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Weitao Yang
Weitao Yang
Philip Handler Professor, Department of Chemistry, Duke University
Overená e-mailová adresa na: duke.edu - Domovská stránka
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Citované v
Citované v
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
C Lee, W Yang, RG Parr
Physical review B 37 (2), 785, 1988
1127711988
Revealing noncovalent interactions
ER Johnson, S Keinan, P Mori-Sánchez, J Contreras-García, AJ Cohen, ...
Journal of the American Chemical Society 132 (18), 6498-6506, 2010
80892010
Density functional approach to the frontier-electron theory of chemical reactivity
RG Parr, W Yang
Journal of the American Chemical Society 106 (14), 4049-4050, 1984
39171984
NCIPLOT: a program for plotting noncovalent interaction regions
J Contreras-García, ER Johnson, S Keinan, R Chaudret, JP Piquemal, ...
Journal of chemical theory and computation 7 (3), 625-632, 2011
36312011
Comment on “Generalized gradient approximation made simple”
Y Zhang, W Yang
Physical Review Letters 80 (4), 890, 1998
36041998
Insights into current limitations of density functional theory
AJ Cohen, P Mori-Sánchez, W Yang
Science 321 (5890), 792-794, 2008
28782008
Challenges for density functional theory
AJ Cohen, P Mori-Sánchez, W Yang
Chemical reviews 112 (1), 289-320, 2012
28372012
The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines
W Yang, WJ Mortier
Journal of the American Chemical Society 108 (19), 5708-5711, 1986
21111986
Hardness, softness, and the fukui function in the electronic theory of metals and catalysis
W Yang, RG Parr
Proceedings of the National Academy of Sciences 82 (20), 6723-6726, 1985
20391985
Localization and delocalization errors in density functional theory and implications for band-gap prediction
P Mori-Sánchez, AJ Cohen, W Yang
Physical review letters 100 (14), 146401, 2008
14072008
Density-functional theory of the electronic structure of molecules
RG Parr, W Yang
Annual Review of Physical Chemistry 46 (1), 701-728, 1995
12761995
Direct calculation of electron density in density-functional theory
W Yang
Physical Review Letters 66 (11), 1438, 1991
12241991
Custom Search 2
DM York, TS Lee, GM Giambasu, A Moser, K Nam, C Silva-Lopez, ...
ACS Symposium Series 712, 275-287, 1998
1199*1998
Empirical correction to density functional theory for van der Waals interactions
Q Wu, W Yang
The Journal of chemical physics 116 (2), 515-524, 2002
10362002
Many-electron self-interaction error in approximate density functionals
P Mori-Sánchez, AJ Cohen, W Yang
The Journal of chemical physics 125 (20), 201102, 2006
8672006
All The Catalytic Active Sites of MoS2 for Hydrogen Evolution
G Li, D Zhang, Q Qiao, Y Yu, D Peterson, A Zafar, R Kumar, S Curtarolo, ...
Journal of the American Chemical Society 138 (51), 16632-16638, 2016
8262016
Layer-Dependent Electrocatalysis of MoS2 for Hydrogen Evolution
Y Yu, SY Huang, Y Li, SN Steinmann, W Yang, L Cao
Nano letters 14 (2), 553-558, 2014
8052014
A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
Y Zhang, W Yang
The Journal of chemical physics 109 (7), 2604-2608, 1998
6891998
Fractional charge perspective on the band gap in density-functional theory
AJ Cohen, P Mori-Sánchez, W Yang
Physical Review B 77 (11), 115123, 2008
6862008
A density‐matrix divide‐and‐conquer approach for electronic structure calculations of large molecules
W Yang, TS Lee
The Journal of chemical physics 103 (13), 5674-5678, 1995
6521995
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Články 1–20