| Year |
Citation |
Score |
| 2024 |
He X, Li M, Rong C, Zhao D, Liu W, Ayers PW, Liu S. Some Recent Advances in Density-Based Reactivity Theory. The Journal of Physical Chemistry. A. 128: 1183-1196. PMID 38329898 DOI: 10.1021/acs.jpca.3c07997 |
0.316 |
|
| 2023 |
Zhao D, Zhao Y, He X, Li Y, Ayers PW, Liu S. Accurate and Efficient Prediction of Post-Hartree-Fock Polarizabilities of Condensed-Phase Systems. Journal of Chemical Theory and Computation. PMID 37676647 DOI: 10.1021/acs.jctc.3c00646 |
0.53 |
|
| 2023 |
He X, Lu T, Rong C, Liu S, Ayers PW, Liu W. Topological analysis of information-theoretic quantities in density functional theory. The Journal of Chemical Physics. 159. PMID 37548307 DOI: 10.1063/5.0159941 |
0.577 |
|
| 2023 |
Tehrani A, Anderson JSM, Chakraborty D, Rodriguez-Hernandez JI, Thompson DC, Verstraelen T, Ayers PW, Heidar-Zadeh F. An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions. Journal of Computational Chemistry. 44: 1998-2015. PMID 37526138 DOI: 10.1002/jcc.27170 |
0.822 |
|
| 2023 |
Wang B, Geerlings P, Van Alsenoy C, Heider-Zadeh F, Ayers PW, De Proft F. Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules. Journal of Chemical Theory and Computation. PMID 37199242 DOI: 10.1021/acs.jctc.3c00323 |
0.337 |
|
| 2023 |
Zhao D, He X, Ayers PW, Liu S. Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study. Molecules (Basel, Switzerland). 28. PMID 36985548 DOI: 10.3390/molecules28062576 |
0.53 |
|
| 2023 |
Zhao D, Zhao Y, He X, Ayers PW, Liu S. Efficient and accurate density-based prediction of macromolecular polarizabilities. Physical Chemistry Chemical Physics : Pccp. 25: 2131-2141. PMID 36562468 DOI: 10.1039/d2cp04690c |
0.499 |
|
| 2022 |
Kim TD, Richer M, Sánchez-Díaz G, Miranda-Quintana RA, Verstraelen T, Heidar-Zadeh F, Ayers PW. Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry. Journal of Computational Chemistry. PMID 36440947 DOI: 10.1002/jcc.27034 |
0.729 |
|
| 2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.791 |
|
| 2022 |
Miranda-Quintana RA, Heidar-Zadeh F, Fias S, Chapman AEA, Liu S, Morell C, Gómez T, Cárdenas C, Ayers PW. Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles. Frontiers in Chemistry. 10: 929464. PMID 35936089 DOI: 10.3389/fchem.2022.929464 |
0.801 |
|
| 2022 |
Miranda-Quintana RA, Heidar-Zadeh F, Fias S, Chapman AEA, Liu S, Morell C, Gómez T, Cárdenas C, Ayers PW. Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents. Frontiers in Chemistry. 10: 906674. PMID 35769444 DOI: 10.3389/fchem.2022.906674 |
0.809 |
|
| 2022 |
Pujal L, van Zyl M, Vöhringer-Martinez E, Verstraelen T, Bultinck P, Ayers PW, Heidar-Zadeh F. Constrained iterative Hirshfeld charges: A variational approach. The Journal of Chemical Physics. 156: 194109. PMID 35597660 DOI: 10.1063/5.0089466 |
0.719 |
|
| 2021 |
Meng F, Xi Y, Huang J, Ayers PW. A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors. Scientific Data. 8: 289. PMID 34716354 DOI: 10.1038/s41597-021-01069-5 |
0.736 |
|
| 2020 |
Verstraelen T, Adams W, Pujal L, Tehrani A, Kelly BD, Macaya L, Meng F, Richer M, Hernández-Esparza R, Yang XD, Chan M, Kim TD, Cools-Ceuppens M, Chuiko V, Vöhringer-Martinez E, ... Ayers PW, et al. IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. Journal of Computational Chemistry. PMID 33368350 DOI: 10.1002/jcc.26468 |
0.782 |
|
| 2020 |
Laplaza R, Cárdenas C, Chaquin P, Contreras-García J, Ayers PW. Orbital energies and nuclear forces in DFT: Interpretation and validation. Journal of Computational Chemistry. PMID 33301201 DOI: 10.1002/jcc.26459 |
0.73 |
|
| 2020 |
Johnson PA, Fecteau CÉ, Berthiaume F, Cloutier S, Carrier L, Gratton M, Bultinck P, De Baerdemacker S, Van Neck D, Limacher P, Ayers PW. Richardson-Gaudin mean-field for strong correlation in quantum chemistry. The Journal of Chemical Physics. 153: 104110. PMID 32933287 DOI: 10.1063/5.0022189 |
0.609 |
|
| 2020 |
Ayers PW, Chattaraj PK, De Proft F, Toro-Labbé A. Tribute to Paul Geerlings. The Journal of Physical Chemistry. A. 124: 5061-5062. PMID 32580557 DOI: 10.1021/Acs.Jpca.0C04347 |
0.424 |
|
| 2020 |
Franco-Pérez M, Gázquez JL, Ayers PW, Vela A. Temperature-Dependent Approach to Electronic Charge Transfer. The Journal of Physical Chemistry. A. PMID 32501006 DOI: 10.1021/Acs.Jpca.0C02496 |
0.646 |
|
| 2020 |
Franco-Pérez M, Polanco-Ramírez CA, Gázquez JL, Ayers PW, Vela A. Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach Theoretical Chemistry Accounts. 139. DOI: 10.1007/S00214-020-2557-4 |
0.663 |
|
| 2020 |
Geerlings P, Chamorro E, Chattaraj PK, De Proft F, Gázquez JL, Liu S, Morell C, Toro-Labbé A, Vela A, Ayers P. Conceptual density functional theory: status, prospects, issues Theoretical Chemistry Accounts. 139. DOI: 10.1007/S00214-020-2546-7 |
0.782 |
|
| 2019 |
Guégan F, Pigeon T, De Proft F, Tognetti V, Joubert L, Chermette H, Ayers PW, Luneau PD, Morell C. Understanding Chemical Selectivity through Well Selected Excited States. The Journal of Physical Chemistry. A. PMID 31880457 DOI: 10.1021/Acs.Jpca.9B09978 |
0.408 |
|
| 2019 |
Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, et al. Nine questions on energy decomposition analysis. Journal of Computational Chemistry. PMID 31251411 DOI: 10.1002/Jcc.26003 |
0.774 |
|
| 2019 |
Pearce BKD, Ayers PW, Pudritz RE. A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients. The Journal of Physical Chemistry. A. 123: 1861-1873. PMID 30721064 DOI: 10.1021/Acs.Jpca.8B11323 |
0.324 |
|
| 2019 |
Miranda-Quintana RA, Kim TD, Heidar-Zadeh F, Ayers PW. On the impossibility of unambiguously selecting the best model for fitting data Journal of Mathematical Chemistry. 57: 1755-1769. DOI: 10.1007/S10910-019-01035-Y |
0.693 |
|
| 2018 |
Anderson JSM, Rodríguez JI, Ayers PW, Trujillo-González DE, Goetz AW, Autschbach J, Castillo-Alvarado FL, Yamashita K. Molecular QTAIM Topology Is Sensitive to Relativistic Corrections. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30393899 DOI: 10.1002/Chem.201804464 |
0.391 |
|
| 2018 |
Miranda-Quintana RA, Ayers PW. Note: Maximum hardness and minimum electrophilicity principles. The Journal of Chemical Physics. 148: 196101. PMID 30307236 DOI: 10.1063/1.5033964 |
0.31 |
|
| 2018 |
Miranda-Quintana RA, Franco-Pérez M, Gázquez JL, Ayers PW, Vela A. Chemical hardness: Temperature dependent definitions and reactivity principles. The Journal of Chemical Physics. 149: 124110. PMID 30278682 DOI: 10.1063/1.5040889 |
0.688 |
|
| 2018 |
Franco-Pérez M, Polanco-Ramírez CA, Gázquez JL, Ayers PW. Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness. Journal of Molecular Modeling. 24: 285. PMID 30238252 DOI: 10.1007/S00894-018-3823-4 |
0.67 |
|
| 2018 |
Deb J, Paul D, Sarkar U, Ayers PW. Characterizing the sensitivity of bonds to the curvature of carbon nanotubes. Journal of Molecular Modeling. 24: 249. PMID 30132148 DOI: 10.1007/S00894-018-3793-6 |
0.333 |
|
| 2018 |
Huang Y, Liu L, Rong C, Lu T, Ayers PW, Liu S. SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders. Journal of Molecular Modeling. 24: 213. PMID 30032451 DOI: 10.1007/S00894-018-3721-9 |
0.535 |
|
| 2018 |
Miranda-Quintana RA, Heidar-Zadeh F, Ayers PW. Elementary Derivation of the "|Δμ| Big Is Good" Rule. The Journal of Physical Chemistry Letters. 4344-4348. PMID 29944379 DOI: 10.1021/Acs.Jpclett.8B01312 |
0.741 |
|
| 2018 |
Franco-Pérez M, Polanco-Ramírez CA, Gázquez JL, Ayers PW. Reply to the 'Comment on "Revisiting the definition of local hardness and hardness kernel"' by C. Morell, F. Guégan, W. Lamine, and H. Chermette, Phys. Chem. Chem. Phys., 2018, 20, DOI. Physical Chemistry Chemical Physics : Pccp. PMID 29503988 DOI: 10.1039/C7Cp07974E |
0.665 |
|
| 2018 |
Lanssens C, Ayers PW, Van Neck D, De Baerdemacker S, Gunst K, Bultinck P. Method for making 2-electron response reduced density matrices approximately N-representable. The Journal of Chemical Physics. 148: 084104. PMID 29495792 DOI: 10.1063/1.4994618 |
0.335 |
|
| 2018 |
Anderson JSM, Ayers PW. The general setting for the zero-flux condition: The lagrangian and zero-flux conditions that give the heisenberg equation of motion. Journal of Computational Chemistry. PMID 29315672 DOI: 10.1002/Jcc.25135 |
0.394 |
|
| 2018 |
Franco-Pérez M, Gázquez JL, Ayers PW, Vela A. Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy. Journal of Chemical Theory and Computation. PMID 29268007 DOI: 10.1021/Acs.Jctc.7B00940 |
0.678 |
|
| 2018 |
Heidar-Zadeh F, Ayers PW, Verstraelen T, Vinogradov I, Vöhringer-Martinez E, Bultinck P. Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes. The Journal of Physical Chemistry. A. PMID 29148815 DOI: 10.1021/Acs.Jpca.7B08966 |
0.729 |
|
| 2018 |
Ayers PW, Fias S, Heidar-Zadeh F. The axiomatic approach to chemical concepts Computational and Theoretical Chemistry. 1142: 83-87. DOI: 10.1016/J.Comptc.2018.09.006 |
0.743 |
|
| 2018 |
Anderson JS, Heidar-Zadeh F, Ayers PW. Breaking the curse of dimension for the electronic Schrödinger equation with functional analysis Computational and Theoretical Chemistry. 1142: 66-77. DOI: 10.1016/J.Comptc.2018.08.017 |
0.745 |
|
| 2018 |
Miranda-Quintana RA, Ayers PW. Dipolar cycloadditions and the “|Δμ| big is good” rule: a computational study Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2391-0 |
0.306 |
|
| 2018 |
Ayers PW, Levy M, Nagy Á. Time-independent density functional theory for degenerate excited states of Coulomb systems Theoretical Chemistry Accounts. 137: 152. DOI: 10.1007/S00214-018-2352-7 |
0.494 |
|
| 2018 |
Finzel K, Ayers PW, Bultinck P. A simple algorithm for the Kohn–Sham inversion problem applicable to general target densities Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2209-0 |
0.335 |
|
| 2018 |
Gázquez JL, Franco‐Pérez M, Ayers PW, Vela A. Temperature‐dependent approach to chemical reactivity concepts in density functional theory International Journal of Quantum Chemistry. 119: e25797. DOI: 10.1002/Qua.25797 |
0.675 |
|
| 2017 |
Heidar-Zadeh F, Ayers PW, Bultinck P. Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods. Journal of Molecular Modeling. 23: 348. PMID 29164339 DOI: 10.1007/S00894-017-3514-6 |
0.757 |
|
| 2017 |
Fias S, Heidar-Zadeh F, Anderson JSM, Ayers PW, Parr RG. A reference-free stockholder partitioning method based on the force on electrons. Journal of Computational Chemistry. PMID 29151263 DOI: 10.1002/Jcc.25114 |
0.82 |
|
| 2017 |
Fias S, Heidar-Zadeh F, Geerlings P, Ayers PW. Chemical transferability of functional groups follows from the nearsightedness of electronic matter. Proceedings of the National Academy of Sciences of the United States of America. 114: 11633-11638. PMID 29078266 DOI: 10.1073/Pnas.1615053114 |
0.753 |
|
| 2017 |
Zhou PP, Liu S, Ayers PW, Zhang RQ. Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation. The Journal of Chemical Physics. 147: 134303. PMID 28987121 DOI: 10.1063/1.5004406 |
0.537 |
|
| 2017 |
Miranda-Quintana RA, Chattaraj PK, Ayers PW. Finite temperature grand canonical ensemble study of the minimum electrophilicity principle. The Journal of Chemical Physics. 147: 124103. PMID 28964021 DOI: 10.1063/1.4996443 |
0.536 |
|
| 2017 |
Franco-Pérez M, Ayers PW, Gázquez JL, Vela A. Thermodynamic responses of electronic systems. The Journal of Chemical Physics. 147: 094105. PMID 28886628 DOI: 10.1063/1.4999761 |
0.694 |
|
| 2017 |
Franco-Pérez M, Gázquez JL, Ayers PW, Vela A. Thermodynamic hardness and the maximum hardness principle. The Journal of Chemical Physics. 147: 074113. PMID 28830183 DOI: 10.1063/1.4998701 |
0.67 |
|
| 2017 |
Ayers P, Yang W. Robert G. Parr (1921-2017). Angewandte Chemie (International Ed. in English). PMID 28776903 DOI: 10.1002/Anie.201705477 |
0.623 |
|
| 2017 |
Miranda-Quintana RA, González MM, Hernández-Castillo D, Montero-Cabrera LA, Ayers PW, Morell C. Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study. Journal of Molecular Modeling. 23: 236. PMID 28735497 DOI: 10.1007/S00894-017-3382-0 |
0.42 |
|
| 2017 |
Patel AHG, Mohammed AAK, Limacher PA, Ayers PW. Finite Field Method for Nonlinear Optical Property Prediction Using Rational Function Approximants. The Journal of Physical Chemistry. A. PMID 28632384 DOI: 10.1021/Acs.Jpca.7B04049 |
0.347 |
|
| 2017 |
Franco-Pérez M, Polanco-Ramírez CA, Ayers PW, Gázquez JL, Vela A. New Fukui, dual and hyper-dual kernels as bond reactivity descriptors. Physical Chemistry Chemical Physics : Pccp. PMID 28598466 DOI: 10.1039/C7Cp02613G |
0.685 |
|
| 2017 |
Franco-Pérez M, Ayers PW, Gázquez JL, Vela A. Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 28497136 DOI: 10.1039/C7Cp00692F |
0.681 |
|
| 2017 |
Polanco-Ramírez CA, Franco-Pérez M, Carmona-Espíndola J, Gázquez JL, Ayers PW. Revisiting the definition of local hardness and hardness kernel. Physical Chemistry Chemical Physics : Pccp. PMID 28453014 DOI: 10.1039/C7Cp00691H |
0.675 |
|
| 2017 |
Franco-Pérez M, Heidar-Zadeh F, Ayers PW, Gázquez JL, Vela A. Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case. Physical Chemistry Chemical Physics : Pccp. PMID 28429010 DOI: 10.1039/C7Cp00224F |
0.79 |
|
| 2017 |
Liu Y, Patel AH, Burger SK, Ayers PW. Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase. Journal of Molecular Modeling. 23: 155. PMID 28382418 DOI: 10.1007/S00894-017-3324-X |
0.684 |
|
| 2017 |
Boguslawski K, Réal F, Tecmer P, Duperrouzel C, Gomes AS, Legeza Ö, Ayers PW, Vallet V. On the multi-reference nature of plutonium oxides: PuO2(2+), PuO2, PuO3 and PuO2(OH)2. Physical Chemistry Chemical Physics : Pccp. PMID 28116368 DOI: 10.1039/C6Cp05429C |
0.383 |
|
| 2017 |
Johnson PA, Limacher PA, Kim TD, Richer M, Miranda-Quintana RA, Heidar-Zadeh F, Ayers PW, Bultinck P, De Baerdemacker S, Van Neck D. Strategies for extending geminal-based wavefunctions: Open shells and beyond Computational and Theoretical Chemistry. 1116: 207-219. DOI: 10.1016/J.Comptc.2017.05.010 |
0.754 |
|
| 2017 |
Rabi S, Patel AHG, Burger SK, Verstraelen T, Ayers PW. Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM Structural Chemistry. 28: 1501-1511. DOI: 10.1007/S11224-017-0982-3 |
0.708 |
|
| 2017 |
Miranda-Quintana RA, Kim TD, Cárdenas C, Ayers PW. The HSAB principle from a finite-temperature grand-canonical perspective Theoretical Chemistry Accounts. 136. DOI: 10.1007/S00214-017-2167-Y |
0.33 |
|
| 2017 |
Chakraborty D, Cuevas-Saavedra R, Ayers PW. Two-point weighted density approximations for the kinetic energy density functional Theoretical Chemistry Accounts. 136. DOI: 10.1007/S00214-017-2149-0 |
0.798 |
|
| 2017 |
Heidar-Zadeh F, Ayers PW. Fuzzy atoms in molecules from Bregman divergences Theoretical Chemistry Accounts. 136. DOI: 10.1007/S00214-017-2114-Y |
0.744 |
|
| 2017 |
Heidar-Zadeh F, Vinogradov I, Ayers PW. Hirshfeld partitioning from non-extensive entropies Theoretical Chemistry Accounts. 136. DOI: 10.1007/S00214-017-2077-Z |
0.743 |
|
| 2017 |
Miranda-Quintana RA, Ayers PW. Interpolating Hamiltonians in chemical compound space International Journal of Quantum Chemistry. 117: e25384. DOI: 10.1002/Qua.25384 |
0.323 |
|
| 2017 |
Finzel K, Ayers PW. The exact Fermi potential yielding the Hartree-Fock electron density from orbital-free density functional theory International Journal of Quantum Chemistry. 117: e25364. DOI: 10.1002/Qua.25364 |
0.45 |
|
| 2016 |
Heidar-Zadeh F, Miranda-Quintana RA, Verstraelen T, Bultinck P, Ayers PW. When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory. Journal of Chemical Theory and Computation. 12: 5777-5787. PMID 27951679 DOI: 10.1021/Acs.Jctc.6B00494 |
0.773 |
|
| 2016 |
Anderson JS, Rodríguez JI, Ayers PW, Götz AW. Relativistic (SR-ZORA) quantum theory of atoms in molecules properties. Journal of Computational Chemistry. PMID 27862042 DOI: 10.1002/Jcc.24520 |
0.407 |
|
| 2016 |
Cárdenas C, Heidar-Zadeh F, Ayers PW. Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series. Physical Chemistry Chemical Physics : Pccp. 18: 25721-25734. PMID 27711480 DOI: 10.1039/C6Cp04533B |
0.797 |
|
| 2016 |
Ryabinkin IG, Kohut SV, Cuevas-Saavedra R, Ayers PW, Staroverov VN. Response to "Comment on 'Kohn-Sham exchange-correlation potentials from second-order reduced density matrices'" [J. Chem. Phys. 145, 037101 (2016)]. The Journal of Chemical Physics. 145: 037102. PMID 27448911 DOI: 10.1063/1.4958623 |
0.355 |
|
| 2016 |
Yang XD, Patel AH, Miranda-Quintana RA, Heidar-Zadeh F, González-Espinoza CE, Ayers PW. Communication: Two types of flat-planes conditions in density functional theory. The Journal of Chemical Physics. 145: 031102. PMID 27448863 DOI: 10.1063/1.4958636 |
0.804 |
|
| 2016 |
Verstraelen T, Vandenbrande S, Heidar-Zadeh F, Vanduyfhuys L, Van Speybroeck V, Waroquier M, Ayers PW. Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development. Journal of Chemical Theory and Computation. PMID 27385073 DOI: 10.1021/Acs.Jctc.6B00456 |
0.767 |
|
| 2016 |
Miranda-Quintana RA, Ayers PW. Interpolation of property-values between electron numbers is inconsistent with ensemble averaging. The Journal of Chemical Physics. 144: 244112. PMID 27369502 DOI: 10.1063/1.4953557 |
0.394 |
|
| 2016 |
Miranda-Quintana RA, Ayers PW. Fractional electron number, temperature, and perturbations in chemical reactions. Physical Chemistry Chemical Physics : Pccp. PMID 27196980 DOI: 10.1039/C6Cp00939E |
0.345 |
|
| 2016 |
Heidar-Zadeh F, Richer M, Fias S, Miranda-Quintana RA, Chan M, Franco-Pérez M, González-Espinoza CE, Kim TD, Lanssens C, Patel AHG, Yang XD, Vöhringer-Martinez E, Cárdenas C, Verstraelen T, Ayers PW. An explicit approach to conceptual density functional theory descriptors of arbitrary order Chemical Physics Letters. 660: 307-312. DOI: 10.1016/J.Cplett.2016.07.039 |
0.765 |
|
| 2016 |
Heidar-Zadeh F, Fias S, Vöhringer-Martinez E, Verstraelen T, Ayers PW. The local response of global descriptors Theoretical Chemistry Accounts. 136. DOI: 10.1007/S00214-016-2036-0 |
0.694 |
|
| 2016 |
Finzel K, Ayers PW. Functional constructions with specified functional derivatives Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-2013-7 |
0.446 |
|
| 2016 |
González-Espinoza CE, Ayers PW, Karwowski J, Savin A. Smooth models for the Coulomb potential Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-2007-5 |
0.375 |
|
| 2016 |
Miranda-Quintana RA, Ayers PW. Systematic treatment of spin-reactivity indicators in conceptual density functional theory Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1995-5 |
0.345 |
|
| 2016 |
Franco-Pérez M, Ayers PW, Gázquez JL. Average electronic energy is the central quantity in conceptual chemical reactivity theory Theoretical Chemistry Accounts. 135: 199. DOI: 10.1007/S00214-016-1961-2 |
0.68 |
|
| 2016 |
Miranda-Quintana RA, Ayers PW. Charge transfer and chemical potential in 1,3-dipolar cycloadditions Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1924-7 |
0.387 |
|
| 2016 |
Alcoba DR, Torre A, Lain L, Massaccesi GE, Oña OB, Ayers PW, Raemdonck MV, Bultinck P, Neck DV. Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods Theoretical Chemistry Accounts. 135: 153. DOI: 10.1007/S00214-016-1905-X |
0.402 |
|
| 2016 |
Cuevas-Saavedra R, Thompson DC, Ayers PW. Alternative Ornstein-Zernike models from the homogeneous electron liquid for density functional theory calculations International Journal of Quantum Chemistry. DOI: 10.1002/Qua.25081 |
0.407 |
|
| 2015 |
Franco-Pérez M, Ayers PW, Gázquez JL, Vela A. Local and linear chemical reactivity response functions at finite temperature in density functional theory. The Journal of Chemical Physics. 143: 244117. PMID 26723661 DOI: 10.1063/1.4938422 |
0.701 |
|
| 2015 |
Cuevas-Saavedra R, Ayers PW, Staroverov VN. Kohn-Sham exchange-correlation potentials from second-order reduced density matrices. The Journal of Chemical Physics. 143: 244116. PMID 26723660 DOI: 10.1063/1.4937943 |
0.415 |
|
| 2015 |
Ayers PW, Levy M, Nagy Á. Communication: Kohn-Sham theory for excited states of Coulomb systems. The Journal of Chemical Physics. 143: 191101. PMID 26590518 DOI: 10.1063/1.4934963 |
0.505 |
|
| 2015 |
Boguslawski K, Ayers PW. Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals. Journal of Chemical Theory and Computation. 11: 5252-61. PMID 26574319 DOI: 10.1021/Acs.Jctc.5B00776 |
0.335 |
|
| 2015 |
Franco-Pérez M, Gázquez JL, Ayers PW, Vela A. Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures. The Journal of Chemical Physics. 143: 154103. PMID 26493893 DOI: 10.1063/1.4932539 |
0.677 |
|
| 2015 |
Wu Z, Rong C, Lu T, Ayers PW, Liu S. Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective. Physical Chemistry Chemical Physics : Pccp. PMID 26412416 DOI: 10.1039/C5Cp04442A |
0.554 |
|
| 2015 |
Tecmer P, Boguslawski K, Ayers PW. Singlet ground state actinide chemistry with geminals. Physical Chemistry Chemical Physics : Pccp. 17: 14427-36. PMID 25974313 DOI: 10.1039/C4Cp05293E |
0.356 |
|
| 2015 |
Rong C, Lu T, Ayers PW, Chattaraj PK, Liu S. Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. 17: 11110-1. PMID 25826700 DOI: 10.1039/C5Cp90049B |
0.657 |
|
| 2015 |
Heidar-Zadeh F, Ayers PW. How pervasive is the Hirshfeld partitioning? The Journal of Chemical Physics. 142: 044107. PMID 25637969 DOI: 10.1063/1.4905123 |
0.749 |
|
| 2015 |
Rong C, Lu T, Ayers PW, Chattaraj PK, Liu S. Scaling properties of information-theoretic quantities in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. 17: 4977-88. PMID 25592375 DOI: 10.1039/C4Cp05609D |
0.71 |
|
| 2015 |
Sumar I, Cook R, Ayers PW, Matta CF. Aromaticity of rings-in-molecules (RIMs) from electron localization-delocalization matrices (LDMs) Physica Scripta. 91. DOI: 10.1088/0031-8949/91/1/013001 |
0.391 |
|
| 2015 |
Stuart D, Tecmer P, Ayers PW, Boguslawski K. The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes Rsc Advances. 5: 84311-84320. DOI: 10.1039/C5Ra17507K |
0.324 |
|
| 2015 |
Duperrouzel C, Tecmer P, Boguslawski K, Barcza G, Legeza Ö, Ayers PW. A quantum informational approach for dissecting chemical reactions Chemical Physics Letters. 621: 160-164. DOI: 10.1016/J.Cplett.2015.01.005 |
0.331 |
|
| 2015 |
Wouters S, Poelmans W, De Baerdemacker S, Ayers PW, Van Neck D. CheMPS2: Improved DMRG-SCF routine and correlation functions Computer Physics Communications. 191: 235-237. DOI: 10.1016/J.Cpc.2015.01.007 |
0.386 |
|
| 2015 |
Sumar I, Cook R, Ayers PW, Matta CF. AIMLDM: A program to generate and analyze electron localization-delocalization matrices (LDMs) Computational and Theoretical Chemistry. 1070: 55-67. DOI: 10.1016/J.Comptc.2015.07.014 |
0.406 |
|
| 2015 |
Ayers PW, Jenkins S. Bond metallicity measures Computational and Theoretical Chemistry. 1053: 112-122. DOI: 10.1016/J.Comptc.2014.10.040 |
0.338 |
|
| 2015 |
Zhao Y, Boguslawski K, Tecmer P, Duperrouzel C, Barcza G, Legeza Ö, Ayers PW. Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1726-3 |
0.336 |
|
| 2014 |
Boguslawski K, Tecmer P, Bultinck P, De Baerdemacker S, Van Neck D, Ayers PW. Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function. Journal of Chemical Theory and Computation. 10: 4873-82. PMID 26584374 DOI: 10.1021/Ct500759Q |
0.311 |
|
| 2014 |
Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW. How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States. Journal of Chemical Theory and Computation. 10: 202-10. PMID 26579903 DOI: 10.1021/Ct400874D |
0.786 |
|
| 2014 |
Verstraelen T, Vandenbrande S, Ayers PW. Direct computation of parameters for accurate polarizable force fields. The Journal of Chemical Physics. 141: 194114. PMID 25416881 DOI: 10.1063/1.4901513 |
0.428 |
|
| 2014 |
Heidar-Zadeh F, Ayers PW, Bultinck P. Deriving the Hirshfeld partitioning using distance metrics. The Journal of Chemical Physics. 141: 094103. PMID 25194360 DOI: 10.1063/1.4894228 |
0.743 |
|
| 2014 |
Mohammed AA, Burger SK, Ayers PW. Drug release by pH-responsive molecular tweezers: atomistic details from molecular modeling. Journal of Computational Chemistry. 35: 1545-51. PMID 24962869 DOI: 10.1002/Jcc.23652 |
0.68 |
|
| 2014 |
Boguslawski K, Tecmer P, Limacher PA, Johnson PA, Ayers PW, Bultinck P, De Baerdemacker S, Van Neck D. Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal. The Journal of Chemical Physics. 140: 214114. PMID 24907997 DOI: 10.1063/1.4880820 |
0.554 |
|
| 2014 |
Levy M, Anderson JS, Zadeh FH, Ayers PW. Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number. The Journal of Chemical Physics. 140: 18A538. PMID 24832346 DOI: 10.1063/1.4871734 |
0.555 |
|
| 2014 |
Ayers PW, Levy M. Tight constraints on the exchange-correlation potentials of degenerate states. The Journal of Chemical Physics. 140: 18A537. PMID 24832345 DOI: 10.1063/1.4871732 |
0.452 |
|
| 2014 |
Burger SK, Ayers PW, Schofield J. Efficient parameterization of torsional terms for force fields. Journal of Computational Chemistry. 35: 1438-45. PMID 24831846 DOI: 10.1002/Jcc.23636 |
0.707 |
|
| 2014 |
Tecmer P, Boguslawski K, Johnson PA, Limacher PA, Chan M, Verstraelen T, Ayers PW. Assessing the accuracy of new geminal-based approaches. The Journal of Physical Chemistry. A. 118: 9058-68. PMID 24745368 DOI: 10.1021/Jp502127V |
0.586 |
|
| 2014 |
Echegaray E, Rabi S, Cárdenas C, Zadeh FH, Rabi N, Lee S, Anderson JS, Toro-Labbe A, Ayers PW. In pursuit of negative Fukui functions: molecules with very small band gaps. Journal of Molecular Modeling. 20: 2162. PMID 24573501 DOI: 10.1007/S00894-014-2162-3 |
0.594 |
|
| 2014 |
Heidar Zadeh F, Fuentealba P, Cárdenas C, Ayers PW. An information-theoretic resolution of the ambiguity in the local hardness. Physical Chemistry Chemical Physics : Pccp. 16: 6019-26. PMID 24553911 DOI: 10.1039/C3Cp52906A |
0.694 |
|
| 2014 |
Limacher PA, Ayers PW, Johnson PA, De Baerdemacker S, Van Neck D, Bultinck P. Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals. Physical Chemistry Chemical Physics : Pccp. 16: 5061-5. PMID 24488215 DOI: 10.1039/C3Cp53301H |
0.593 |
|
| 2014 |
Guevara-García A, Ayers PW, Jenkins S, Kirk SR, Echegaray E, Toro-Labbe A. Electronic stress as a guiding force for chemical bonding. Topics in Current Chemistry. 351: 103-24. PMID 21796514 DOI: 10.1007/128_2011_193 |
0.369 |
|
| 2014 |
Boguslawski K, Tecmer P, Ayers PW, Bultinck P, De Baerdemacker S, Van Neck D. Efficient description of strongly correlated electrons with mean-field cost Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.201106 |
0.332 |
|
| 2014 |
Limacher PA, Kim TD, Ayers PW, Johnson PA, De Baerdemacker S, Van Neck D, Bultinck P. The influence of orbital rotation on the energy of closed-shell wavefunctions Molecular Physics. 112: 853-862. DOI: 10.1080/00268976.2013.874600 |
0.611 |
|
| 2014 |
Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW. How to compute the fukui matrix and function for systems with (quasi-)degenerate states Journal of Chemical Theory and Computation. 10: 202-210. DOI: 10.1021/ct400874d |
0.485 |
|
| 2014 |
Sumar I, Ayers PW, Matta CF. Electron localization-delocalization matrices in the prediction of pK a's and UV-wavelengths of maximum absorbance of p-benzoic acids and the definition of super-atoms in molecules Chemical Physics Letters. 612: 190-197. DOI: 10.1016/J.Cplett.2014.08.020 |
0.329 |
|
| 2014 |
Wouters S, Poelmans W, Ayers PW, Van Neck D. CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry Computer Physics Communications. 185: 1501-1514. DOI: 10.1016/J.Cpc.2014.01.019 |
0.395 |
|
| 2014 |
Anderson JSM, Ayers PW. Resolving the nature of the reactive sites of phenylsulfinate (PhSO2-) with a single general-purpose reactivity indicator Computational and Theoretical Chemistry. 1043: 1-4. DOI: 10.1016/J.Comptc.2014.04.032 |
0.304 |
|
| 2014 |
Ayers PW, Parr RG. Is it impossible to find the universal density functional? or is it just well-hidden? Indian Journal of Chemistry - Section a Inorganic, Physical, Theoretical and Analytical Chemistry. 53: 929-931. |
0.646 |
|
| 2013 |
Limacher PA, Ayers PW, Johnson PA, De Baerdemacker S, Van Neck D, Bultinck P. A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals. Journal of Chemical Theory and Computation. 9: 1394-1401. PMID 26587601 DOI: 10.1021/Ct300902C |
0.609 |
|
| 2013 |
Verstraelen T, Ayers PW, Van Speybroeck V, Waroquier M. Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics. Journal of Chemical Theory and Computation. 9: 2221-2225. PMID 26583716 DOI: 10.1021/Ct4000923 |
0.336 |
|
| 2013 |
Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW. Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States. Journal of Chemical Theory and Computation. 9: 4779-88. PMID 26583396 DOI: 10.1021/Ct4005454 |
0.769 |
|
| 2013 |
Burger SK, Schofield J, Ayers PW. Quantum mechanics/molecular mechanics restrained electrostatic potential fitting. The Journal of Physical Chemistry. B. 117: 14960-6. PMID 24176005 DOI: 10.1021/Jp409568H |
0.699 |
|
| 2013 |
Maza JR, Jenkins S, Kirk SR, Anderson JS, Ayers PW. The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions. Physical Chemistry Chemical Physics : Pccp. 15: 17823-36. PMID 24045853 DOI: 10.1039/C3Cp52687A |
0.31 |
|
| 2013 |
Tognetti V, Morell C, Ayers PW, Joubert L, Chermette H. A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails. Physical Chemistry Chemical Physics : Pccp. 15: 14465-75. PMID 23892788 DOI: 10.1039/C3Cp51169C |
0.458 |
|
| 2013 |
Cárdenas C, Ayers PW. How reliable is the hard-soft acid-base principle? An assessment from numerical simulations of electron transfer energies. Physical Chemistry Chemical Physics : Pccp. 15: 13959-68. PMID 23846548 DOI: 10.1039/C3Cp51134K |
0.598 |
|
| 2013 |
Ayers PW, Cárdenas C. Communication: a case where the hard/soft acid/base principle holds regardless of acid/base strength. The Journal of Chemical Physics. 138: 181106. PMID 23676022 DOI: 10.1063/1.4805083 |
0.546 |
|
| 2013 |
Verstraelen T, Ayers PW, Van Speybroeck V, Waroquier M. ACKS2: atom-condensed Kohn-Sham DFT approximated to second order. The Journal of Chemical Physics. 138: 074108. PMID 23444998 DOI: 10.1063/1.4791569 |
0.427 |
|
| 2013 |
Fias S, Geerlings P, Ayers P, De Proft F. σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel. Physical Chemistry Chemical Physics : Pccp. 15: 2882-9. PMID 23337925 DOI: 10.1039/C2Cp43612D |
0.363 |
|
| 2013 |
Echegaray E, Cárdenas C, Rabi S, Rabi N, Lee S, Zadeh FH, Toro-Labbe A, Anderson JS, Ayers PW. In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity. Journal of Molecular Modeling. 19: 2779-83. PMID 23090502 DOI: 10.1007/S00894-012-1637-3 |
0.624 |
|
| 2013 |
Ayers PW. The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials. Journal of Molecular Modeling. 19: 2767-71. PMID 23086457 DOI: 10.1007/S00894-012-1608-8 |
0.385 |
|
| 2013 |
Bultinck P, Cardenas C, Fuentealba P, Johnson PA, Ayers PW. Atomic charges and the electrostatic potential are ill-defined in degenerate ground states Journal of Chemical Theory and Computation. 9: 4779-4788. DOI: 10.1021/ct4005454 |
0.501 |
|
| 2013 |
Van Aggelen H, Verstichel B, Acke G, Degroote M, Bultinck P, Ayers PW, Van Neck D. Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices Computational and Theoretical Chemistry. 1003: 50-54. DOI: 10.1016/J.Comptc.2012.09.036 |
0.406 |
|
| 2013 |
Johnson PA, Ayers PW, Limacher PA, Baerdemacker SD, Neck DV, Bultinck P. A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals Computational and Theoretical Chemistry. 1003: 101-113. DOI: 10.1016/J.Comptc.2012.09.030 |
0.571 |
|
| 2013 |
Johnson PA, Ayers PW, Verstichel B, Van Neck D, Aggelen Hv. The sharp-G N-representability condition Computational and Theoretical Chemistry. 1003: 32-36. DOI: 10.1016/J.Comptc.2012.09.029 |
0.529 |
|
| 2013 |
Zadeh FH, Ayers PW. Molecular alignment as a penalized permutation Procrustes problem Journal of Mathematical Chemistry. 51: 927-936. DOI: 10.1007/S10910-012-0119-2 |
0.342 |
|
| 2012 |
Cuevas-Saavedra R, Chakraborty D, Rabi S, Cárdenas C, Ayers PW. Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas. Journal of Chemical Theory and Computation. 8: 4081-4093. PMID 26605575 DOI: 10.1021/Ct300325T |
0.818 |
|
| 2012 |
Burger SK, Lacasse M, Verstraelen T, Drewry J, Gunning P, Ayers PW. Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds. Journal of Chemical Theory and Computation. 8: 554-62. PMID 26596604 DOI: 10.1021/Ct2007742 |
0.707 |
|
| 2012 |
Drewry JA, Duodu E, Mazouchi A, Spagnuolo P, Burger S, Gradinaru CC, Ayers P, Schimmer AD, Gunning PT. Phosphopeptide selective coordination complexes as promising SRC homology 2 domain mimetics. Inorganic Chemistry. 51: 8284-91. PMID 22784241 DOI: 10.1021/Ic3008393 |
0.661 |
|
| 2012 |
Zhou P, Ayers PW, Liu S, Li T. Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms. Physical Chemistry Chemical Physics : Pccp. 14: 9890-6. PMID 22711288 DOI: 10.1039/C2Cp40488E |
0.587 |
|
| 2012 |
Wouters S, Limacher PA, Van Neck D, Ayers PW. Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations. The Journal of Chemical Physics. 136: 134110. PMID 22482543 DOI: 10.1063/1.3700087 |
0.333 |
|
| 2012 |
Geerlings P, Ayers PW, Toro-Labbé A, Chattaraj PK, De Proft F. The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory. Accounts of Chemical Research. 45: 683-95. PMID 22283422 DOI: 10.1021/Ar200192T |
0.622 |
|
| 2012 |
Bultinck P, Van Neck D, Acke G, Ayers PW. Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods. Physical Chemistry Chemical Physics : Pccp. 14: 2408-16. PMID 22249745 DOI: 10.1039/C2Cp22543C |
0.386 |
|
| 2012 |
van Aggelen H, Verstichel B, Bultinck P, Van Neck D, Ayers PW. Considerations on describing non-singlet spin states in variational second order density matrix methods. The Journal of Chemical Physics. 136: 014110. PMID 22239772 DOI: 10.1063/1.3672087 |
0.327 |
|
| 2012 |
Vanfleteren D, Van Neck D, Bultinck P, Ayers PW, Waroquier M. Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors. The Journal of Chemical Physics. 136: 014107. PMID 22239769 DOI: 10.1063/1.3673321 |
0.394 |
|
| 2012 |
Cuevas-Saavedra R, Chakraborty D, Ayers PW. Symmetric two-point weighted density approximation for exchange energies Physical Review a - Atomic, Molecular, and Optical Physics. 85. DOI: 10.1103/Physreva.85.042519 |
0.767 |
|
| 2012 |
Ayers PW, Levy M, Nagy A. Time-independent density-functional theory for excited states of Coulomb systems Physical Review a - Atomic, Molecular, and Optical Physics. 85. DOI: 10.1103/Physreva.85.042518 |
0.478 |
|
| 2012 |
Drewry JA, Burger S, Mazouchi A, Duodu E, Ayers P, Gradinaru CC, Gunning PT. Src homology 2 domain proteomimetics: Developing phosphopeptide selective receptors Medchemcomm. 3: 763-770. DOI: 10.1039/C2Md20052J |
0.655 |
|
| 2012 |
Ayers PW, Cuevas-Saavedra R, Chakraborty D. A variational principle for the electron density using the exchange hole & its implications for N-representability Physics Letters, Section a: General, Atomic and Solid State Physics. 376: 839-844. DOI: 10.1016/J.Physleta.2012.01.028 |
0.772 |
|
| 2012 |
Cuevas-Saavedra R, Ayers PW. Using the spin-resolved electronic direct correlation function to estimate the correlation energy of the spin-polarized uniform electron gas Journal of Physics and Chemistry of Solids. 73: 670-673. DOI: 10.1016/J.Jpcs.2012.01.004 |
0.361 |
|
| 2012 |
Verstraelen T, Ayers PW, Van Speybroeck V, Waroquier M. The conformational sensitivity of iterative stockholder partitioning schemes Chemical Physics Letters. 545: 138-143. DOI: 10.1016/J.Cplett.2012.07.028 |
0.334 |
|
| 2012 |
Chakraborty D, Cárdenas C, Echegaray E, Toro-Labbe A, Ayers PW. Understanding chemical binding using the Berlin function and the reaction force Chemical Physics Letters. 539: 168-171. DOI: 10.1016/J.Cplett.2012.04.050 |
0.76 |
|
| 2012 |
Cuevas-Saavedra R, Ayers PW. Addressing the Coulomb potential singularity in exchange-correlation energy integrals with one-electron and two-electron basis sets Chemical Physics Letters. 539: 163-167. DOI: 10.1016/J.Cplett.2012.04.037 |
0.418 |
|
| 2012 |
Johnson PA, Bartolotti LJ, Ayers PW, Fievez T, Geerlings P. Charge density and chemical reactions: A unified view from conceptual DFT Modern Charge-Density Analysis. 715-764. DOI: 10.1007/978-90-481-3836-4_21 |
0.328 |
|
| 2011 |
Verstraelen T, Bultinck P, Van Speybroeck V, Ayers PW, Van Neck D, Waroquier M. The Significance of Parameters in Charge Equilibration Models. Journal of Chemical Theory and Computation. 7: 1750-64. PMID 26596438 DOI: 10.1021/Ct200006E |
0.31 |
|
| 2011 |
Anderson JS, Ayers PW. Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian. The Journal of Physical Chemistry. A. 115: 13001-6. PMID 22010759 DOI: 10.1021/Jp204558N |
0.413 |
|
| 2011 |
Cuevas-Saavedra R, Rabi N, Ayers PW. The unconstrained local hardness: an intriguing quantity, beset by problems. Physical Chemistry Chemical Physics : Pccp. 13: 19594-600. PMID 21984043 DOI: 10.1039/C1Cp21646E |
0.342 |
|
| 2011 |
Liu Y, Burger SK, Ayers PW, Vöhringer-Martinez E. Computational study of the binding modes of caffeine to the adenosine A2A receptor. The Journal of Physical Chemistry. B. 115: 13880-90. PMID 21970461 DOI: 10.1021/Jp2022049 |
0.676 |
|
| 2011 |
Vanfleteren D, Ghillemijn D, Van Neck D, Bultinck P, Waroquier M, Ayers PW. Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density. Journal of Computational Chemistry. 32: 3485-96. PMID 21919019 DOI: 10.1002/Jcc.21933 |
0.439 |
|
| 2011 |
Guevara-García A, Echegaray E, Toro-Labbe A, Jenkins S, Kirk SR, Ayers PW. Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density. The Journal of Chemical Physics. 134: 234106. PMID 21702549 DOI: 10.1063/1.3599935 |
0.399 |
|
| 2011 |
Morell C, Labet V, Ayers PW, Genovese L, Grand A, Chermette H. Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers). The Journal of Physical Chemistry. A. 115: 8032-40. PMID 21634438 DOI: 10.1021/Jp202839U |
0.362 |
|
| 2011 |
Burger SK, Ayers PW. A parameterized, continuum electrostatic model for predicting protein pKa values. Proteins. 79: 2044-52. PMID 21557315 DOI: 10.1002/Prot.23019 |
0.697 |
|
| 2011 |
Cárdenas C, Ayers PW, Cedillo A. Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory. The Journal of Chemical Physics. 134: 174103. PMID 21548669 DOI: 10.1063/1.3585610 |
0.806 |
|
| 2011 |
Burger SK, Ayers PW. Empirical prediction of protein pKa values with residue mutation. Journal of Computational Chemistry. 32: 2140-8. PMID 21523791 DOI: 10.1002/Jcc.21796 |
0.681 |
|
| 2011 |
Morell C, Ayers PW, Grand A, Chermette H. Application of the electron density force to chemical reactivity. Physical Chemistry Chemical Physics : Pccp. 13: 9601-8. PMID 21503299 DOI: 10.1039/C0Cp02083D |
0.373 |
|
| 2011 |
Cárdenas C, Tiznado W, Ayers PW, Fuentealba P. The Fukui potential and the capacity of charge and the global hardness of atoms. The Journal of Physical Chemistry. A. 115: 2325-31. PMID 21351729 DOI: 10.1021/Jp109955Q |
0.71 |
|
| 2011 |
Bultinck P, Clarisse D, Ayers PW, Carbo-Dorca R. The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character. Physical Chemistry Chemical Physics : Pccp. 13: 6110-5. PMID 21350735 DOI: 10.1039/C0Cp02268C |
0.384 |
|
| 2011 |
Ghillemijn D, Bultinck P, Van Neck D, Ayers PW. A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss. Journal of Computational Chemistry. 32: 1561-7. PMID 21328400 DOI: 10.1002/Jcc.21734 |
0.355 |
|
| 2011 |
van Aggelen H, Verstichel B, Bultinck P, Van Neck D, Ayers PW, Cooper DL. Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency. The Journal of Chemical Physics. 134: 054115. PMID 21303100 DOI: 10.1063/1.3532409 |
0.408 |
|
| 2011 |
Burger SK, Liu S, Ayers PW. Practical calculation of molecular acidity with the aid of a reference molecule. The Journal of Physical Chemistry. A. 115: 1293-304. PMID 21291187 DOI: 10.1021/Jp111148Q |
0.759 |
|
| 2011 |
Ayers PW, Liu S, Li T. Stability conditions for density functional reactivity theory: an interpretation of the total local hardness. Physical Chemistry Chemical Physics : Pccp. 13: 4427-33. PMID 21253639 DOI: 10.1039/C0Cp01675F |
0.601 |
|
| 2011 |
Burger SK, Thompson DC, Ayers PW. Quantum mechanics/molecular mechanics strategies for docking pose refinement: distinguishing between binders and decoys in cytochrome C peroxidase. Journal of Chemical Information and Modeling. 51: 93-101. PMID 21133348 DOI: 10.1021/Ci100329Z |
0.701 |
|
| 2011 |
Cárdenas C, Ayers P, De Proft F, Tozer DJ, Geerlings P. Should negative electron affinities be used for evaluating the chemical hardness? Physical Chemistry Chemical Physics : Pccp. 13: 2285-93. PMID 21113528 DOI: 10.1039/C0Cp01785J |
0.654 |
|
| 2011 |
Cárdenas C, Tiznado W, Ayers PW, Fuentealba P. The Fukui potential and the capacity of charge and the global hardness of atoms Journal of Physical Chemistry A. 115: 2325-2331. DOI: 10.1021/jp109955q |
0.495 |
|
| 2011 |
Matta CF, Sichinga M, Ayers PW. Information theoretic properties from the quantum theory of atoms in molecules Chemical Physics Letters. 514: 379-383. DOI: 10.1016/J.Cplett.2011.08.072 |
0.393 |
|
| 2011 |
Jenkins S, Kirk SR, Guevara-García A, Ayers PW, Echegaray E, Toro-Labbe A. The mechanics of charge-shift bonds: A perspective from the electronic stress tensor Chemical Physics Letters. 510: 18-20. DOI: 10.1016/J.Cplett.2011.05.023 |
0.353 |
|
| 2011 |
Verstichel B, Van Aggelen H, Van Neck D, Ayers PW, Bultinck P. Variational density matrix optimization using semidefinite programming Computer Physics Communications. 182: 2025-2028. DOI: 10.1016/J.Cpc.2010.12.034 |
0.317 |
|
| 2011 |
Liu Y, Burger SK, Ayers PW. Newton trajectories for finding stationary points on molecular potential energy surfaces Journal of Mathematical Chemistry. 49: 1915-1927. DOI: 10.1007/S10910-011-9864-X |
0.711 |
|
| 2011 |
Chakraborty D, Ayers PW. Assessment of the March-Santamaria kinetic energy pair-density functional Journal of Mathematical Chemistry. 49: 1822-1830. DOI: 10.1007/S10910-011-9861-0 |
0.79 |
|
| 2011 |
Chakraborty D, Ayers PW. Failure of the Weizsäcker kinetic energy functional for one-, two-, and three-electron distribution functions Journal of Mathematical Chemistry. 49: 1810-1821. DOI: 10.1007/S10910-011-9860-1 |
0.797 |
|
| 2011 |
Liu Y, Ayers PW. Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method Journal of Mathematical Chemistry. 49: 1291-1301. DOI: 10.1007/S10910-011-9818-3 |
0.31 |
|
| 2010 |
Burger SK, Ayers PW. Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces. Journal of Chemical Theory and Computation. 6: 1490-7. PMID 26615686 DOI: 10.1021/Ct100012Y |
0.708 |
|
| 2010 |
Vanfleteren D, Van Neck D, Bultinck P, Ayers PW, Waroquier M. Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors. The Journal of Chemical Physics. 133: 231103. PMID 21186849 DOI: 10.1063/1.3521493 |
0.395 |
|
| 2010 |
Burger SK, Ayers PW. Quasi-Newton parallel geometry optimization methods. The Journal of Chemical Physics. 133: 034116. PMID 20649317 DOI: 10.1063/1.3455719 |
0.698 |
|
| 2010 |
Anderson JS, Ayers PW, Hernandez JI. How ambiguous is the local kinetic energy? The Journal of Physical Chemistry. A. 114: 8884-95. PMID 20586467 DOI: 10.1021/Jp1029745 |
0.402 |
|
| 2010 |
Burger SK, Ayers PW. Methods for finding transition states on reduced potential energy surfaces. The Journal of Chemical Physics. 132: 234110. PMID 20572692 DOI: 10.1063/1.3445772 |
0.707 |
|
| 2010 |
Vanfleteren D, Van Neck D, Bultinck P, Ayers PW, Waroquier M. Partitioning of the molecular density matrix over atoms and bonds. The Journal of Chemical Physics. 132: 164111. PMID 20441262 DOI: 10.1063/1.3394018 |
0.422 |
|
| 2010 |
Verstichel B, van Aggelen H, Van Neck D, Ayers PW, Bultinck P. Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior. The Journal of Chemical Physics. 132: 114113. PMID 20331287 DOI: 10.1063/1.3354911 |
0.379 |
|
| 2010 |
van Aggelen H, Verstichel B, Bultinck P, Van Neck D, Ayers PW, Cooper DL. Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series. The Journal of Chemical Physics. 132: 114112. PMID 20331286 DOI: 10.1063/1.3354910 |
0.382 |
|
| 2010 |
Torrent-Sucarrat M, De Proft F, Ayers PW, Geerlings P. On the applicability of local softness and hardness. Physical Chemistry Chemical Physics : Pccp. 12: 1072-80. PMID 20094672 DOI: 10.1039/B919471A |
0.347 |
|
| 2010 |
Cuevas-Saavedra R, Ayers PW. Exchange-correlation functionals from the identical-particle Ornstein-Zernike equation: Basic formulation and numerical algorithms International Journal of Modern Physics B. 24: 5115-5127. DOI: 10.1142/S0217979210057250 |
0.366 |
|
| 2010 |
Sablon N, De Proft F, Ayers PW, Geerlings P. Computing second-order functional derivatives with respect to the external potential Journal of Chemical Theory and Computation. 6: 3671-3680. DOI: 10.1021/Ct1004577 |
0.42 |
|
| 2010 |
Morell C, Labet V, Ayers PW, Jorge NL, Grand A. Extending the 'Grochala-Albrecht-Hoffmann approximation' to the determination of the first excited state potential energy profile of a reaction step Chemical Physics Letters. 485: 371-375. DOI: 10.1016/J.Cplett.2009.12.060 |
0.366 |
|
| 2010 |
Liu Y, Burger SK, Dey BK, Sarkar U, Janicki MR, Ayers PW. The Fast Marching Method for Determining Chemical Reaction Mechanisms in Complex Systems Quantum Biochemistry. 171-195. DOI: 10.1002/9783527629213.ch5 |
0.653 |
|
| 2009 |
Morell C, Labet V, Grand A, Ayers PW, De Proft F, Geerlings P, Chermette H. Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential. Journal of Chemical Theory and Computation. 5: 2274-83. PMID 26616614 DOI: 10.1021/Ct900248A |
0.387 |
|
| 2009 |
Gál T, Ayers PW, De Proft F, Geerlings P. Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory. The Journal of Chemical Physics. 131: 154114. PMID 20568854 DOI: 10.1063/1.3233717 |
0.335 |
|
| 2009 |
Wu Q, Ayers PW, Zhang Y. Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies. The Journal of Chemical Physics. 131: 164112. PMID 19894932 DOI: 10.1063/1.3253797 |
0.719 |
|
| 2009 |
Van Aggelen H, Bultinck P, Verstichel B, Van Neck D, Ayers PW. Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms. Physical Chemistry Chemical Physics : Pccp. 11: 5558-60. PMID 19842471 DOI: 10.1039/B907624G |
0.406 |
|
| 2009 |
Liu S, Li T, Ayers PW. Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory. The Journal of Chemical Physics. 131: 114106. PMID 19778099 DOI: 10.1063/1.3231687 |
0.602 |
|
| 2009 |
Uğur I, De Vleeschouwer F, Tüzün N, Aviyente V, Geerlings P, Liu S, Ayers PW, De Proft F. Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices. The Journal of Physical Chemistry. A. 113: 8704-11. PMID 19719316 DOI: 10.1021/Jp903371B |
0.564 |
|
| 2009 |
Rodríguez JI, Ayers PW, Götz AW, Castillo-Alvarado FL. Virial theorem in the Kohn-Sham density-functional theory formalism: accurate calculation of the atomic quantum theory of atoms in molecules energies. The Journal of Chemical Physics. 131: 021101. PMID 19603962 DOI: 10.1063/1.3160670 |
0.434 |
|
| 2009 |
Cárdenas C, Rabi N, Ayers PW, Morell C, Jaramillo P, Fuentealba P. Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential. The Journal of Physical Chemistry. A. 113: 8660-7. PMID 19580251 DOI: 10.1021/Jp902792N |
0.733 |
|
| 2009 |
Cárdenas C, Echegaray E, Chakraborty D, Anderson JS, Ayers PW. Relationships between the third-order reactivity indicators in chemical density-functional theory. The Journal of Chemical Physics. 130: 244105. PMID 19566140 DOI: 10.1063/1.3151599 |
0.807 |
|
| 2009 |
Vanfleteren D, Van Neck D, Ayers PW, Morrison RC, Bultinck P. Exact ionization potentials from wavefunction asymptotics: the extended Koopmans' theorem, revisited. The Journal of Chemical Physics. 130: 194104. PMID 19466818 DOI: 10.1063/1.3130044 |
0.394 |
|
| 2009 |
Ayers PW, Jenkins S. An electron-preceding perspective on the deformation of materials. The Journal of Chemical Physics. 130: 154104. PMID 19388733 DOI: 10.1063/1.3098140 |
0.408 |
|
| 2009 |
Burger SK, Liu Y, Sarkar U, Ayers PW. Moving least-squares enhanced Shepard interpolation for the fast marching and string methods. The Journal of Chemical Physics. 130: 024103. PMID 19154015 DOI: 10.1063/1.2996579 |
0.707 |
|
| 2009 |
Li T, Ayers PW, Liu S, Swadley MJ, Aubrey-Medendorp C. Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 361-71. PMID 19034948 DOI: 10.1002/Chem.200801056 |
0.524 |
|
| 2009 |
Rodríguez JI, Köster AM, Ayers PW, Santos-Valle A, Vela A, Merino G. An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. Journal of Computational Chemistry. 30: 1082-92. PMID 18942734 DOI: 10.1002/Jcc.21134 |
0.377 |
|
| 2009 |
Ayers PW, Fuentealba P. Density-functional theory with additional basic variables: Extended Legendre transform Physical Review a - Atomic, Molecular, and Optical Physics. 80. DOI: 10.1103/Physreva.80.032510 |
0.563 |
|
| 2009 |
Verstichel B, van Aggelen H, Van Neck D, Ayers PW, Bultinck P. Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon Physical Review A. 80. DOI: 10.1103/Physreva.80.032508 |
0.423 |
|
| 2009 |
Ayers PW, Levy M. Time-independent (static) density-functional theories for pure excited states: Extensions and unification Physical Review a - Atomic, Molecular, and Optical Physics. 80. DOI: 10.1103/Physreva.80.012508 |
0.464 |
|
| 2009 |
Levy M, Ayers PW. Kinetic energy from a single Kohn-Sham orbital Physical Review a - Atomic, Molecular, and Optical Physics. 79. DOI: 10.1103/Physreva.79.064504 |
0.437 |
|
| 2009 |
Cárdenas C, Rabi N, Ayers PW, Morell C, Jaramillo P, Fuentealba P. Chemical reactivity descriptors for ambiphilic reagents: Dual descriptor, local hypersoftness, and electrostatic potential Journal of Physical Chemistry A. 113: 8660-8667. DOI: 10.1021/jp902792n |
0.502 |
|
| 2009 |
Ayers PW, Liu S, Li T. Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory Chemical Physics Letters. 480: 318-321. DOI: 10.1016/J.Cplett.2009.08.067 |
0.561 |
|
| 2009 |
Rodríguez JI, Bader RFW, Ayers PW, Michel C, Götz AW, Bo C. A high performance grid-based algorithm for computing QTAIM properties Chemical Physics Letters. 472: 149-152. DOI: 10.1016/J.Cplett.2009.02.081 |
0.307 |
|
| 2009 |
Cuevas-Saavedra R, Ayers PW. Coordinate scaling of the kinetic energy in pair density functional theory: A Legendre transform approach International Journal of Quantum Chemistry. 109: 1699-1705. DOI: 10.1002/Qua.21983 |
0.387 |
|
| 2009 |
Saha S, Roy RK, Ayers PW. Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition? International Journal of Quantum Chemistry. 109: 1790-1806. DOI: 10.1002/Qua.21901 |
0.311 |
|
| 2008 |
Fievez T, Sablon N, De Proft F, Ayers PW, Geerlings P. Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor. Journal of Chemical Theory and Computation. 4: 1065-72. PMID 26636360 DOI: 10.1021/Ct800027E |
0.442 |
|
| 2008 |
De Proft F, Chattaraj PK, Ayers PW, Torrent-Sucarrat M, Elango M, Subramanian V, Giri S, Geerlings P. Initial Hardness Response and Hardness Profiles in the Study of Woodward-Hoffmann Rules for Electrocyclizations. Journal of Chemical Theory and Computation. 4: 595-602. PMID 26620934 DOI: 10.1021/Ct700289P |
0.565 |
|
| 2008 |
Morell C, Ayers PW, Grand A, Gutiérrez-Oliva S, Toro-Labbé A. Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Deltaf(r). Physical Chemistry Chemical Physics : Pccp. 10: 7239-46. PMID 19060968 DOI: 10.1039/B810343G |
0.355 |
|
| 2008 |
Ayers PW, Parr RG. Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density. The Journal of Chemical Physics. 129: 054111. PMID 18698892 DOI: 10.1063/1.2957900 |
0.709 |
|
| 2008 |
Torrent-Sucarrat M, De Proft F, Geerlings P, Ayers PW. Do the local softness and hardness indicate the softest and hardest regions of a molecule? Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 8652-60. PMID 18671307 DOI: 10.1002/Chem.200800570 |
0.307 |
|
| 2008 |
Rodríguez JI, Thompson DC, Ayers PW, Köster AM. Numerical integration of exchange-correlation energies and potentials using transformed sparse grids. The Journal of Chemical Physics. 128: 224103. PMID 18554002 DOI: 10.1063/1.2931563 |
0.419 |
|
| 2008 |
Ayers PW, Parr RG. Local hardness equalization: exploiting the ambiguity. The Journal of Chemical Physics. 128: 184108. PMID 18532800 DOI: 10.1063/1.2918731 |
0.677 |
|
| 2008 |
Pérez P, Chamorro E, Ayers PW. Universal mathematical identities in density functional theory: results from three different spin-resolved representations. The Journal of Chemical Physics. 128: 204108. PMID 18513011 DOI: 10.1063/1.2916714 |
0.305 |
|
| 2008 |
Rodriguez JI, Thompson DC, Anderson JSM, Thomson JW, Ayers PW. A physically motivated sparse cubature scheme with applications to molecular density-functional theory Journal of Physics a: Mathematical and Theoretical. 41. DOI: 10.1088/1751-8113/41/36/365202 |
0.43 |
|
| 2008 |
Ayers PW. Constraints for hierarchies of many electron distribution functions Journal of Mathematical Chemistry. 44: 311-323. DOI: 10.1007/S10910-007-9261-7 |
0.342 |
|
| 2007 |
Anderson JS, Melin J, Ayers PW. Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 2. Application to Molecules Where Frontier Molecular Orbital Theory Fails. Journal of Chemical Theory and Computation. 3: 375-389. PMID 26637025 DOI: 10.1021/Ct6001658 |
0.42 |
|
| 2007 |
Anderson JS, Melin J, Ayers PW. Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 1. Theory and Derivation of a General-Purpose Reactivity Indicator. Journal of Chemical Theory and Computation. 3: 358-374. PMID 26637024 DOI: 10.1021/Ct600164J |
0.414 |
|
| 2007 |
Verstraelen T, Van Neck D, Ayers PW, Van Speybroeck V, Waroquier M. The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data. Journal of Chemical Theory and Computation. 3: 1420-34. PMID 26633214 DOI: 10.1021/Ct6002093 |
0.309 |
|
| 2007 |
Melin J, Ayers PW, Ortiz JV. Removing electrons can increase the electron density: a computational study of negative Fukui functions. The Journal of Physical Chemistry. A. 111: 10017-9. PMID 17880054 DOI: 10.1021/Jp075573D |
0.442 |
|
| 2007 |
Bultinck P, Fias S, Van Alsenoy C, Ayers PW, Carbó-Dorca R. Critical thoughts on computing atom condensed Fukui functions. The Journal of Chemical Physics. 127: 034102. PMID 17655426 DOI: 10.1063/1.2749518 |
0.391 |
|
| 2007 |
Ayers PW, Morell C, De Proft F, Geerlings P. Understanding the Woodward-Hoffmann rules by using changes in electron density. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 8240-7. PMID 17639522 DOI: 10.1002/Chem.200700365 |
0.453 |
|
| 2007 |
Chattaraj PK, Ayers PW, Melin J. Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions. Physical Chemistry Chemical Physics : Pccp. 9: 3853-6. PMID 17637976 DOI: 10.1039/B705742C |
0.515 |
|
| 2007 |
Sablon N, De Proft F, Ayers PW, Geerlings P. Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions. The Journal of Chemical Physics. 126: 224108. PMID 17581045 DOI: 10.1063/1.2736698 |
0.425 |
|
| 2007 |
Ayers PW, De Proft F, Borgoo A, Geerlings P. Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals. The Journal of Chemical Physics. 126: 224107. PMID 17581044 DOI: 10.1063/1.2736697 |
0.438 |
|
| 2007 |
Anderson JS, Ayers PW. Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator. Physical Chemistry Chemical Physics : Pccp. 9: 2371-8. PMID 17492100 DOI: 10.1039/B700960G |
0.326 |
|
| 2007 |
Bultinck P, Van Alsenoy C, Ayers PW, Carbó-Dorca R. Critical analysis and extension of the Hirshfeld atoms in molecules. The Journal of Chemical Physics. 126: 144111. PMID 17444705 DOI: 10.1063/1.2715563 |
0.352 |
|
| 2007 |
Ayers PW, Nagy A. Alternatives to the electron density for describing Coulomb systems. The Journal of Chemical Physics. 126: 144108. PMID 17444702 DOI: 10.1063/1.2718950 |
0.446 |
|
| 2007 |
Morrison RC, Ayers PW, Nagy A. Density scaling and relaxation of the Pauli principle. The Journal of Chemical Physics. 126: 124111. PMID 17411112 DOI: 10.1063/1.2711190 |
0.383 |
|
| 2007 |
Heaton-Burgess T, Ayers P, Yang W. Spin-potential functional formalism for current-carrying noncollinear magnetic systems. Physical Review Letters. 98: 036403. PMID 17358702 DOI: 10.1103/Physrevlett.98.036403 |
0.787 |
|
| 2007 |
Ayers PW. The physical basis of the hard/soft acid/base principle. Faraday Discussions. 135: 161-90; discussion 2. PMID 17328428 DOI: 10.1039/B606877D |
0.335 |
|
| 2007 |
Neck DV, Ayers PW. Necessary conditions for theN-representability of the second-order reduced density matrix: Upper bounds on thePandQmatrices Physical Review A. 75. DOI: 10.1103/Physreva.75.032502 |
0.337 |
|
| 2007 |
Ayers PW, Liu S. Necessary and sufficient conditions for theN-representability of density functionals Physical Review A. 75. DOI: 10.1103/Physreva.75.022514 |
0.62 |
|
| 2007 |
Ayers PW, De Proft F, Geerlings P. Comparison of the utility of the shape function and electron density for predicting periodic properties: Atomic ionization potentials Physical Review A. 75. DOI: 10.1103/Physreva.75.012508 |
0.413 |
|
| 2007 |
Dey BK, Ayers PW. Computing tunneling paths with the Hamilton–Jacobi equation and the fast marching method Molecular Physics. 105: 71-83. DOI: 10.1080/00268970601131999 |
0.317 |
|
| 2007 |
Geerlings P, Proft FD, Ayers PW. Chapter 1 Chemical reactivity and the shape function Theoretical and Computational Chemistry. 19: 1-17. DOI: 10.1016/S1380-7323(07)80002-1 |
0.458 |
|
| 2007 |
Ayers PW. Using reactivity indicators instead of the electron density to describe Coulomb systems Chemical Physics Letters. 438: 148-152. DOI: 10.1016/J.Cplett.2007.02.070 |
0.423 |
|
| 2007 |
Ayers PW. On the electronegativity nonlocality paradox Theoretical Chemistry Accounts. 118: 371-381. DOI: 10.1007/S00214-007-0277-7 |
0.419 |
|
| 2006 |
De Proft F, Ayers PW, Fias S, Geerlings P. Woodward-Hoffmann rules in density functional theory: initial hardness response. The Journal of Chemical Physics. 125: 214101. PMID 17166009 DOI: 10.1063/1.2387953 |
0.362 |
|
| 2006 |
Ayers PW. Can one oxidize an atom by reducing the molecule that contains it? Physical Chemistry Chemical Physics : Pccp. 8: 3387-90. PMID 16855716 DOI: 10.1039/B606167B |
0.339 |
|
| 2006 |
Ayers PW, Yang W. Legendre-transform functionals for spin-density-functional theory. The Journal of Chemical Physics. 124: 224108. PMID 16784264 DOI: 10.1063/1.2200884 |
0.658 |
|
| 2006 |
Ayers PW, Parr RG, Pearson RG. Elucidating the hard/soft acid/base principle: a perspective based on half-reactions. The Journal of Chemical Physics. 124: 194107. PMID 16729803 DOI: 10.1063/1.2196882 |
0.66 |
|
| 2006 |
Ayers PW, Golden S, Levy M. Generalizations of the Hohenberg-Kohn theorem: I. Legendre transform constructions of variational principles for density matrices and electron distribution functions. The Journal of Chemical Physics. 124: 054101. PMID 16468845 DOI: 10.1063/1.2006087 |
0.488 |
|
| 2006 |
Ayers PW. Using classical many-body structure to determine electronic structure: An approach usingk-electron distribution functions Physical Review A. 74. DOI: 10.1103/Physreva.74.042502 |
0.386 |
|
| 2006 |
Van Neck D, Verdonck S, Bonny G, Ayers PW, Waroquier M. Quasiparticle properties in a density-functional framework Physical Review A. 74. DOI: 10.1103/Physreva.74.042501 |
0.425 |
|
| 2006 |
Ayers PW. Axiomatic formulations of the Hohenberg-Kohn functional Physical Review A. 73. DOI: 10.1103/Physreva.73.012513 |
0.363 |
|
| 2006 |
Dey BK, Ayers PW. A Hamilton-Jacobi type equation for computing minimum potential energy paths Molecular Physics. 104: 541-558. DOI: 10.1080/00268970500460390 |
0.355 |
|
| 2006 |
Thompson DC, Liu Y, Ayers PW. A confined noninteracting many electron system: Accurate corrections to a statistical model Physics Letters, Section a: General, Atomic and Solid State Physics. 351: 439-445. DOI: 10.1016/J.Physleta.2005.11.034 |
0.352 |
|
| 2006 |
Ayers PW. The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons Journal of Mathematical Chemistry. 43: 285-303. DOI: 10.1007/S10910-006-9195-5 |
0.426 |
|
| 2006 |
Dey BK, Bothwell S, Ayers PW. Fast Marching Method for Calculating Reactive Trajectories for Chemical Reactions Journal of Mathematical Chemistry. 41: 1-25. DOI: 10.1007/S10910-006-9060-6 |
0.326 |
|
| 2006 |
Ayers PW, Melin J. Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem Theoretical Chemistry Accounts. 117: 371-381. DOI: 10.1007/S00214-006-0165-6 |
0.431 |
|
| 2006 |
Ayers PW. Information Theory, the Shape Function, and the Hirshfeld Atom Theoretical Chemistry Accounts. 115: 370-378. DOI: 10.1007/S00214-006-0121-5 |
0.408 |
|
| 2006 |
Ayers PW, Davidson ER. Necessary conditions for the N-representability of pair distribution functions International Journal of Quantum Chemistry. 106: 1487-1498. DOI: 10.1002/Qua.20880 |
0.412 |
|
| 2006 |
Thompson DC, Ayers PW. Thinking inside the box: Novel linear scaling algorithm for coulomb potential evaluation International Journal of Quantum Chemistry. 106: 787-794. DOI: 10.1002/Qua.20849 |
0.383 |
|
| 2005 |
Ayers PW, Anderson JS, Rodriguez JI, Jawed Z. Indices for predicting the quality of leaving groups. Physical Chemistry Chemical Physics : Pccp. 7: 1918-25. PMID 19787893 DOI: 10.1039/B500996K |
0.329 |
|
| 2005 |
Parr RG, Ayers PW, Nalewajski RF. What is an atom in a molecule? The Journal of Physical Chemistry. A. 109: 3957-9. PMID 16833715 DOI: 10.1021/Jp0404596 |
0.654 |
|
| 2005 |
Bartolotti LJ, Ayers PW. An example where orbital relaxation is an important contribution to the Fukui function. The Journal of Physical Chemistry. A. 109: 1146-51. PMID 16833424 DOI: 10.1021/Jp0462207 |
0.432 |
|
| 2005 |
Chattaraj PK, Ayers PW. The maximum hardness principle implies the hard/soft acid/base rule. The Journal of Chemical Physics. 123: 086101. PMID 16164330 DOI: 10.1063/1.2011395 |
0.48 |
|
| 2005 |
Ayers PW. An elementary derivation of the hard/soft-acid/base principle. The Journal of Chemical Physics. 122: 141102. PMID 15847508 DOI: 10.1063/1.1897374 |
0.316 |
|
| 2005 |
Ayers PW. Proof-of-principle functionals for the shape function Physical Review A. 71. DOI: 10.1103/Physreva.71.062506 |
0.435 |
|
| 2005 |
Ayers PW, Morrison RC, Parr RG. Fermi-Amaldi model for exchange-correlation: Atomic excitation energies from orbital energy differences Molecular Physics. 103: 2061-2072. DOI: 10.1080/00268970500130183 |
0.689 |
|
| 2005 |
Ayers PW. Generalized density functional theories using the k-electron densities: Development of kinetic energy functionals Journal of Mathematical Physics. 46: 062107. DOI: 10.1063/1.1922071 |
0.47 |
|
| 2005 |
Ayers PW, Levy M. Using the Kohn-Sham formalism in pair density-functional theories Chemical Physics Letters. 415: 211-216. DOI: 10.1016/J.Cplett.2005.08.059 |
0.549 |
|
| 2005 |
Ayers PW. Density bifunctional theory using the mass density and the charge density Theoretical Chemistry Accounts. 115: 253-256. DOI: 10.1007/S00214-005-0019-7 |
0.365 |
|
| 2005 |
Ayers PW, Levy MEL. Generalized density-functional theory : Conquering the N-representability problem with exact functionals for the electron pair density and the second-order reduced density matrix Journal of Chemical Sciences. 117: 507-514. DOI: 10.1007/Bf02708356 |
0.428 |
|
| 2005 |
Ayers PW. Electron localization functions and local measures of the covariance Journal of Chemical Sciences. 117: 441-454. DOI: 10.1007/Bf02708348 |
0.383 |
|
| 2005 |
Melin J, Ayers PW, Ortiz JV. The electron-propagator approach to conceptual density-functional theory Journal of Chemical Sciences. 117: 387-400. DOI: 10.1007/Bf02708342 |
0.404 |
|
| 2005 |
Ayers PW, Anderson JSM, Bartolotti LJ. Perturbative perspectives on the chemical reaction prediction problem International Journal of Quantum Chemistry. 101: 520-534. DOI: 10.1002/Qua.20307 |
0.411 |
|
| 2004 |
De Proft F, Ayers PW, Sen KD, Geerlings P. On the importance of the "density per particle" (shape function) in the density functional theory. The Journal of Chemical Physics. 120: 9969-73. PMID 15268015 DOI: 10.1063/1.1729856 |
0.452 |
|
| 2004 |
Yang W, Ayers PW, Wu Q. Potential functionals: dual to density functionals and solution to the v-representability problem. Physical Review Letters. 92: 146404. PMID 15089563 DOI: 10.1103/Physrevlett.92.146404 |
0.712 |
|
| 2004 |
Liu S, Ayers PW. Functional derivative of noninteracting kinetic energy density functional Physical Review A. 70. DOI: 10.1103/Physreva.70.022501 |
0.615 |
|
| 2004 |
Howard I, March N, Ayers P. Idempotent density matrix derived from a local potential V(r) in terms of HOMO and LUMO properties Chemical Physics Letters. 385: 231-232. DOI: 10.1016/J.Cplett.2003.12.094 |
0.346 |
|
| 2003 |
Wu Q, Ayers PW, Yang W. Density-functional theory calculations with correct long-range potentials The Journal of Chemical Physics. 119: 2978-2990. DOI: 10.1063/1.1590631 |
0.745 |
|
| 2003 |
Ayers PW. Generalized Christoffel?Darboux formulae and the frontier Kohn?Sham molecular orbitals Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 110: 267-275. DOI: 10.1007/S00214-003-0446-2 |
0.436 |
|
| 2003 |
Ayers PW, Parr RG. Sufficient Condition for Monotonic Electron Density Decay in Many-Electron Systems International Journal of Quantum Chemistry. 95: 877-881. DOI: 10.1002/Qua.10622 |
0.694 |
|
| 2002 |
Ayers PW, Morrison RC, Roy RK. Variational principles for describing chemical reactions: Condensed reactivity indices The Journal of Chemical Physics. 116: 8731-8744. DOI: 10.1063/1.1467338 |
0.448 |
|
| 2002 |
Parr RG, Ayers PW. Representing potential energy functions by expansions in orthogonal polynomials. Generalized SPF potentials Journal of Physical Chemistry A. 106: 5060-5062. DOI: 10.1021/Jp020241O |
0.634 |
|
| 2002 |
Ayers PW, Parr RG, Nagy A. Local kinetic energy and local temperature in the density-functional theory of electronic structure International Journal of Quantum Chemistry. 90: 309-326. DOI: 10.1002/Qua.989 |
0.722 |
|
| 2001 |
Ayers PW, Parr RG. Variational principles for describing chemical reactions. Reactivity indices based on the external potential. Journal of the American Chemical Society. 123: 2007-17. PMID 11456823 DOI: 10.1021/Ja002966G |
0.687 |
|
| 2001 |
Ayers PW, Levy M. Sum rules for exchange and correlation potentials Journal of Chemical Physics. 115: 4438-4443. DOI: 10.1063/1.1379333 |
0.409 |
|
| 2001 |
Ayers PW. Strategies for computing chemical reactivity indices Theoretical Chemistry Accounts. 106: 271-279. DOI: 10.1007/Pl00012385 |
0.43 |
|
| 2000 |
Yang W, Zhang Y, Ayers PW. Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory Physical Review Letters. 84: 5172-5. PMID 10990895 DOI: 10.1103/Physrevlett.84.5172 |
0.774 |
|
| 2000 |
Ayers PW. Atoms in molecules, an axiomatic approach. I. Maximum transferability The Journal of Chemical Physics. 113: 10886-10898. DOI: 10.1063/1.1327268 |
0.342 |
|
| 2000 |
Ayers PW, Parr RG. A theoretical perspective on the bond length rule of Grochala, Albrecht, Hoffmann Journal of Physical Chemistry A. 104: 2211-2220. DOI: 10.1021/Jp9935079 |
0.656 |
|
| 2000 |
Ayers PW, Levy M. Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity" Theoretical Chemistry Accounts. 103: 353-360. DOI: 10.1007/S002149900093 |
0.526 |
|
| 1999 |
Liu S, Ayers PW, Parr RG. Alternative definition of exchange-correlation charge in density functional theory The Journal of Chemical Physics. 111: 6197-6203. DOI: 10.1063/1.479924 |
0.525 |
|
| 1999 |
Liu S, Ayers PW, Parr RG. Alternative definition of exchange-correlation charge in density functional theory Journal of Chemical Physics. 111: 6197-6203. DOI: 10.1063/1.479924 |
0.749 |
|
| 1998 |
Ayers PW, Day OW, Morrison RC. Analysis of density functionals and their density tails in H2 International Journal of Quantum Chemistry. 69: 541-550. DOI: 10.1002/(Sici)1097-461X(1998)69:4<541::Aid-Qua11>3.0.Co;2-2 |
0.343 |
|
| 1995 |
Morrison RC, Ayers PW. Generalized overlap amplitudes using the extended Koopmans’ theorem for Be The Journal of Chemical Physics. 103: 6556-6561. DOI: 10.1063/1.470382 |
0.302 |
|
| Show low-probability matches. |
