Weitao Yang | Scholar Profiles and Rankings

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LibSC: Library for Scaling Correction Methods in Density Functional Theory (journal article) Mei, Yuncai \| Yu, Jincheng \| Chen, Zehua \| Su, Neil Qiang \| Yang, Weitao Journal of Chemical Theory and Computation, volume 18, issue 2, pages 840-850 (2022). 10.1021/acs.jctc.1c01058 Cited by (3) \| Cite \| Source
Multireference Density Functional Theory for Describing Ground and Excited States with Renormalized Singles (journal article) Li, Jiachen \| Chen, Zehua \| Yang, Weitao The Journal of Physical Chemistry Letters, volume 13, issue 3, pages 894-903 (2022). 10.1021/acs.jpclett.1c03913 Cited by (3) \| Cite \| Source
Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface (journal article) Lin, Shichen \| Peng, Daoling \| Yang, Weitao \| Gu, Feng Long \| Lan, Zhenggang The Journal of Chemical Physics, volume 155, issue 21 (2021). 10.1063/5.0067176 Cited by (2) \| Cite \| Source
Mechanism of Reduction of an Aminyl Radical Intermediate in the Radical SAM GTP 3′,8-Cyclase MoaA (journal article) Pang, Haoran \| Walker, Lindsey M. \| Silakov, Alexey \| Zhang, Pan \| Yang, Weitao \| Elliott, Sean J. \| Yokoyama, Kenichi Journal of the American Chemical Society, volume 143, issue 34, pages 13835-13844 (2021). 10.1021/jacs.1c06268 Cited by (4) \| Cite \| Source
Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory (journal article) Mei, Yuncai \| Chen, Zehua \| Yang, Weitao The Journal of Physical Chemistry Letters, volume 12, issue 30, pages 7236-7244 (2021). 10.1021/acs.jpclett.1c01962 Cited by (4) \| Cite \| Source
Renormalized Singles Green’s Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation (journal article) Li, Jiachen \| Chen, Zehua \| Yang, Weitao The Journal of Physical Chemistry Letters, volume 12, issue 26, pages 6203-6210 (2021). 10.1021/acs.jpclett.1c01723 Cited by (8) \| Cite \| Source
Describing polymer polarizability with localized orbital scaling correction in density functional theory (journal article) Mei, Yuncai \| Yang, Nathan \| Yang, Weitao The Journal of Chemical Physics, volume 154, issue 5 (2021). 10.1063/5.0035883 Cited by (6) \| Cite \| Source
Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach (journal article) Yang, Xiaolong \| Zheng, Xiao \| Yang, Weitao Frontiers in Chemistry, volume 8 (2020). 10.3389/fchem.2020.588808 Cited by (2) \| Cite \| Source
New density-functional approximations and beyond: general discussion (journal article) Brandenburg, Jan Gerit \| Burke, Kieron \| Cancio, Antonio \| Erhard, Jannis \| Fromager, Emmanuel \| Ghosal, Abhisek \| Gidopoulos, Nikitas \| Gori-Giorgi, Paola \| Helgaker, Trygve \| Hourahine, Ben \| ... \| Yang, Weitao Faraday Discussions, volume 224 (2020). 10.1039/D0FD90023K Cited by (1) \| Cite \| Source
New approaches to study excited states in density functional theory: general discussion (journal article) Brandenburg, Jan Gerit \| Burke, Kieron \| Fromager, Emmanuel \| Gatti, Matteo \| Giarrusso, Sara \| Gidopoulos, Nikitas I. \| Gori-Giorgi, Paola \| Gowland, Duncan \| Helgaker, Trygve \| Hodgson, Matthew J. P. \| ... \| Yang, Weitao Faraday Discussions, volume 224 (2020). 10.1039/D0FD90026E Cited by (2) \| Cite \| Source
Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory (journal article) Jin, Ye \| Su, Neil Qiang \| Chen, Zehua \| Yang, Weitao Faraday Discussions, volume 224 (2020). 10.1039/D0FD00102C Cited by (6) \| Cite \| Source
Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory (journal article) Mei, Yuncai \| Chen, Zehua \| Yang, Weitao The Journal of Physical Chemistry Letters, volume 11, issue 23, pages 10269-10277 (2020). 10.1021/acs.jpclett.0c03133 Cited by (14) \| Cite \| Source
Piecewise All-Atom SMD Simulations Reveal Key Secondary Structures in Luciferase Unfolding Pathway (journal article) Zhang, Pan \| Wang, David \| Yang, Weitao \| Marszalek, Piotr E. Biophysical Journal, volume 119, issue 11, pages 2251-2261 (2020). 10.1016/j.bpj.2020.10.023 Cited by (2) \| Cite \| Source
Investigation of single event effect in 28-nm system-on-chip with multi patterns* (journal article) Yang, Wei-Tao \| Li, Yong-Hong \| Guo, Ya-Xin \| Zhao, Hao-Yu \| Li, Yang \| Li, Pei \| He, Chao-Hui \| Guo, Gang \| Liu, Jie \| Yang, Sheng-Sheng \| An, Heng Chinese Physics B, volume 29, issue 10, pages 108504- (2020). 10.1088/1674-1056/ab99b8 Cited by (3) \| Cite \| Source
Arene Substitution Design for Controlled Conformational Changes of Dibenzocycloocta-1,5-dienes (journal article) Fu, Wenxin \| Alam, Todd M. \| Li, Jiachen \| Bustamante, Jacqueline \| Lien, Thanh \| Adams, Ralph W. \| Teat, Simon J. \| Stokes, Benjamin J. \| Yang, Weitao \| Liu, Yi \| Lu, Jennifer Q. Journal of the American Chemical Society, volume 142, issue 39, pages 16651-16660 (2020). 10.1021/jacs.0c06579 Cited by (9) \| Cite \| Source
Mechanism of Rate Acceleration of Radical C–C Bond Formation Reaction by a Radical SAM GTP 3′,8-Cyclase (journal article) Pang, Haoran \| Lilla, Edward A. \| Zhang, Pan \| Zhang, Du \| Shields, Thomas P. \| Scott, Lincoln G. \| Yang, Weitao \| Yokoyama, Kenichi Journal of the American Chemical Society, volume 142, issue 20, pages 9314-9326 (2020). 10.1021/jacs.0c01200 Cited by (13) \| Cite \| Source
Cobalt(II)‐Catalyzed [4+2] Annulation of Picolinamides with Alkynes via C−H Bond Activation (journal article) Yao, Yongqi \| Lin, Qifu \| Yang, Wen \| Yang, Weitao \| Gu, Fenglong \| Guo, Wei \| Yang, Dingqiao Chemistry – A European Journal, volume 26, issue 25, pages 5607-5610 (2020). 10.1002/chem.202000411 Cited by (9) \| Cite \| Source
Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections (journal article) Jin, Ye \| Ru, Xuyan \| Su, Neil Qiang \| Mei, Yuncai \| Beratan, David N. \| Zhang, Peng \| Yang, Weitao The Journal of Physical Chemistry B, volume 124, issue 16, pages 3428-3435 (2020). 10.1021/acs.jpcb.0c03112 Cited by (5) \| Cite \| Source
Engineering Substrate Interaction To Improve Hydrogen Evolution Catalysis of Monolayer MoS2 Films beyond Pt (journal article) Li, Guoqing \| Chen, Zehua \| Li, Yifan \| Zhang, Du \| Yang, Weitao \| Liu, Yuanyue \| Cao, Linyou ACS Nano, volume 14, issue 2, pages 1707-1714 (2020). 10.1021/acsnano.9b07324 Cited by (67) \| Cite \| Source
Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach (journal article) Su, Neil Qiang \| Mahler, Aaron \| Yang, Weitao The Journal of Physical Chemistry Letters, volume 11, issue 4, pages 1528-1535 (2020). 10.1021/acs.jpclett.9b03888 Cited by (20) \| Cite \| Source

Title	Investigators	Year	Expiration	Amount
Development and Applications of Density Functional Methods for Large Systems	Yang, Weitao	06-01-2019	05-31-2022	$480,000
Development & Applications of Density Functional Methods	Yang, Weitao	07-01-2014	06-30-2017	$450,000
Development and Applications of Density Functional Methods for Large Systems	Yang, Weitao	08-15-2006	07-31-2009	$410,000
Development and Applications of Density Functional Methods for Large Systems	Yang, Weitao	07-01-2003	06-30-2007	$396,000
Development and Applications of Density Functional Methods for Large Systems	Yang, Weitao	03-15-1998	02-28-2002	$260,200
Symposium on Density Functional Theory and Applications --A Satellite Symposium of the 9th International Congress of Quantum Chemistry	Yang, Weitao	03-01-1997	02-28-1998	$15,000
The Divide-and-Conquer Density-Functional Approach for Large Molecules and for Molecules on Surfaces	Yang, Weitao	02-01-1995	01-31-1998	$195,020
Applying Density-Functional Theory to Large Molecules: Theoretical and Computational Development	Yang, Weitao	07-01-1991	12-31-1993	$92,700

Title	Investigators	Year	Cost	Agency
QUANTUM MECHANICAL CALCULATIONS ON LARGE MOLECULES	Yang, Weitao	1997	$37,878	NATIONAL CENTER FOR RESEARCH RESOURCES
STRUCTURE &ACTIVITY OF CYTIDINE DEAMINASE BY QUANTUM MECHANICS &DYNAMICS	Yang, Weitao	1997	$37,878	NATIONAL CENTER FOR RESEARCH RESOURCES