Articles with public access mandates - Weitao YangLearn more
Not available anywhere: 18
Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
W Yang, AJ Cohen, P Mori-Sanchez
The Journal of chemical physics 136 (20), 204111, 2012
Mandates: Government of Spain
Analytical evaluation of Fukui functions and real-space linear response function
W Yang, AJ Cohen, F De Proft, P Geerlings
The Journal of chemical physics 136 (14), 144110, 2012
Mandates: Research Foundation (Flanders)
Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains
X Zheng, M Liu, ER Johnson, J Contreras-García, W Yang
The Journal of chemical physics 137 (21), 214106, 2012
Mandates: Government of Spain
Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals
NQ Su, W Yang, P Mori-Sánchez, X Xu
The Journal of Physical Chemistry A, 2014
Mandates: National Natural Science Foundation of China, Government of Spain
Challenges with range-separated exchange-correlation functionals in time-dependent density functional theory calculations
G Cui, W Yang
Molecular Physics 108 (19-20), 2745-2750, 2010
Mandates: US National Institutes of Health
Characterization of a Photoswitching Chelator with Light-Modulated Geometric, Electronic, and Metal-Binding Properties
AT Franks, D Peng, W Yang, KJ Franz
Inorganic chemistry 53 (3), 1397-1405, 2014
Mandates: Wellcome Trust
1, 3-Dipolar cycloaddition of nitrones to oxa (aza) bicyclic alkenes
Y Yao, W Yang, Q Lin, W Yang, H Li, L Wang, F Gu, D Yang
Organic Chemistry Frontiers 6 (19), 3360-3364, 2019
Mandates: National Natural Science Foundation of China
Density-Functional Errors in Alkanes: A Real-Space Perspective
ER Johnson, J Contreras-García, W Yang
Journal of Chemical Theory and Computation 8 (8), 2676-2681, 2012
Mandates: Government of Spain
Photocatalytic activity and the radiative lifetimes of excitons via an ab initio approach
L Hu, C Xu, L Peng, FL Gu, W Yang
Journal of Materials Chemistry A 6 (31), 15027-15032, 2018
Mandates: National Natural Science Foundation of China
Radical Addition of Thiols to Oxa (aza) bicyclic Alkenes in Water
Y Yao, W Yang, C Wang, F Gu, W Yang, D Yang
Asian Journal of Organic Chemistry, 2019
Mandates: National Natural Science Foundation of China
Contributions of pauli repulsions to the energetics and physical properties computed in QM/MM methods
Y Jin, ER Johnson, X Hu, W Yang, H Hu
Journal of computational chemistry 34 (27), 2380-2388, 2013
Mandates: Research Grants Council, Hong Kong
Cobalt (II)‐Catalyzed [4+ 2] Annulation of Picolinamides with Alkynes via C− H Bond Activation
Y Yao, Q Lin, W Yang, W Yang, F Gu, W Guo, D Yang
Chemistry–A European Journal, 2020
Mandates: National Natural Science Foundation of China
Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies
DD Zhang, X Yang, X Zheng, W Yang
Molecular Physics, 1-8, 2017
Mandates: US National Science Foundation, National Natural Science Foundation of China
A Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Non-Orthogonal Localized Molecular Orbitals
S Li, L Hu, L Peng, W Yang, FL Gu
Journal of Chemical Theory and Computation, 2015
Mandates: National Natural Science Foundation of China
Field Electron Emission Images Far Away from a Semi-Infinitely Long Emitter: A Multiscale Simulation
W Wang, W Yang, Z Li
The Journal of Physical Chemistry C 122 (48), 27754-27760, 2018
Mandates: National Natural Science Foundation of China
Time-Dependent Coupled Perturbed Hartree–Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper) Polarizabilities with Nonorthogonal Localized …
D Peng, S Li, L Peng, FL Gu, W Yang
Journal of chemical theory and computation 13 (9), 4101-4112, 2017
Mandates: National Natural Science Foundation of China
Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé Approximation
H Hu, W Yang, S Liu
Journal of Chemical Theory and Computation 19 (15), 5142-5150, 2023
Mandates: US National Institutes of Health
Angular momentum dependent field emission energy distribution
W Wang, Z Li, W Yang
2015 28th International Vacuum Nanoelectronics Conference (IVNC), 30-31, 2015
Mandates: National Natural Science Foundation of China
Available somewhere: 124
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
Mandates: US National Institutes of Health
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
Mandates: US National Institutes of Health
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