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James S. M. Anderson
James S. M. Anderson
Chemistry
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Perturbative perspectives on the chemical reaction prediction problem
PW Ayers, JSM Anderson, LJ Bartolotti
International Journal of Quantum Chemistry 101 (5), 520-534, 2005
4662005
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
1492005
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
1372007
How ambiguous is the local kinetic energy?
JSM Anderson, PW Ayers, JIR Hernandez
The Journal of Physical Chemistry A 114 (33), 8884-8895, 2010
1182010
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
1042007
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
382007
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), 244105, 2009
362009
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 (7), 2779-2783, 2013
352013
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
292013
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
272011
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 (3), 1-7, 2014
212014
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
182013
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
172010
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
132008
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
112017
On the size-consistency of the reduced-density-matrix method and the unitary invariant diagonal N-representability conditions
M Nakata, JSM Anderson
AIP advances 2 (3), 032125, 2012
112012
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
92019
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
92018
Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number
M Levy, JSM Anderson, FH Zadeh, PW Ayers
The Journal of Chemical Physics 140 (18), 164902, 2014
92014
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
72021
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