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 | 107925 | 1988 |
Density Functional Theory of Atoms and Molecules RG Parr, W Yang | 27142* | |
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 | 7238 | 2010 |
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 | 3673 | 1984 |
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 | 3316 | 2011 |
Comment on “Generalized gradient approximation made simple” Y Zhang, W Yang Physical Review Letters 80 (4), 890, 1998 | 3234 | 1998 |
Insights into current limitations of density functional theory AJ Cohen, P Mori-Sánchez, W Yang Science 321 (5890), 792-794, 2008 | 2754 | 2008 |
Challenges for density functional theory AJ Cohen, P Mori-Sánchez, W Yang Chemical reviews 112 (1), 289-320, 2012 | 2657 | 2012 |
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 | 2022 | 1986 |
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 | 1952 | 1985 |
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 | 1338 | 2008 |
Direct calculation of electron density in density-functional theory W Yang Physical Review Letters 66 (11), 1438, 1991 | 1209 | 1991 |
Density-functional theory of the electronic structure of molecules RG Parr, W Yang Annual Review of Physical Chemistry 46 (1), 701-728, 1995 | 1192 | 1995 |
Custom Search 2 DM York, TS Lee, GM Giambasu, A Moser, K Nam, C Silva-Lopez, ... ACS Symposium Series 712, 275-287, 1998 | 1156* | 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 | 999 | 2002 |
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 | 835 | 2006 |
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 | 773 | 2014 |
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 | 756 | 2016 |
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 | 672 | 1998 |
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 | 655 | 2008 |