Zobrazeno 1 - 10
of 282
pro vyhledávání: '"Robert G. Parr"'
Autor:
Robert G. Parr, Yang Weitao
This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and
Publikováno v:
Journal of Computational Chemistry. 39:1044-1050
We argue that when one divides a molecular property into atom-in-a-molecule contributions, one should perform the division based on the property density of the quantity being partitioned. This is opposition to the normal approach, where the electron
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ab04fabe0aa16a087fd441bef7bebc0
https://doi.org/10.1002/jcc.25114
https://doi.org/10.1002/jcc.25114
Publikováno v:
Correlations in Condensed Matter under Extreme Conditions ISBN: 9783319536637
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a6dc0a20e9a1fb620b5741c1c8df5a9b
https://doi.org/10.1007/978-3-319-53664-4_22
https://doi.org/10.1007/978-3-319-53664-4_22
Autor:
James S. M. Anderson, K. Dikmenli, Nataly Rabi, Farnaz Heidar-Zadeh, Eleonora Echegaray, Paul W. Ayers, Robert G. Parr, Alejandro Toro-Labbé, Sandra Rabi, Carlos Cárdenas
Publikováno v:
Correlations in Condensed Matter under Extreme Conditions ISBN: 9783319536637
We show that the orbital relaxation contribution to the Fukui function, first derived by Yang, Parr, and Pucci in 1984, is decisive for predicting redox-induced electron transfer. Specifically, we study a dinuclear cobalt complex which has been shown
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b6c2edd8c0c87d3a70561116075111d3
https://doi.org/10.1007/978-3-319-53664-4_19
https://doi.org/10.1007/978-3-319-53664-4_19
Autor:
Robert G. Parr
Publikováno v:
International Journal of Quantum Chemistry. 12:29-37
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d770c0f4a27c657741426b87b59e17fd
https://doi.org/10.1002/qua.560120808
https://doi.org/10.1002/qua.560120808
Autor:
Robert G. Parr
Publikováno v:
International Journal of Quantum Chemistry. 7:123-126
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a472d665f22b4ac1c919861772f7a58
https://doi.org/10.1002/qua.560070717
https://doi.org/10.1002/qua.560070717
Autor:
Robert G. Parr, Shubin Liu
Publikováno v:
The Journal of Physical Chemistry A. 111:10422-10425
Ground-state atomic correlation energies, and their kinetic energy and potential energy components, are shown to be well-represented by empirical formulas of the form CNrho(0)Z(-gamma), where C and gamma are constants that are largely invariant withi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::991ce284f07cc9eb5d89910a9fe30ac8
https://doi.org/10.1021/jp073322z
https://doi.org/10.1021/jp073322z
Publikováno v:
Molecular Physics. 103:2061-2072
Motivated by recent work on asymptotic correct exchange-correlation potentials, this paper investigates properties of the Fermi-Amaldi model for the exchange-correlation potential. It compares atomic excitation energies for Hydrogen through Argon to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da36ed62962a529697b8df939e520527
https://doi.org/10.1080/00268970500130183
https://doi.org/10.1080/00268970500130183
Autor:
Robert G. Parr, Paul W. Ayers
Publikováno v:
International Journal of Quantum Chemistry. 95:877-881
For one-electron systems, if the external potential increases monotonically from the nucleus the ground-state electron density is monotonic. For two-electron densities, similar results hold for the Kohn–Sham potential. Similarly, for many-electron
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f43de0f3fbc21cb72a45a5cd8572ad6
https://doi.org/10.1002/qua.10622
https://doi.org/10.1002/qua.10622
Publikováno v:
International Journal of Quantum Chemistry. 90:309-326
Various thermodynamic elements of the density functional theory of electronic structure are reviewed and clarified. Detailed argumentation is given for the particular “del dot del” definition of the local kinetic energy density and local temperat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ef2d6b0aeaf1161f034dcea698e04bd
https://doi.org/10.1002/qua.989
https://doi.org/10.1002/qua.989