Weitao Yang
Weitao Yang
Philip Handler Professor, Department of Chemistry, Duke University
Adresse e-mail validée de duke.edu - Page d'accueil
TitreCitée parAnnée
Development of the Colle-Salvetti correlation-energy formula
C Lee, W Yang, RG Parr
PHYSICAL REVIEW B 37 (2), 1, 1988
83267*1988
Density–Functional Theory of Atoms and Molecules, International Series of Monographs on Chemistry, vol. 16
RG Parr, W Yang
Breslow, R, 160-180, 1989
21044*1989
Density-functional theory of atoms and molecules
RG Parr, W Yang
Oxford university press, 1989
21034*1989
Revealing noncovalent interactions
ER Johnson, S Keinan, P Mori-Sanchez, J Contreras-Garcia, AJ Cohen, ...
Journal of the American Chemical Society 132 (18), 6498-6506, 2010
24762010
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
23151984
Comment on “Generalized gradient approximation made simple”
APBE revPBE Exact
1870*1998
Insights into current limitations of density functional theory
AJ Cohen, P Mori-Sánchez, W Yang
Science 321 (5890), 792-794, 2008
17362008
Challenges for density functional theory
AJ Cohen, P Mori-Sánchez, W Yang
Chemical reviews 112 (1), 289-320, 2011
14162011
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
13491986
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
12301985
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
11922011
Direct calculation of electron density in density-functional theory
W Yang
Physical Review Letters 66 (11), 1438, 1991
9971991
Density-functional theory of the electronic structure of molecules
RG Parr, W Yang
Annual Review of Physical Chemistry 46 (1), 701-728, 1995
8491995
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
8172002
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
8112008
Custom Search 2
DM York, TS Lee, GM Giambasu, A Moser, K Nam, C Silva-Lopez, ...
ACS Symposium Series 712, 275-287, 1998
692*1998
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
5521995
A pseudobond approach to combining quantum mechanical and molecular mechanical methods
Y Zhang, TS Lee, W Yang
The Journal of chemical physics 110 (1), 46-54, 1999
5301999
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
5212006
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
4941998
Le système ne peut pas réaliser cette opération maintenant. Veuillez réessayer plus tard.
Articles 1–20