. PMID 16839069 DOI: 10.1021/Jp040731B  0.314
2005 Loh ZM, Wilson RL, Wild DA, Bieske EJ, Gordon MS. Infrared spectra and ab initio calculations for the Cl--(CH4)n (n = 1-10) anion clusters. The Journal of Physical Chemistry. A. 109: 8481-6. PMID 16834244 DOI: 10.1021/Jp053958V  0.321
2005 Kemp DD, Gordon MS. Theoretical study of the solvation of fluorine and chlorine anions by water. The Journal of Physical Chemistry. A. 109: 7688-99. PMID 16834143 DOI: 10.1021/Jp058086B  0.364
2005 Schmidt MW, Gordon MS, Boatz JA. Triazolium-based energetic ionic liquids. The Journal of Physical Chemistry. A. 109: 7285-95. PMID 16834094 DOI: 10.1021/Jp058149Q  0.316
2005 Avramov PV, Adamovic I, Ho KM, Wang CZ, Lu WC, Gordon MS. Potential energy surfaces of SimOn cluster formation and isomerization. The Journal of Physical Chemistry. A. 109: 6294-302. PMID 16833971 DOI: 10.1021/Jp058078V  0.761
2005 Adamovic I, Gordon MS. Solvent effects on the S(N)2 reaction: Application of the density functional theory-based effective fragment potential method. The Journal of Physical Chemistry. A. 109: 1629-36. PMID 16833487 DOI: 10.1021/Jp040665D  0.776
2005 Aikens CM, Gordon MS. Influence of multi-atom bridging ligands on the electronic structure and magnetic properties of homodinuclear titanium molecules. The Journal of Physical Chemistry. A. 109: 11885-901. PMID 16366640 DOI: 10.1021/Jp058191L  0.63
2005 Becerra R, Bowes SJ, Ogden JS, Cannady JP, Adamovic I, Gordon MS, Almond MJ, Walsh R. Time-resolved gas-phase kinetic and quantum chemical studies of the reaction of silylene with oxygen Physical Chemistry Chemical Physics. 7: 2900-2908. PMID 16189609 DOI: 10.1039/B504760A  0.744
2005 Krishnamoorthy G, Webb SP, Nguyen T, Chowdhury PK, Halder M, Wills NJ, Carpenter S, Kraus GA, Gordon MS, Petrich JW. Synthesis of hydroxy and methoxy perylene quinones, their spectroscopic and computational characterization, and their antiviral activity. Photochemistry and Photobiology. 81: 924-33. PMID 15884972 DOI: 10.1562/2004-11-23-Ra-378R1.1  0.738
2005 Rintelman JM, Adamovic I, Varganov S, Gordon MS. Multireference second-order perturbation theory: how size consistent is "almost size consistent". The Journal of Chemical Physics. 122: 44105. PMID 15740233 DOI: 10.1063/1.1817891  0.791
2005 Jung Y, Gordon MS. Cycloaddition of benzene on Si(100) and its surface conversions. Journal of the American Chemical Society. 127: 3131-9. PMID 15740153 DOI: 10.1021/Ja0402093  0.537
2005 Olson RM, Varganov S, Gordon MS, Metiu H, Chretien S, Piecuch P, Kowalski K, Kucharski SA, Musial M. Where does the planar-to-nonplanar turnover occur in small gold clusters? Journal of the American Chemical Society. 127: 1049-52. PMID 15656643 DOI: 10.1021/Ja040197L  0.773
2005 Albao MA, Evans MMR, Nogami J, Zorn D, Gordon MS, Evans JW. Monotonically decreasing size distributions for one-dimensional Ga rows on Si(100) Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.035426  0.708
2005 Adamovic I, Gordon MS. Dynamic polarizability, dispersion coefficient C6 and dispersion energy in the effective fragment potential method Molecular Physics. 103: 379-387. DOI: 10.1080/00268970512331317246  0.753
2005 Olson R, Varganov S, Gordon MS, Metiu H. The binding of the noble metal cations Au+ and Ag+ to propene Chemical Physics Letters. 412: 416-419. DOI: 10.1016/J.Cplett.2005.07.025  0.764
2005 Tamura H, Gordon MS. Ab initio study of nucleation on the diamond (100) surface during chemical vapor deposition with methyl and H radicals Chemical Physics Letters. 406: 197-201. DOI: 10.1016/J.Cplett.2005.02.116  0.326
2005 Taketsugu T, Yagi K, Gordon MS. A vibrational analysis of the 7-azaindole-water complex: Anharmonicities using the quartic force field International Journal of Quantum Chemistry. 104: 758-772. DOI: 10.1002/Qua.20544  0.37
2005 Halder M, Chowdhury PK, Gordon MS, Petrich JW, Das K, Park J, Alexeev Y. Hypericin and Its Perylene Quinone Analogs: Probing Structure, Dynamics, and Interactions with the Environment Advances in Photochemistry. 28: 1-26. DOI: 10.1002/0471714127.ch1  0.477
2005 Njegic B, Gordon MS. Reaction mechanism of direct gas phase synthesis of H2O2 catalyzed by Au3 Acs National Meeting Book of Abstracts. 230.  0.73
2004 Netzloff HM, Gordon MS. Fast fragments: the development of a parallel effective fragment potential method. Journal of Computational Chemistry. 25: 1926-35. PMID 15389744 DOI: 10.1002/Jcc.20135  0.812
2004 Chrétien S, Gordon MS, Metiu H. Binding of propene on small gold clusters and on Au(111): simple rules for binding sites and relative binding energies. The Journal of Chemical Physics. 121: 3756-66. PMID 15303944 DOI: 10.1063/1.1769366  0.359
2004 Netzloff HM, Gordon MS. The effective fragment potential: small clusters and radial distribution functions. The Journal of Chemical Physics. 121: 2711-4. PMID 15281872 DOI: 10.1063/1.1768511  0.817
2004 Freitag MA, Hillman B, Agrawal A, Gordon MS. Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential method. The Journal of Chemical Physics. 120: 1197-202. PMID 15268243 DOI: 10.1063/1.1626629  0.763
2004 Varganov SA, Olson RM, Gordon MS, Mills G, Metiu H. A study of the reactions of molecular hydrogen with small gold clusters. The Journal of Chemical Physics. 120: 5169-75. PMID 15267387 DOI: 10.1063/1.1647118  0.775
2004 Yagi K, Hirao K, Taketsugu T, Schmidt MW, Gordon MS. Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6. The Journal of Chemical Physics. 121: 1383-9. PMID 15260682 DOI: 10.1063/1.1764501  0.383
2004 Schmidt MW, Gordon MS. The construction and interpretation of MCSCF wavefunctions. Annual Review of Physical Chemistry. 49: 233-66. PMID 15012429 DOI: 10.1146/Annurev.Physchem.49.1.233  0.344
2004 Fedorov DG, Olson RM, Kitaura K, Gordon MS, Koseki S. A new hierarchical parallelization scheme: generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO). Journal of Computational Chemistry. 25: 872-80. PMID 15011259 DOI: 10.1002/Jcc.20018  0.595
2004 Dixon DA, Feller D, Christe KO, Wilson WW, Vij A, Vij V, Jenkins HD, Olson RM, Gordon MS. Enthalpies of formation of gas-phase N3, N3-, N5+, and N5- from Ab initio molecular orbital theory, stability predictions for N5(+)N3(-) and N5(+)N5(-), and experimental evidence for the instability of N5(+)N3(-). Journal of the American Chemical Society. 126: 834-43. PMID 14733558 DOI: 10.1021/Ja0303182  0.595
2004 Chrétien S, Gordon MS, Metiu H. Density functional study of the adsorption of propene on mixed gold-silver clusters, Au nAg m: Propensity rules for binding Journal of Chemical Physics. 121: 9931-9937. DOI: 10.1063/1.1809601  0.323
2004 Chrétien S, Gordon MS, Metiu H. Density functional study of the adsorption of propene on silver clusters, Ag m q (m=1-5; q=0, +1) Journal of Chemical Physics. 121: 9925-9930. DOI: 10.1063/1.1809600  0.322
2004 Gill PMW, Gordon MS, Head-Gordon M, Radom L. Remembrance: John A. Pople (1925–2004) The Journal of Chemical Physics. 120: 9445-9445. DOI: 10.1063/1.1757682  0.505
2004 Song J, Gordon MS, Deakyne CA, Zheng W. Theoretical Investigations of Acetylcholine (ACh) and Acetylthiocholine (ATCh) Using ab Initio and Effective Fragment Potential Methods The Journal of Physical Chemistry A. 108: 11419-11432. DOI: 10.1021/Jp0406013  0.384
2004 Adamovic I, Gordon MS. Molecular structures and potential energy surfaces for IHI -·Ar n (n = 1-7) Journal of Physical Chemistry A. 108: 11042-11048. DOI: 10.1021/Jp040477N  0.74
2004 Adamovic I, Gordon MS. Potential energy surfaces for the reactions Si + O 2 Journal of Physical Chemistry A. 108: 8395-8399. DOI: 10.1021/Jp040360Z  0.765
2004 Rintelman JM, Gordon MS. Adsorption of Acetylene on Si(100)-(2×1) Journal of Physical Chemistry B. 108: 7820-7826. DOI: 10.1021/Jp0400667  0.793
2004 Aikens CM, Gordon MS. Parallel Unrestricted MP2 Analytic Gradients Using the Distributed Data Interface Journal of Physical Chemistry A. 108: 3103-3110. DOI: 10.1021/Jp031142T  0.603
2003 Olson RM, Schmidt MW, Gordon MS, Rendell AP. Enabling the efficient use of SMP clusters: The GAMESS/DDI model Proceedings of the 2003 Acm/Ieee Conference On Supercomputing, Sc 2003. DOI: 10.1145/1048935.1050191  0.515
2003 Fedorov DG, Koseki S, Schmidt MW, Gordon MS. Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation International Reviews in Physical Chemistry. 22: 551-592. DOI: 10.1080/0144235032000101743  0.343
2003 Jung Y, Shao Y, Gordon MS, Doren DJ, Head-Gordon M. Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations Journal of Chemical Physics. 119: 10917-10923. DOI: 10.1063/1.1620994  0.653
2003 Tamura H, Gordon MS. Multiconfigurational self-consistent field study of the silicon carbide (001) surface The Journal of Chemical Physics. 119: 10318-10324. DOI: 10.1063/1.1617973  0.328
2003 Varganov SA, Olson RM, Gordon MS, Metiu H. The interaction of oxygen with small gold clusters Journal of Chemical Physics. 119: 2531-2537. DOI: 10.1063/1.1587115  0.786
2003 Gan Z, Alexeev Y, Gordon MS, Kendall RA. The parallel implementation of a full configuration interaction program Journal of Chemical Physics. 119: 47-59. DOI: 10.1063/1.1575193  0.671
2003 Adamovic I, Freitag MA, Gordon MS. Density functional theory based effective fragment potential method Journal of Chemical Physics. 118: 6725-6732. DOI: 10.1063/1.1559912  0.814
2003 Pak MV, Gordon MS. Potential energy surfaces for the Al+O2 reaction Journal of Chemical Physics. 118: 4471-4476. DOI: 10.1063/1.1542873  0.686
2003 Pak MV, Gordon MS. Hyperfine coupling tensors for multi-configurational quasi-degenerate perturbation theory Journal of Chemical Physics. 118: 40-45. DOI: 10.1063/1.1525810  0.713
2003 Alexeev Y, Gordon MS. Theoretical Study of the Bis-Silylation Reaction of Ethylene Catalyzed by Titanium Dichloride Organometallics. 22: 4111-4117. DOI: 10.1021/Om0303350  0.727
2003 Chung G, Gordon MS. MCSCF study of multiple bonding between Ti and the main-group elements C, Si, N, and P Organometallics. 22: 42-46. DOI: 10.1021/Om020470X  0.338
2003 Netzloff HM, Gordon MS, Christe K, Wilson WW, Vij A, Vij V, Boatz JA. On the existence of FN5, a theoretical and experimental study Journal of Physical Chemistry A. 107: 6638-6647. DOI: 10.1021/Jp030157O  0.805
2003 Lu WC, Wang CZ, Nguyen V, Schmidt MW, Gordon MS, Ho KM. Structures and Fragmentations of Small Silicon Oxide Clusters by ab Initio Calculations The Journal of Physical Chemistry A. 107: 6936-6943. DOI: 10.1021/Jp027860H  0.376
2003 Aikens CM, Gordon MS. Electronic Structure and Magnetic Properties of Y2Ti(μ-X)2TiY2 (X, Y: H, F, Cl, Br) Isomers. Cheminform. 34. DOI: 10.1021/Jp021537X  0.645
2003 Aikens CM, Gordon MS. Electronic structure and magnetic properties of Y2Ti(μ-X)2TiY2 (X, Y=H, F, Cl, Br) isomers Journal of Physical Chemistry A. 107: 104-114. DOI: 10.1021/jp021537x  0.498
2003 Varganov SA, Olson RM, Gordon MS, Mills G, Metiu H. Reply to a comment: Oxygen adsorption on Au clusters by W.T. Wallace, A.J. Leavitt, and R.J. Whetten Chemical Physics Letters. 368: 778-779. DOI: 10.1016/S0009-2614(02)01962-0  0.746
2003 Aikens CM, Webb SP, Bell RL, Fletcher GD, Schmidt MW, Gordon MS. A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions Theoretical Chemistry Accounts. 110: 233-253. DOI: 10.1007/S00214-003-0453-3  0.744
2003 Jung Y, Akinaga Y, Jordan KD, Gordon MS. An ab initio study of the structure of two-, three- and five-dimersilicon clusters: An approach to the Si(100) surface Theoretical Chemistry Accounts. 109: 268-273. DOI: 10.1007/S00214-002-0420-4  0.531
2002 Choi CH, Liu DJ, Evans JW, Gordon MS. Passive and active oxidation of Si(100) by atomic oxygen: a theoretical study of possible reaction mechanisms. Journal of the American Chemical Society. 124: 8730-40. PMID 12121118 DOI: 10.1021/Ja012454H  0.34
2002 Glezakou VA, Boatz JA, Gordon MS. Structure and thermodynamics of carbon and carbon/silicon precursors to nanostructures. Journal of the American Chemical Society. 124: 6144-52. PMID 12022849 DOI: 10.1021/Ja012301U  0.628
2002 Bandyopadhyay P, Gordon MS, Mennucci B, Tomasi J. An integrated effective fragment-polarizable continuum approach to solvation: Theory and application to glycine Journal of Chemical Physics. 116: 5023-5032. DOI: 10.1063/1.1433503  0.65
2002 Tejerina B, Gordon MS. Insertion Mechanism of N2and O2into Tn(n= 8, 10, 12)-Silsesquioxane Framework The Journal of Physical Chemistry B. 106: 11764-11770. DOI: 10.1021/Jp021490F  0.365
2002 Kudo T, Gordon MS. Exploring the Mechanism for the Synthesis of Silsesquioxanes. 3. The Effect of Substituents and Water The Journal of Physical Chemistry A. 106: 11347-11353. DOI: 10.1021/Jp0214108  0.335
2002 Freitag MA, Gordon MS. On the electronic structure of bis(η5-cyclopentadienyl) titanium Journal of Physical Chemistry A. 106: 7921-7926. DOI: 10.1021/Jp0210226  0.751
2002 Alexeev Y, Kendall RA, Gordon MS. The distributed data SCF Computer Physics Communications. 143: 69-82. DOI: 10.1016/S0010-4655(01)00439-8  0.658
2002 Varganov SA, Avramov PV, Ovchinnikov SG, Gordon MS. A study of the isomers of C36 fullerence using single and multiference MP2 perturbation theory Chemical Physics Letters. 362: 380-386. DOI: 10.1016/S0009-2614(02)01117-X  0.692
2002 Mills G, Gordon MS, Metiu H. The adsorption of molecular oxygen on neutral and negative Aun clusters (n=2–5) Chemical Physics Letters. 359: 493-499. DOI: 10.1016/S0009-2614(02)00746-7  0.3
2002 Fletcher GD, Gordon MS, Bell RS. Gradient of the ZAPT2 energy Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 107: 57-70. DOI: 10.1007/S00214-001-0304-Z  0.345
2001 Showalter BM, Datta A, Chowdhury PK, Park J, Bandyopadhyay P, Choudhury PK, Kesavan S, Zeng Y, Kraus GA, Gordon MS, Toscano JP, Petrich JW. Identification of a vibrational frequency corresponding to H-atom translocation in hypericin. Photochemistry and Photobiology. 74: 157-63. PMID 11547549 DOI: 10.1562/0031-8655(2001)074<0157:Ioavfc>2.0.Co;2  0.697
2001 Sølling TI, Smith DM, Radom L, Freitag MA, Gordon MS. Towards multireference equivalents of the G2 and G3 methods Journal of Chemical Physics. 115: 8758-8772. DOI: 10.1063/1.1411998  0.73
2001 Fedorov DG, Gordon MS, Song Y, Ng CY. Theoretical study of spin-orbit coupling constants for O2+ (A2Π3/2, 1/2u, V+=0-17 and a4Π5/2, 3/2, 1/2,-1/2u, V+=0-25) Journal of Chemical Physics. 115: 7393-7400. DOI: 10.1063/1.1402170  0.349
2001 Rintelman JM, Gordon MS. Structure and energetics of the silicon carbide clusters SiC3 and Si2C2 Journal of Chemical Physics. 115: 1795-1803. DOI: 10.1063/1.1380714  0.795
2001 Yoshikawa A, Gordon MS, Sidorkin VF, Pestunovich VA. Proton Affinities of the Silatranes and Their Analogues Organometallics. 20: 927-931. DOI: 10.1021/Om000875M  0.325
2001 Kudo T, Gordon MS. Structures and Stabilities of Titanium Silsesquioxanes The Journal of Physical Chemistry A. 105: 11276-11284. DOI: 10.1021/Jp0124140  0.313
2001 Koseki S, Fedorov DG, Schmidt MW, Gordon MS. Spin−Orbit Splittings in the Third-Row Transition Elements:  Comparison of Effective Nuclear Charge and Full Breit−Pauli Calculations The Journal of Physical Chemistry A. 105: 8262-8268. DOI: 10.1021/Jp011677R  0.411
2001 Datta A, Bandyopadhyay P, Wen J, Petrich JW, Gordon MS. Coupling of large-amplitude side chain motions to the excited-state H-atom transfer of perylene quinones: Application of theory and experiment to calphostin C Journal of Physical Chemistry A. 105: 1057-1060. DOI: 10.1021/Jp0035941  0.729
2001 Jung Y, Choi CH, Gordon MS. Adsorption of Water on the Si(100) Surface:  An Ab Initio and QM/MM Cluster Study† The Journal of Physical Chemistry B. 105: 4039-4044. DOI: 10.1021/Jp003434P  0.546
2001 Gordon MS, Freitag MA, Bandyopadhyay P, Jensen JH, Kairys V, Stevens WJ. The Effective Fragment Potential Method:  A QM-Based MM Approach to Modeling Environmental Effects in Chemistry The Journal of Physical Chemistry A. 105: 293-307. DOI: 10.1021/Jp002747H  0.642
2001 Pak MV, Gordon MS. The potential energy surfaces for AlO2 using multi-reference wave functions Chemical Physics Letters. 344: 236-240. DOI: 10.1016/S0009-2614(01)00692-3  0.731
2000 Bandyopadhyay P, Gordon MS. A combined discrete/continuum solvation model: Application to glycine The Journal of Chemical Physics. 113: 1104-1109. DOI: 10.1063/1.481889  0.58
2000 Yagi K, Taketsugu T, Hirao K, Gordon MS. Direct vibrational self-consistent field method: Applications to H2O and H2CO The Journal of Chemical Physics. 113: 1005-1017. DOI: 10.1063/1.481881  0.39
2000 Glaesemann KR, Gordon MS. Auxiliary basis sets for grid-free density functional theory The Journal of Chemical Physics. 112: 10738-10745. DOI: 10.1063/1.481763  0.798
2000 Moc J, Fedorov DG, Gordon MS. A theoretical study of the reaction of Ti+ with ethane The Journal of Chemical Physics. 112: 10247-10258. DOI: 10.1063/1.481666  0.421
2000 Freitag MA, Gordon MS, Jensen JH, Stevens WJ. Evaluation of charge penetration between distributed multipolar expansions Journal of Chemical Physics. 112: 7300-7306. DOI: 10.1063/1.481370  0.777
2000 Fedorov DG, Gordon MS. A study of the relative importance of one and two-electron contributions to spin–orbit coupling The Journal of Chemical Physics. 112: 5611-5623. DOI: 10.1063/1.481136  0.339
2000 Shoemaker J, Burggraf LW, Gordon MS. Anab initiocluster study of the structure of the Si(001) surface The Journal of Chemical Physics. 112: 2994-3005. DOI: 10.1063/1.480930  0.667
2000 Day PN, Pachter R, Gordon MS, Merrill GN. A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing The Journal of Chemical Physics. 112: 2063-2073. DOI: 10.1063/1.480775  0.406
2000 Gordon MS, Shoemaker JR, Burggraf LW. Response to “Comment on ‘Anab initiocluster study of the structure of the Si(001) surface’ ” [J. Chem. Phys.113, 9353 (2000)] The Journal of Chemical Physics. 113: 9355-9356. DOI: 10.1063/1.1320059  0.637
2000 Pak MV, Gordon MS. Full configuration interaction and multiconfigurational spin density in boron and carbon atoms Journal of Chemical Physics. 113: 4238-4241. DOI: 10.1063/1.1288377  0.689
2000 Kudo T, Gordon MS. Theoretical Studies of the Mechanism for the Synthesis of Silsesquioxanes. 2. Cyclosiloxanes (D3andD4) The Journal of Physical Chemistry A. 104: 4058-4063. DOI: 10.1021/Jp993643D  0.366
2000 Fedorov DG, Gordon MS. A Theoretical Study of the Reaction Paths for Cobalt Cation + Propane The Journal of Physical Chemistry A. 104: 2253-2260. DOI: 10.1021/Jp9932766  0.39
2000 Chung G, Pak MV, Reed DR, Kass SR, Gordon MS. Theoretical study of oxocyclohexadienylidene isomers: Electronic structures and molecular properties Journal of Physical Chemistry A. 104: 11822-11828. DOI: 10.1021/Jp003653A  0.714
2000 Chung G, Schmidt MW, Gordon MS. An Ab Initio Study of Potential Energy Surfaces for N8Isomers The Journal of Physical Chemistry A. 104: 5647-5650. DOI: 10.1021/Jp0004361  0.429
2000 Gordon MS, Jensen JH. Perspective on "The physical nature of the chemical bond" Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 248-251. DOI: 10.1007/s002149900034  0.427
2000 Gordon MS, Jensen JH. Perspective on “The physical nature of the chemical bond” Theoretical Chemistry Accounts. 103: 248-251. DOI: 10.1007/978-3-662-10421-7_25  0.538
1999 Bode BM, Gordon MS. Fast computation of analytical second derivatives with effective core potentials: Application to Si8C12, Ge8C12, and Sn8C12 The Journal of Chemical Physics. 111: 8778-8784. DOI: 10.1063/1.480225  0.358
1999 Fedorov DG, Evans M, Song Y, Gordon MS, Ng CY. An experimental and theoretical study of the spin–orbit interaction for CO+(A 2Π3/2,1/2, v+=0–41) and O2+(X 2Π3/2,1/2g, v+=0–38) The Journal of Chemical Physics. 111: 6413-6421. DOI: 10.1063/1.479941  0.306
1999 Glaesemann KR, Gordon MS. Evaluation of gradient corrections in grid-free density functional theory Journal of Chemical Physics. 110: 6580-6582. DOI: 10.1063/1.478559  0.791
1999 Merrill GN, Gordon MS. On the question of empirical corrections in ab initio model chemistries The Journal of Chemical Physics. 110: 6154-6157. DOI: 10.1063/1.478521  0.301
1999 Gordon MS, Schmidt MW, Chaban GM, Glaesemann KR, Stevens WJ, Gonzalez C. A natural orbital diagnostic for multiconfigurational character in correlated wave functions The Journal of Chemical Physics. 110: 4199-4207. DOI: 10.1063/1.478301  0.772
1999 Glaesemann KR, Gordon MS, Nakano H. A study of FeCO + with correlated wavefunctions Physical Chemistry Chemical Physics. 1: 967-975. DOI: 10.1039/A808518H  0.806
1999 Tan H, Yoshikawa A, Gordon MS, Espenson JH. Experimental and Theoretical Study of Oxygen Insertion into Trialkylsilanes by Methyltrioxorhenium Catalyst Organometallics. 18: 4753-4757. DOI: 10.1021/Om990579D  0.304
1999 Chung G, Gordon MS. Theoretical Study of Addition Reactions of SiX2to Acetylene (X = H, CH3, t-Bu, Cl, F) Organometallics. 18: 4881-4883. DOI: 10.1021/Om990319W  0.318
1999 Petersen CP, Gordon MS. Solvation of Sodium Chloride:  An Effective Fragment Study of NaCl(H2O)n The Journal of Physical Chemistry A. 103: 4162-4166. DOI: 10.1021/Jp984806L  0.303
1999 Chaban GM, Gordon MS. The Ground and Excited State Hydrogen Transfer Potential Energy Surface in 7-Azaindole The Journal of Physical Chemistry A. 103: 185-189. DOI: 10.1021/Jp9837838  0.345
1999 Webb SP, Gordon MS. Solvation of the Menshutkin Reaction:  A Rigorous Test of the Effective Fragment Method Journal of Physical Chemistry A. 103: 1265-1273. DOI: 10.1021/Jp983781N  0.683
1999 Shoemaker JR, Gordon MS. SIMOMM:  An Integrated Molecular Orbital/Molecular Mechanics Optimization Scheme for Surfaces The Journal of Physical Chemistry A. 103: 3245-3251. DOI: 10.1021/Jp982600E  0.347
1999 Webb SP, Gordon MS. Intermolecular Self-Interactions of the Titanium Tetrahalides TiX4 (X = F, Cl, Br) Journal of the American Chemical Society. 121: 2552-2560. DOI: 10.1021/Ja983339I  0.7
1999 Bode BM, Gordon MS. The catalyzed hydrosilation reaction: Substituent effects Theoretical Chemistry Accounts. 102: 366-376. DOI: 10.1007/S002140050508  0.31
1998 Bode BM, Gordon MS. MacMolPlt: A graphical user interface for GAMESS Journal of Molecular Graphics and Modelling. 16: 133-138. PMID 10434252 DOI: 10.1016/S1093-3263(99)00002-9  0.342
1998 Takata T, Taketsugu T, Hirao K, Gordon MS. Ab initio potential energy surface by modified Shepard interpolation: Application to the CH3+H2→CH4+H reaction The Journal of Chemical Physics. 109: 4281-4289. DOI: 10.1063/1.477032  0.364
1998 Webb SP, Gordon MS. The effect of spin-orbit coupling on the magnetic properties of H 2 Ti(μ–H) 2 TiH 2 The Journal of Chemical Physics. 109: 919-927. DOI: 10.1063/1.476633  0.664
1998 Glaesemann KR, Gordon MS. Investigation of a grid-free density functional theory (DFT) approach The Journal of Chemical Physics. 108: 9959-9969. DOI: 10.1063/1.476494  0.803
1998 Gordon MS, Glezakou V, Yarkony DR. Systematic Location of Intersecting Seams of Conical Intersection in Triatomic Molecules: The 1 2A′–2 2A′ Conical Intersections in BH2 Journal of Chemical Physics. 108: 5657-5659. DOI: 10.1063/1.476318  0.627
1998 Jensen JH, Gordon MS. An approximate formula for the intermolecular Pauli repulsion between closed shell molecules. II. Application to the effective fragment potential method The Journal of Chemical Physics. 108: 4772-4782. DOI: 10.1063/1.475888  0.579
1998 Rusho JA, Gordon MS, Damrauer NH, Damrauer R. Computational Study Of The Proton-Transfer Chemistry Of The Silaacetylide Anion Organometallics. 17: 3401-3404. DOI: 10.1021/Om9801103  0.319
1998 Jacob J, Espenson JH, Jensen JH, Gordon MS. 1,3-Transposition of Allylic Alcohols Catalyzed by Methyltrioxorhenium Organometallics. 17: 1835-1840. DOI: 10.1021/Om971115N  0.465
1998 Koseki S, Schmidt MW, Gordon MS. Effective Nuclear Charges for the First- through Third-Row Transition Metal Elements in Spin−Orbit Calculations The Journal of Physical Chemistry A. 102: 10430-10435. DOI: 10.1021/Jp983453N  0.353
1998 Kudo T, Gordon MS. Ab Initio Molecular Orbital Study of TiH2O and TiH3OH Journal of Physical Chemistry A. 102: 6967-6972. DOI: 10.1021/Jp9818176  0.386
1998 Raaii F, Gordon MS. Potential Energy Surfaces for the Bis-Silylation of Ethylene The Journal of Physical Chemistry A. 102: 4666-4668. DOI: 10.1021/Jp980751B  0.41
1998 Petrich JW, Gordon MS, Cagle M. Structure and energetics of ground-state hypericin: Comparison of experiment and theory Journal of Physical Chemistry A. 102: 1647-1651. DOI: 10.1021/Jp973442E  0.582
1998 Merrill GN, Gordon MS. Study of Small Water Clusters Using the Effective Fragment Potential Model The Journal of Physical Chemistry A. 102: 2650-2657. DOI: 10.1021/Jp9733633  0.319
1998 Kudo T, Gordon MS. Theoretical Studies of the Mechanism for the Synthesis of Silsesquioxanes. 1. Hydrolysis and Initial Condensation Journal of the American Chemical Society. 120: 11432-11438. DOI: 10.1021/Ja980943K  0.333
1998 Webb SP, Gordon MS. Molecular Electronic Structure and Energetics of the Isomers of Ti2H6 . 120: 3846-3857. DOI: 10.1021/Ja973195S  0.696
1998 Bode BM, Day PN, Gordon MS. The catalyzed hydrosilation reaction Journal of the American Chemical Society. 120: 1552-1555. DOI: 10.1021/Ja9730728  0.357
1998 Rusho JA, Gordon MS, Damrauer NH, Damrauer R. A computational study of the proton-transfer chemistry of the silaformyl anion Journal of the American Chemical Society. 120: 2124-2130. DOI: 10.1021/Ja9722077  0.324
1997 Taketsugu T, Gordon MS. An ab initio study of the reaction mechanism of Co++NH3 The Journal of Chemical Physics. 106: 8504-8515. DOI: 10.1063/1.474058  0.39
1997 Maierle CS, Schatz GC, Gordon MS, McCabe P, Connor JNL. Coupled potential-energy surfaces and quantum reactive scattering for the Cl(2P)+HCl→ClH+Cl(2P) reaction Journal of the Chemical Society, Faraday Transactions. 93: 709-720. DOI: 10.1039/A606570H  0.374
1997 Rioux F, Schmidt MW, Gordon MS. Molecular Structures for Azatitanatranes Organometallics. 16: 158-162. DOI: 10.1021/Om960567H  0.311
1997 Glezakou V, Gordon MS. Structure, Bonding, and Heats of Formation of Silatitanacyclobutanes The Journal of Physical Chemistry A. 101: 8714-8719. DOI: 10.1021/Jp971653D  0.334
1997 Chaban G, Gordon MS, Yarkony DR. The reactions Al(2P) + H2 → AlH2(12A′, 22A′) → AlH2(X2A1) or AlH(X1 Σ+) + H: Unusual conical intersections and possible nonadiabatic recrossing Journal of Physical Chemistry A. 101: 7953-7959. DOI: 10.1021/Jp971612H  0.548
1997 Chaban G, Gordon MS, Nguyen KA. Potential Energy Surfaces for Dissociation Reactions of High-Energy Isomers of N2O2 The Journal of Physical Chemistry A. 101: 4283-4289. DOI: 10.1021/Jp970656N  0.357
1997 Gordon MS, Barton TJ, Nakano H. Ring opening of silacyclobutane Journal of the American Chemical Society. 119: 11966-11973. DOI: 10.1021/Ja9715354  0.357
1997 Chaban G, Gordon MS. The structure and stability of van der Waals complexes of Al with H2 Chemical Physics Letters. 278: 195-201. DOI: 10.1016/S0009-2614(97)00940-8  0.309
1997 Chaban G, Schmidt MW, Gordon MS. Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97: 88-95. DOI: 10.1007/S002140050241  0.325
1996 Jensen J, Gordon M. An approximate formula for the intermolecular Pauli repulsion between closed shell molecules Molecular Physics. 89: 1313-1325. DOI: 10.1080/002689796173200  0.538
1996 Chen W, Gordon MS. The effective fragment model for solvation: Internal rotation in formamide The Journal of Chemical Physics. 105: 11081-11090. DOI: 10.1063/1.472909  0.336
1996 Day PN, Jensen JH, Gordon MS, Webb SP, Stevens WJ, Krauss M, Garmer D, Basch H, Cohen D. An effective fragment method for modeling solvent effects in quantum mechanical calculations The Journal of Chemical Physics. 105: 1968–1986. DOI: 10.1063/1.472045  0.746
1996 Matsunaga N, Koseki S, Gordon MS. Relativistic potential energy surfaces of XH2 (X=C, Si, Ge, Sn, and Pb) molecules: Coupling of 1A1 and 3B1 states The Journal of Chemical Physics. 104: 7988-7996. DOI: 10.1063/1.471515  0.689
1996 Hack MD, Maclagan RGAR, Scuseria GE, Gordon MS. An ab initio study of TiC: A comparison of different levels of theory including density functional methods The Journal of Chemical Physics. 104: 6628-6630. DOI: 10.1063/1.471381  0.377
1996 Moc J, Nguyen KA, Gordon MS. Isomers on the Si2CH4+ Potential Energy Surface Organometallics. 15: 5391-5398. DOI: 10.1021/Om9607309  0.35
1996 Boatz JA, Gordon MS. Bond-Stretch Isomerism in Tetrasilabicyclo[1.1.0]butane Derivatives Organometallics. 15: 2118-2124. DOI: 10.1021/Om9508501  0.352
1996 Allison TC, Lynch GC, Truhlar DG, Gordon MS. An Improved Potential Energy Surface for the H2Cl System and Its Use for Calculations of Rate Coefficients and Kinetic Isotope Effects The Journal of Physical Chemistry. 100: 13575-13587. DOI: 10.1021/Jp960781J  0.389
1996 Chen W, Gordon MS. Energy Decomposition Analyses for Many-Body Interaction and Applications to Water Complexes The Journal of Physical Chemistry. 100: 14316-14328. DOI: 10.1021/Jp960694R  0.328
1996 Gordon MS, Chaban G, Taketsugu T. Interfacing Electronic Structure Theory with Dynamics The Journal of Physical Chemistry. 100: 11512-11525. DOI: 10.1021/Jp953371O  0.4
1996 Gordon MS. Hydrogen Transfer in 7-Azaindole The Journal of Physical Chemistry. 100: 3974-3979. DOI: 10.1021/Jp952851C  0.364
1996 Jenks WS, Matsunaga N, Gordon M. Effects of Conjugation and Aromaticity on the Sulfoxide Bond1 The Journal of Organic Chemistry. 61: 1275-1283. DOI: 10.1021/Jo951504W  0.688
1996 Gordon MS, Gano DR, Curtiss E. Potential Energy Surfaces for Proton Abstractions from Acetic Acid Journal of the American Chemical Society. 118: 11592-11598. DOI: 10.1021/Ja9538546  0.367
1996 Gordon MS, Jensen JH. Understanding the Hydrogen Bond Using Quantum Chemistry Accounts of Chemical Research. 29: 536-543. DOI: 10.1021/Ar9600594  0.494
1996 Gordon MS, Cundari TR. Effective core potential studies of transition metal bonding, structure and reactivity Coordination Chemistry Reviews. 147: 87-115. DOI: 10.1016/0010-8545(95)01133-1  0.522
1996 Allison TC, Mielke SL, Schwenke DW, Lynch GG, Gordon MS, Truhlar DG. Die photochemische Bildung des Chlorwasserstoffs - Dynamics of Cl + H2 ⇌ HCl + H on a new potential energy surface: The photosynthesis of hydrogen chloride revisited 100 years after Max Bodenstein Springer Series in Chemical Physics. 61: 111-124. DOI: 10.1007/978-3-642-80299-7_8  0.358
1996 Kudo T, Hashimoto F, Gordon MS. Ab initio study of cyclic siloxanes (H2SiO)n:n = 3, 4, 5 Journal of Computational Chemistry. 17: 1163-1170. DOI: 10.1002/(Sici)1096-987X(19960715)17:9<1163::Aid-Jcc9>3.0.Co;2-Q  0.322
1995 Chaban G, Yarkony DR, Gordon MS. On the structure and stability of geometrical isomers of N3F The Journal of Chemical Physics. 103: 7983-7989. DOI: 10.1063/1.470216  0.551
1995 Kudo T, Gordon MS. Molecular and electronic structure of TiH2 Journal of Chemical Physics. 102: 6806-6811. DOI: 10.1063/1.469152  0.351
1995 Becerra R, Frey HM, Mason BP, Walsh R, Gordon MS. Prototype Si - H insertion reaction of silylene with silane. Absolute rate constants, temperature dependence, RRKM modelling and the potential-energy surface Journal of the Chemical Society, Faraday Transactions. 91: 2723-2732. DOI: 10.1039/Ft9959102723  0.339
1995 Kraus GA, Li J, Gordon MS, Jensen JH. Direct Total Syntheses of Frenolicin B and Kalafungin via Highly Regioselective Diels-Alder Reactions The Journal of Organic Chemistry. 60: 1154-1159. DOI: 10.1021/Jo00110A017  0.482
1995 Barton TJ, Lin J, Ijadi-Maghsoodi S, Power MD, Zhang X, Ma Z, Shimizu H, Gordon MS. Thermally-Induced 1,2-Shifts To Convert Olefins to Carbenes: Does Silicon Do It? If So, Why Not Carbon? Journal of the American Chemical Society. 117: 11695-11703. DOI: 10.1021/Ja00152A010  0.302
1995 Jensen JH, Gordon MS. On the Number of Water Molecules Necessary To Stabilize the Glycine Zwitterion Journal of the American Chemical Society. 117: 8159-8170. DOI: 10.1021/Ja00136A013  0.523
1995 Schmidt MW, Windus TL, Gordon MS. Structural trends in silicon atranes Journal of the American Chemical Society. 117: 7480-7486. DOI: 10.1021/Ja00133A020  0.328
1995 Webb SP, Gordon MS. The Dimerization of TiH4 Journal of the American Chemical Society. 117: 7195-7201. DOI: 10.1021/Ja00132A020  0.693
1995 Nguyen KA, Gordon MS. Isomerization Of Bicyclo[1.1.0]butane to Butadiene Journal of the American Chemical Society. 117: 3835-3847. DOI: 10.1021/Ja00118A020  0.313
1995 Matsunaga N, Gordon MS. A Theoretical Study Of Nh4- And Ph4- The Journal of Physical Chemistry. 99: 12773-12780. DOI: 10.1021/J100034A014  0.615
1995 Koseki S, Gordon MS, Schmidt MW, Matsunaga N. Main Group Effective Nuclear Charges for Spin-Orbit Calculations The Journal of Physical Chemistry. 99: 12764-12772. DOI: 10.1021/J100034A013  0.649
1995 Jensen JH, Gordon MS. Ab Initio Localized Charge Distributions: Theory and a Detailed Analysis of the Water Dimer-Hydrogen Bond The Journal of Physical Chemistry. 99: 8091-8107. DOI: 10.1021/J100020A037  0.58
1995 Gordon MS, Pederson LA, Bakhtiar R, Jacobson DB. Ab Initio Molecular Orbital Investigation of the Unimolecular Decomposition of CH3SiH2+ The Journal of Physical Chemistry. 99: 148-153. DOI: 10.1021/J100001A026  0.313
1995 Gordon MS, Day PN. The uncatalyzed hydrosilation reaction Theoretical Chemistry Accounts. 91: 83-90. DOI: 10.1007/Bf01113864  0.36
1994 Jensen JH, Morokuma K, Gordon MS. Pathways for H2 elimination from ethylene: A theoretical study The Journal of Chemical Physics. 100: 1981-1987. DOI: 10.1063/1.466550  0.564
1994 Kraus GA, Li J, Gordon M, Jensen JH. Regiocontrol by Remote Substituents. A Direct Total Synthesis of Racemic Hongconin The Journal of Organic Chemistry. 59: 2219-2222. DOI: 10.1021/Jo00087A044  0.468
1994 Windus TL, Schmidt MW, Gordon MS. Theoretical investigation of azaphosphatrane bases Journal of the American Chemical Society. 116: 11449-11455. DOI: 10.1021/Ja00104A026  0.308
1994 Matsunaga N, Gordon MS. Stabilities and Energetics of Inorganic Benzene Isomers: Prismanes Journal of the American Chemical Society. 116: 11407-11419. DOI: 10.1021/Ja00104A021  0.68
1994 Nguyen KA, Gordon MS, Boatz JA. The Inversion of Bicyclobutane and Bicyclodiazoxane Journal of the American Chemical Society. 116: 9241-9249. DOI: 10.1021/Ja00099A047  0.371
1994 Windus TL, Gordon MS, Davis LP, Burggraf LW. Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions: SiH5-nXn- (X = F, Cl) Journal of the American Chemical Society. 116: 3568-3579. DOI: 10.1021/Ja00087A050  0.64
1994 Nguyen KA, Gordon MS, Montgomery JAJ, Michels HH. Structures, Bonding, and Energetics of N2O2 Isomers The Journal of Physical Chemistry. 98: 10072-10078. DOI: 10.1021/J100091A021  0.337
1994 Nguyen KA, Gordon MS, Raghavachari K. Mechanisms and Energetics of the Reaction of Si+ with CH3-SiH3 The Journal of Physical Chemistry. 98: 6704-6713. DOI: 10.1021/J100078A010  0.455
1994 Cundari TR, Gordon MS. The electronic structure of transition metal disilene complexes Journal of Molecular Structure: Theochem. 313: 47-54. DOI: 10.1016/0166-1280(94)85029-1  0.475
1993 Nguyen KA, Gordon MS, Montgomery JA, Michels HH, Yarkony DR. Theoretical studies of spin‐forbidden radiationless decay in polyatomic systems. II. Radiationless decay of a‐N2O2 Journal of Chemical Physics. 98: 3845-3849. DOI: 10.1063/1.464013  0.538
1993 Gordon MS, Schmidt MW. Does methane invert through square planar? Journal of the American Chemical Society. 115: 7486-7492. DOI: 10.1021/Ja00069A056  0.396
1993 Kraus GA, Li J, Gordon MS, Jensen JH. Regiocontrol by remote substituents. An enantioselective total synthesis of frenolicin B via a highly regioselective Diels-Alder reaction Journal of the American Chemical Society. 115: 5859-5860. DOI: 10.1021/Ja00066A078  0.509
1993 Gordon MS, Xie Y, Yamaguchi Y, Grev RS, Schaefer HF. Insertion reactions of monovalent silicon: a nonvanishing barrier for the silylidyne plus hydrogen reaction SiH + H2 Journal of the American Chemical Society. 115: 1503-1507. DOI: 10.1021/Ja00057A041  0.314
1993 Musaev DG, Morokuma K, Koga N, Nguyen KA, Gordon MS, Cundari TR. Ab initio study of the molecular and electronic structure of CoCH2+ and of the reaction mechanism of methylenecobalt(1+) + hydrogen The Journal of Physical Chemistry. 97: 11435-11444. DOI: 10.1021/J100146A016  0.547
1993 Gordon MS, Carroll MT, Davis LP, Burggraf LW. Theoretical studies of hypervalent silicic acid compounds Computational Materials Science. 1: 161-168. DOI: 10.1016/0927-0256(93)90007-A  0.635
1993 Vincent MA, Connor JNL, Gordon MS, Schatz GC. Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl2 systems Chemical Physics Letters. 203: 415-422. DOI: 10.1016/0009-2614(93)85591-B  0.389
1993 Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA. General atomic and molecular electronic structure system Journal of Computational Chemistry. 14: 1347-1363. DOI: 10.1002/Jcc.540141112  0.791
1993 Hoppe ML, Laine RM, Kampf J, Gordon MS, Burggraf LW. Ba[Si(OCH2CH2O)3], a Hexaalkoxysilicate Synthesized from SiO2 Angewandte Chemie International Edition in English. 32: 287-289. DOI: 10.1002/Anie.199302871  0.613
1993 Hopp ML, Laine RM, Kampf J, Gordon MS, Burggraf LW. BaSi(OCH2CH2O)3l, ein aus Siliciumdioxid synthetisiertes Hexaalkoxysilicat Angewandte Chemie. 105: 283-285. DOI: 10.1002/Ange.19931050225  0.588
1992 Cundari TR, Gordon MS. Strategies for designing a high-valent transition-metal silylidene complex Organometallics. 11: 3122-3129. DOI: 10.1021/Om00045A030  0.427
1992 Cundari TR, Gordon MS. Theoretical investigations of olefin metathesis catalysts Organometallics. 11: 55-63. DOI: 10.1021/Om00037A017  0.454
1992 Windus TL, Gordon MS. .pi.-Bond strengths of H2X:YH2: X = Ge, Sn; Y = C, Si, Ge, Sn Journal of the American Chemical Society. 114: 9559-9568. DOI: 10.1021/Ja00050A040  0.304
1992 Cundari TR, Gordon MS. High-valent transition-metal alkylidene complexes: effect of ligand and substituent modification Journal of the American Chemical Society. 114: 539-548. DOI: 10.1021/Ja00028A022  0.436
1992 Koseki S, Schmidt MW, Gordon MS. MCSCF/6-31G(d,p) calculations of one-electron spin-orbit coupling constants in diatomic molecules The Journal of Physical Chemistry. 96: 10768-10772. DOI: 10.1021/J100205A033  0.36
1992 Jensen JH, Baldridge KK, Gordon MS. Uncatalyzed peptide bond formation in the gas phase The Journal of Physical Chemistry. 96: 8340-8351. DOI: 10.1021/J100200A025  0.678
1992 Cundari TR, Gordon MS. Nature of the transition metal-silicon double bond The Journal of Physical Chemistry. 96: 631-636. DOI: 10.1021/J100181A023  0.458
1992 Carroll MT, Gordon MS, Windus TL. Hypercoordination in Group IV MH5 and MH5- systems Inorganic Chemistry. 31: 825-829. DOI: 10.1021/Ic00031A026  0.365
1992 Koseki S, Gordon MS, Schmidt MW. Theoretical investigation of the dissociation of bridged disilyne Chemical Physics Letters. 200: 303-310. DOI: 10.1016/0009-2614(92)80015-4  0.392
1992 Matsunaga N, Cundari TR, Schmidt MW, Gordon MS. A comparative study of the bonding in heteroatom analogues of benzene Theoretica Chimica Acta. 83: 57-68. DOI: 10.1007/Bf01113243  0.727
1992 Windus TL, Gordon MS. A detailed analysis of pseudorotation in PH4F Theoretica Chimica Acta. 83: 21-30. DOI: 10.1007/Bf01113241  0.314
1992 Davis LP, Burggraf LW, Gordon MS. Novel pentacoordinated bridged silicon anions International Journal of Quantum Chemistry. 44: 691-698. DOI: 10.1002/Qua.560440503  0.633
1991 Koizumi H, Schatz GC, Gordon MS. An analytical representation of the lowest potential energy surface for the reaction O(3P)+HCl (X 1Σ+)→OH(X 2Π)+Cl(2P) Journal of Chemical Physics. 95: 6421-6428. DOI: 10.1063/1.461562  0.311
1991 Gordon MS, Carroll MT, Jensen JH, Davis LP, Burggraf LW, Guidry RM. Nature of the silicon-nitrogen bond in silatranes Organometallics. 10: 2657-2660. DOI: 10.1021/Om00054A028  0.689
1991 Nguyen KA, Carroll MT, Gordon MS. Structures and bonding of Group IVA sulfur and oxygen propellane derivatives Journal of the American Chemical Society. 113: 7924-7929. DOI: 10.1021/Ja00021A016  0.332
1991 Jensen JH, Gordon MS. Conformational potential energy surface of glycine: a theoretical study Journal of the American Chemical Society. 113: 7917-7924. DOI: 10.1021/Ja00021A015  0.523
1991 Gano DR, Gordon MS, Boatz JA. Ab initio study of some methylene and silylene insertion reactions Journal of the American Chemical Society. 113: 6711-6718. DOI: 10.1021/Ja00018A001  0.325
1991 Schmidt MW, Nguyen KA, Gordon MS, Montgomery JA. Systematic survey of cyclic silicon-oxygen compounds Journal of the American Chemical Society. 113: 5998-6001. DOI: 10.1021/Ja00016A011  0.321
1991 Cundari TR, Gordon MS. Principal resonance contributors to high-valent, transition-metal alkylidene complexes Journal of the American Chemical Society. 113: 5231-5243. DOI: 10.1021/Ja00014A015  0.429
1991 Windus TL, Gordon MS, Burggraf LW, Davis LP. A new twist on pseudorotation Journal of the American Chemical Society. 113: 4356-4357. DOI: 10.1021/Ja00011A063  0.58
1991 Nguyen KA, Gordon MS, Truhlar DG. Effect of hydration and dimerization of the formamidine rearrangement Journal of the American Chemical Society. 113: 1596-1600. DOI: 10.1021/Ja00005A023  0.37
1991 Gordon MS, Nguyen KA, Carroll MT. The structure and bonding in group IV [1.1.1]Propellanes Polyhedron. 10: 1247-1264. DOI: 10.1016/S0277-5387(00)86102-1  0.381
1991 Jensen JH, Gordon MS. Splicing I: using mixed basis sets in AB Initio calculations Journal of Computational Chemistry. 12: 421-426. DOI: 10.1002/Jcc.540120403  0.552
1990 Stewart JJP, Gordon MS. AB INITIO AND SEMI-EMPIRICAL, CALCULATIONS ON THE OXYHALIDES OF SILICON Phosphorus, Sulfur, and Silicon and the Related Elements. 47: 105-108. DOI: 10.1080/10426509008046850  0.331
1990 Gordon MS, Windus TL, Burggraf LW, Davis LP. Theoretical study of pseudorotation of pentacoordinated silicon anions: the prototypical SiH5- Journal of the American Chemical Society. 112: 7167-7171. DOI: 10.1021/Ja00176A014  0.656
1990 Gordon MS, Carroll MT, Davis LP, Burggraf LW. Structure and stability of hexacoordinated sila dianions The Journal of Physical Chemistry. 94: 8125-8128. DOI: 10.1021/J100384A027  0.627
1990 Gordon MS, Pederson LA. Thermal decomposition processes for silanol The Journal of Physical Chemistry. 94: 5527-5530. DOI: 10.1021/J100377A022  0.374
1990 Boatz JA, Gordon MS, Sita LR. Theoretical studies of the metallacyclopropenes c-[MX2C2H2] (M = C, Si, Ge, Sn; X = H, F) The Journal of Physical Chemistry. 94: 5488-5493. DOI: 10.1021/J100377A013  0.328
1990 GORDON MS, WINDUS TL, BURGGRAF LW, DAVIS LP. ChemInform Abstract: Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions: The Prototypical SiH- 5. Cheminform. 21. DOI: 10.1002/chin.199052001  0.58
1989 Truong TN, Truhlar DG, Baldridge KK, Gordon MS, Steckler R. Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl The Journal of Chemical Physics. 90: 7137-7142. DOI: 10.1063/1.456244  0.596
1989 Gordon MS, Volk DE, Gano DR. Substituent effects on the gas-phase acidity of silane Journal of the American Chemical Society. 111: 9273-9275. DOI: 10.1021/Ja00208A045  0.323
1989 Gordon MS, Nguyen KA, Truhlar DG. Parameters for scaling the correlation energy of the bonds silicon-hydrogen, phosphorus-hydrogen- sulfur-hydrogen, and chlorine-hydrogen and application to the reaction of silyl radical with silane The Journal of Physical Chemistry. 93: 7356-7358. DOI: 10.1021/J100358A021  0.314
1989 Boatz JA, Gordon MS. Intrinsic frequency analysis of the generalized normal-mode vibrations for the reaction hydrogen + methyl .fwdarw. hydrogen atom + methane The Journal of Physical Chemistry. 93: 5774-5778. DOI: 10.1021/J100352A025  0.309
1989 Baldridge KK, Gordon MS, Steckler R, Truhlar DG. Ab initio reaction paths and direct dynamics calculations The Journal of Physical Chemistry. 93: 5107-5119. DOI: 10.1021/J100350A018  0.621
1989 Koseki S, Gordon MS. Intrinsic reaction coordinate calculations for very flat potential energy surfaces: application to singlet disilenylidene isomerization The Journal of Physical Chemistry. 93: 118-125. DOI: 10.1021/J100338A027  0.318
1989 Gordon MS, Baldridge KK, Bernholdt DE, Bartlett RJ. The transition state and barrier heights for the reaction O(3P) +HCl→OH+Cl Chemical Physics Letters. 158: 189-192. DOI: 10.1016/0009-2614(89)87319-1  0.577
1989 Gordon MS, Davis LP, Burggraf LW. The structure and stability of neutral pentacoordinated silicon compounds Chemical Physics Letters. 163: 371-374. DOI: 10.1016/0009-2614(89)85152-8  0.628
1989 DAMRAUER R, BURGGRAF LW, DAVIS LP, GORDON MS. ChemInform Abstract: Gas-Phase and Computational Studies of Pentacoordinate Silicon. Cheminform. 20. DOI: 10.1002/chin.198902225  0.559
1988 Damrauer R, Burggraf LW, Davis LP, Gordon MS. Gas-phase and computational studies of pentacoordinate silicon Journal of the American Chemical Society. 110: 6601-6606. DOI: 10.1021/Ja00228A001  0.611
1988 Baldridge KK, Gordon MS. Potentially aromatic metallocycles Journal of the American Chemical Society. 110: 4204-4208. DOI: 10.1021/Ja00221A018  0.612
1988 Davis LP, Burggraf LW, Gordon MS. Theoretical study of the decomposition of five-coordinate silicon anions Journal of the American Chemical Society. 110: 3056-3062. DOI: 10.1021/Ja00218A010  0.621
1988 Boatz JA, Gordon MS, Hilderbrandt RL. Structure and bonding in cycloalkanes and monosilacycloalkanes Journal of the American Chemical Society. 110: 352-358. DOI: 10.1021/Ja00210A005  0.354
1988 Sakai S, Gordon MS, Jordan KD. Potential energy surfaces for the reaction silicon + water The Journal of Physical Chemistry. 92: 7053-7057. DOI: 10.1021/J100336A006  0.356
1988 Garrett BC, Redmon MJ, Steckler R, Truhlar DG, Baldridge KK, Bartol D, Schmidt MW, Gordon MS. Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent The Journal of Physical Chemistry. 92: 1476-1488. DOI: 10.1021/J100317A022  0.573
1988 Gordon M. The electronic and molecular structure of silyl nitrene Chemical Physics Letters. 146: 148-150. DOI: 10.1016/0009-2614(88)85064-4  0.358
1988 DAVIS LP, BURGGRAF LW, GORDON MS. ChemInform Abstract: Theoretical Study of the Decomposition of Five-Coordinate Silicon Anions Cheminform. 19. DOI: 10.1002/chin.198836057  0.589
1987 Baldridge KK, Boatz JA, Koseki S, Gordon MS. Theoretical Studies of Silicon Chemistry Annual Review of Physical Chemistry. 38: 211-252. DOI: 10.1146/Annurev.Pc.38.100187.001235  0.522
1987 Schriver GW, Fink MJ, Gordon MS. Ab initio calculations on some C3SiH4 isomers Organometallics. 6: 1977-1984. DOI: 10.1021/Om00152A024  0.349
1987 Schmidt MW, Truong PN, Gordon MS. .pi.-Bond strengths in the second and third periods Journal of the American Chemical Society. 109: 5217-5227. DOI: 10.1021/Ja00251A029  0.334
1987 Gordon MS, Boatz JA, Gano DR, Friedrichs MG. Insertion of methylene into ethane and cyclopropane Journal of the American Chemical Society. 109: 1323-1325. DOI: 10.1021/Ja00239A006  0.36
1987 Baldridge KK, Gordon MS, Johnson DE. Thermal decomposition of methanethiol and ethanethiol The Journal of Physical Chemistry. 91: 4145-4155. DOI: 10.1021/J100299A040  0.479
1987 Gordon MS, Heitzinger J. Heats of formation for third-period hydrides: test of an extended basis set The Journal of Physical Chemistry. 91: 2353-2354. DOI: 10.1021/J100293A030  0.314
1987 Gordon MS, Truong TN. Potential primary pyrolysis processes of methylsilane Chemical Physics Letters. 142: 110-114. DOI: 10.1016/0009-2614(87)87261-5  0.383
1987 Gordon MS, Truhlar DG. Correlation balance in basis sets for electronic structure calculations International Journal of Quantum Chemistry. 31: 81-90. DOI: 10.1002/Qua.560310110  0.347
1987 GORDON MS, DAVIS LP, BURGGRAF LW, DAMRAUER R. ChemInform Abstract: Theoretical Studies of the Reactions XHn → XH- n-1 + H+ and XH- n-1 + SiH4 → (SiH4XHn-1)- Cheminform. 18. DOI: 10.1002/chin.198711030  0.575
1986 Gordon MS, Davis LP, Burggraf LW, Damrauer R. Theoretical studies of the reactions XHn→XHn−1−+H+ and XHn−1−+SiH4→[SiH4XHn−1]− Journal of the American Chemical Society. 108: 7889-7893. DOI: 10.1021/Ja00285A001  0.317
1986 Gordon MS, Truhlar DG. Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights Journal of the American Chemical Society. 108: 5412-5419. DOI: 10.1021/Ja00278A007  0.345
1986 Barton TJ, Revis A, Davidson IMT, Ijadi-Maghsoodi S, Hughes KJ, Gordon MS. Pyrolytic, kinetic, and theoretical studies on the isomerization of Me2HSiCH2.bul. to Me3Si.bul. Journal of the American Chemical Society. 108: 4022-4026. DOI: 10.1021/Ja00274A028  0.312
1986 Truong TN, Gordon MS. Theoretical studies of reactions of silanimine (H2SiNH) and its isomer aminosilylene (HSiNH2) Journal of the American Chemical Society. 108: 1775-1778. DOI: 10.1021/Ja00268A011  0.354
1986 Gordon MS, Truong TN, Bonderson EK. Potential primary pyrolysis processes for disilane Journal of the American Chemical Society. 108: 1421-1427. DOI: 10.1021/Ja00267A011  0.342
1986 Gordon MS. The molecular structure of silylamine Chemical Physics Letters. 126: 451-454. DOI: 10.1016/S0009-2614(86)80134-8  0.313
1986 Gordon MS, Truong TN, Pople JA. Thermal decomposition pathways of ethane Chemical Physics Letters. 130: 245-248. DOI: 10.1016/0009-2614(86)80463-8  0.376
1986 Sakai S, Gordon MS. Theoretical studies of the radical reaction H2CSiH2 + H Chemical Physics Letters. 123: 405-408. DOI: 10.1016/0009-2614(86)80032-X  0.366
1986 Boatz JA, Gordon MS. Ab initio studies of H2PXYH molecules (X, Y = O, S) Journal of Computational Chemistry. 7: 306-320. DOI: 10.1002/Jcc.540070308  0.37
1986 Gordon MS, Davis LP, Burggraf LW, Damrauer R. Theoretical studies of the reactions XHn → XHn-1 - + H+ and XHn-1 - + SiH4 → [SiH4XHn-1]- Journal of the American Chemical Society. 108: 7889-7893.  0.577
1985 Schmidt MW, Gordon MS. Bonding in H3AB compounds Canadian Journal of Chemistry. 63: 1609-1615. DOI: 10.1139/V85-271  0.338
1985 Dykema KJ, Truong TN, Gordon MS. Studies of silicon-phosphorus bonding Journal of the American Chemical Society. 107: 4535-4541. DOI: 10.1021/Ja00301A026  0.353
1985 Yabushita S, Gordon MS. Inversion barriers in NH2X, PH2X, NHXY, and PHXY species Chemical Physics Letters. 117: 321-325. DOI: 10.1016/0009-2614(85)85236-2  0.314
1985 Gordon MS. Potential-energy surfaces in singlet and triplet silylene Chemical Physics Letters. 114: 348-352. DOI: 10.1016/0009-2614(85)85097-1  0.359
1985 DAVIS LP, BURGGRAF LW, GORDON MS, BALDRIDGE KK. ChemInform Abstract: A THEORETICAL STUDY OF FLUORINE ATOM AND FLUORIDE ION ATTACK ON METHANE AND SILANE Chemischer Informationsdienst. 16. DOI: 10.1002/chin.198545094  0.581
1985 Davis LP, Burggraf LW, Gordon MS, Baldridge KK. A theoretical study of fluorine atom and fluoride ion attack on methane and silane Journal of the American Chemical Society. 107: 4415-4419. DOI: 10.1002/Chin.198545094  0.703
1984 Raghavachari K, Chandrasekhar J, Gordon MS, Dykema K. Theoretical study of silylene insertion into nitrogen-hydrogen, oxygen-hydrogen, fluorine-hydrogen, phosphorus-hydrogen, sulfur-hydrogen, and chlorine-hydrogen bonds Journal of the American Chemical Society. 106: 5853-5859. DOI: 10.1021/Ja00332A016  0.483
1984 Gordon MS, Boatz JA, Schmidt MW. Ab initio studies of HXYPO and XYPOH molecules The Journal of Physical Chemistry. 88: 2998-3002. DOI: 10.1021/J150658A015  0.319
1984 Baldridge KK, Gordon MS. Theoretical studies of disilabenzenes Journal of Organometallic Chemistry. 271: 369-379. DOI: 10.1016/0022-328X(84)85189-X  0.597
1984 RAGHAVACHARI K, CHANDRASEKHAR J, GORDON MS, DYKEMA KJ. ChemInform Abstract: THEORETICAL STUDY OF SILYLENE INSERTION INTO NITROGEN-HYDROGEN, OXYGEN-HYDROGEN, FLUORINE-HYDROGEN, PHOSPHORUS-HYDROGEN, SULFUR-HYDROGEN, AND CHLORINE-HYDROGEN BONDS Chemischer Informationsdienst. 15. DOI: 10.1002/CHIN.198452029  0.385
1983 Gordon MS. Application of second order BWEN perturbation theory to some simple reactions Theoretical Chemistry Accounts. 62: 563-565. DOI: 10.1007/Bf00557931  0.356
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