| Perturbative perspectives on the chemical reaction prediction problem PW Ayers, JSM Anderson, LJ Bartolotti International Journal of Quantum Chemistry 101 (5), 520-534, 2005 | 553 | 2005 |
| Conceptual density-functional theory for general chemical reactions, including those that are neither charge-nor frontier-orbital-controlled. 1. Theory and derivation of a … JSM Anderson, J Melin, PW Ayers Journal of Chemical Theory and Computation 3 (2), 358-374, 2007 | 163 | 2007 |
| Indices for predicting the quality of leaving groups PW Ayers, JSM Anderson, JI Rodriguez, Z Jawed Physical Chemistry Chemical Physics 7 (9), 1918-1925, 2005 | 162 | 2005 |
| How ambiguous is the local kinetic energy? JSM Anderson, PW Ayers, JIR Hernandez The Journal of Physical Chemistry A 114 (33), 8884-8895, 2010 | 152 | 2010 |
| Conceptual density-functional theory for general chemical reactions, including those that are neither charge-nor frontier-orbital-controlled. 2. Application to molecules where … JSM Anderson, J Melin, PW Ayers Journal of Chemical Theory and Computation 3 (2), 375-389, 2007 | 121 | 2007 |
| Relationships between the third-order reactivity indicators in chemical density-functional theory C Cárdenas, E Echegaray, D Chakraborty, JSM Anderson, PW Ayers The Journal of chemical physics 130 (24), 2009 | 49 | 2009 |
| In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity E Echegaray, C Cárdenas, S Rabi, N Rabi, S Lee, FH Zadeh, ... Journal of molecular modeling 19, 2779-2783, 2013 | 48 | 2013 |
| Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator JSM Anderson, PW Ayers Physical Chemistry Chemical Physics 9 (19), 2371-2378, 2007 | 47 | 2007 |
| The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions JR Maza, S Jenkins, SR Kirk, JSM Anderson, PW Ayers Physical Chemistry Chemical Physics 15 (41), 17823-17836, 2013 | 46 | 2013 |
| Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian JSM Anderson, PW Ayers The Journal of Physical Chemistry A 115 (45), 13001-13006, 2011 | 36 | 2011 |
| In pursuit of negative Fukui functions: molecules with very small band gaps E Echegaray, S Rabi, C Cárdenas, FH Zadeh, N Rabi, S Lee, ... Journal of molecular modeling 20, 1-7, 2014 | 28 | 2014 |
| The second-order reduced density matrix method and the two-dimensional Hubbard model JSM Anderson, M Nakata, R Igarashi, K Fujisawa, M Yamashita Computational and Theoretical Chemistry 1003, 22-27, 2013 | 23 | 2013 |
| Predicting the quality of leaving groups in organic chemistry: tests against experimental data JSM Anderson, Y Liu, JW Thomson, PW Ayers Journal of Molecular Structure: THEOCHEM 943 (1-3), 168-177, 2010 | 18 | 2010 |
| Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties JSM Anderson, JI Rodríguez, PW Ayers, AW Götz Journal of computational chemistry 38 (2), 81-86, 2017 | 17 | 2017 |
| Advances in quantum chemical topology beyond QTAIM JI Rodriguez, F Cortés-Guzmán, JSM Anderson Elsevier, 2022 | 16 | 2022 |
| Predicting the Mass Spectra of Environmental Pollutants Using Computational Chemistry: A Case Study and Critical Evaluation SA Schreckenbach, JSM Anderson, J Koopman, S Grimme, MJ Simpson, ... Journal of the American Society for Mass Spectrometry 32 (6), 1508-1518, 2021 | 16 | 2021 |
| Breaking the curse of dimension for the electronic Schrödinger equation with functional analysis JSM Anderson, F Heidar-Zadeh, PW Ayers Computational and Theoretical Chemistry 1142, 66-77, 2018 | 16 | 2018 |
| A physically motivated sparse cubature scheme with applications to molecular density-functional theory JI Rodriguez, DC Thompson, JSM Anderson, JW Thomson, PW Ayers Journal of Physics A: Mathematical and Theoretical 41 (36), 365202, 2008 | 16 | 2008 |
| Molecular QTAIM topology is sensitive to relativistic corrections JSM Anderson, JI Rodríguez, PW Ayers, DE Trujillo‐González, AW Götz, ... Chemistry–A European Journal 25 (10), 2538-2544, 2019 | 13 | 2019 |
| A reference‐free stockholder partitioning method based on the force on electrons S Fias, F Heidar‐Zadeh, JSM Anderson, PW Ayers, RG Parr Journal of Computational Chemistry 39 (17), 1044-1050, 2018 | 13 | 2018 |
