Weitao Yang

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 58

Top Topics

Density Functional Theory

Machine Learning

Electron Transfer

Top Venues

The journal of physical chemistry letters

Journal of chemical theory and computation

The journal of physical chemistry. A

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Kai-Yuan Kuan, Shu-Hao Yeh, Weitao Yang, Chao-Ping Hsu
Excited-State Charge Transfer Coupling from Quasiparticle Energy Density Functional Theory. The journal of physical chemistry letters 15 (23) (2024)
Jiachen Li, Weitao Yang
Chemical Potentials and the One-Electron Hamiltonian of the Second-Order Perturbation Theory from the Functional Derivative Approach. The journal of physical chemistry. A (2024)
Sampreeti Bhattacharya, Jiachen Li, Weitao Yang, Yosuke Kanai
BSE@ GW Prediction of Charge Transfer Exciton in Molecular Complexes: Assessment of Self-Energy and Exchange-Correlation Dependence. The journal of physical chemistry. A 128 (29) (2024)
Kai-Yuan Kuan, Shu-Hao Yeh, Weitao Yang, Chao-Ping Hsu
Excited-State Charge Transfer Coupling from Quasiparticle Energy Density Functional Theory. The journal of physical chemistry letters (2024)
Jiachen Li, Yu Jin, Jincheng Yu, Weitao Yang, Tianyu Zhu
Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Phase Approximation Calculations. The journal of physical chemistry letters (2024)
Kai-Yuan Kuan, Shu-Hao Yeh, Weitao Yang, Chao-Ping Hsu
Excited-State Charge Transfer Coupling from Quasiparticle Energy Density Functional Theory. The journal of physical chemistry letters 15 (23) (2024)
Jiachen Li, Weitao Yang
Chemical Potentials and the One-Electron Hamiltonian of the Second-Order Perturbation Theory from the Functional Derivative Approach. The journal of physical chemistry. A 128 (24) (2024)
Jiachen Li, Yu Jin, Jincheng Yu, Weitao Yang, Tianyu Zhu
Particle-Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects. Journal of chemical theory and computation (2024)
Jiachen Li, Yu Jin, Jincheng Yu, Weitao Yang, Tianyu Zhu
Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Phase Approximation Calculations. The journal of physical chemistry letters 15 (10) (2024)
Dimitra Apostolidou, Pan Zhang, Devanshi Pandya, Kaden Bock, Qinglian Liu, Weitao Yang, Piotr E Marszalek
Tandem repeats of highly bioluminescent NanoLuc are refolded noncanonically by the Hsp70 machinery. Protein science : a publication of the Protein Society 33 (2) (2024)
Sampreeti Bhattacharya, Jiachen Li, Weitao Yang, Yosuke Kanai
BSE@ GW Prediction of Charge Transfer Exciton in Molecular Complexes: Assessment of Self-Energy and Exchange-Correlation Dependence. The journal of physical chemistry. A 128 (29) (2024)
Sampreeti Bhattacharya, Jiachen Li, Weitao Yang, Yosuke Kanai
BSE@ GW Prediction of Charge Transfer Exciton in Molecular Complexes: Assessment of Self-Energy and Exchange-Correlation Dependence. The journal of physical chemistry. A (2024)
Kai-Yuan Kuan, Shu-Hao Yeh, Weitao Yang, Chao-Ping Hsu
Excited-State Charge Transfer Coupling from Quasiparticle Energy Density Functional Theory. The journal of physical chemistry letters 15 (23) (2024)
Dimitra Apostolidou, Pan Zhang, Devanshi Pandya, Kaden Bock, Qinglian Liu, Weitao Yang, Piotr E Marszalek
Tandem repeats of highly bioluminescent NanoLuc are refolded noncanonically by the Hsp70 machinery. Protein science : a publication of the Protein Society 33 (2) (2024)
Kai-Yuan Kuan, Shu-Hao Yeh, Weitao Yang, Chao-Ping Hsu
Excited-State Charge Transfer Coupling from Quasiparticle Energy Density Functional Theory. The journal of physical chemistry letters 15 (23) (2024)
Pan Zhang, Weitao Yang
Toward a general neural network force field for protein simulations: Refining the intramolecular interaction in protein. The Journal of chemical physics 159 (2) (2023)
Jun-Hyeong Kim, Dongju Kim, Weitao Yang, Mu-Hyun Baik
Fractional Charge Density Functional Theory and Its Application to the Electro-inductive Effect. The journal of physical chemistry letters (2023)
Hao Hu, Weitao Yang, Shubin Liu
Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé Approximation. Journal of chemical theory and computation (2023)
Jiachen Li, Jincheng Yu, Zehua Chen, Weitao Yang
Linear Scaling Calculations of Excitation Energies with Active-Space Particle-Particle Random-Phase Approximation. The journal of physical chemistry. A (2023)
Jiachen Li, Weitao Yang
Renormalized Singles with Correlation in GW Green's Function Theory for Accurate Quasiparticle Energies. The journal of physical chemistry letters 13 (40) (2022)
Liang Peng, Daoling Peng, Feng Long Gu, Weitao Yang
Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations. Journal of chemical theory and computation 18 (5) (2022)
Dimitra Apostolidou, Pan Zhang, Weitao Yang, Piotr E Marszalek
Mechanical Unfolding and Refolding of NanoLuc via Single-Molecule Force Spectroscopy and Computer Simulations. Biomacromolecules (2022)
Andrew M Wibowo-Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank de Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Jiachen Li, Zehua Chen, Weitao Yang
Multireference Density Functional Theory for Describing Ground and Excited States with Renormalized Singles. The journal of physical chemistry letters 13 (3) (2022)
Jiachen Li, Dorothea Golze, Weitao Yang
Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies. Journal of chemical theory and computation 18 (11) (2022)
Jiachen Li, Ye Jin, Patrick Rinke, Weitao Yang, Dorothea Golze
Benchmark of GW Methods for Core-Level Binding Energies. Journal of chemical theory and computation (2022)
Yuncai Mei, Jincheng Yu, Zehua Chen, Neil Qiang Su, Weitao Yang
LibSC: Library for Scaling Correction Methods in Density Functional Theory. Journal of chemical theory and computation 18 (2) (2022)
Jincheng Yu, Neil Qiang Su, Weitao Yang
Describing Chemical Reactivity with Frontier Molecular Orbitalets. JACS Au 2 (6) (2022)
Jiachen Li, Zehua Chen, Weitao Yang
Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation. The journal of physical chemistry letters 12 (26) (2021)
Yuncai Mei, Zehua Chen, Weitao Yang
Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory. The journal of physical chemistry letters 12 (30) (2021)
Haoran Pang, Lindsey M Walker, Alexey Silakov, Pan Zhang, Weitao Yang, Sean J Elliott, Kenichi Yokoyama
Mechanism of Reduction of an Aminyl Radical Intermediate in the Radical SAM GTP 3',8-Cyclase MoaA. Journal of the American Chemical Society 143 (34) (2021)
Guoqing Li, Zehua Chen, Yifan Li, Du Zhang, Weitao Yang, Yuanyue Liu, Linyou Cao
Engineering Substrate Interaction To Improve Hydrogen Evolution Catalysis of Monolayer MoS2 Films beyond Pt. ACS nano 14 (2) (2020)
Neil Qiang Su, Aaron Mahler, Weitao Yang
Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach. The journal of physical chemistry letters 11 (4) (2020)
Haoran Pang, Edward A Lilla, Pan Zhang, Du Zhang, Thomas P Shields, Lincoln G Scott, Weitao Yang, Kenichi Yokoyama
Mechanism of Rate Acceleration of Radical C-C Bond Formation Reaction by a Radical SAM GTP 3',8-Cyclase. Journal of the American Chemical Society 142 (20) (2020)
Yuncai Mei, Zehua Chen, Weitao Yang
Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory. The journal of physical chemistry letters 11 (23) (2020)
Ye Jin, Xuyan Ru, Neil Qiang Su, Yuncai Mei, David N Beratan, Peng Zhang, Weitao Yang
Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections. The journal of physical chemistry. B 124 (16) (2020)
Wenxin Fu, Jennifer Q Lu, Jiachen Li, Jacqueline Bustamante, Thanh Lien, Ralph W Adams, Simon J Teat, Benjamin J Stokes, Weitao Yang, Yi Liu, Jennifer Q Lu
Arene Substitution Design for Controlled Conformational Changes of Dibenzocycloocta-1,5-dienes. Journal of the American Chemical Society 142 (39) (2020)
Ye Jin, Neil Qiang Su, Zehua Chen, Weitao Yang
Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory. Faraday discussions (2020)
Ye Jin, Weitao Yang
Excitation Energies from the Single-Particle Green's Function with the GW Approximation. The journal of physical chemistry. A 123 (14) (2019)
Pan Zhang, Lin Shen, Weitao Yang
Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models. The journal of physical chemistry. B 123 (4) (2019)
Yuncai Mei, Weitao Yang
Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory. The journal of physical chemistry letters 10 (10) (2019)
Yuncai Mei, Chen Li, Neil Qiang Su, Weitao Yang
Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations. The journal of physical chemistry. A 123 (3) (2019)
Ye Jin, Neil Qiang Su, Weitao Yang
Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 Approximation. The journal of physical chemistry letters 10 (3) (2019)
Hao Wang, Weitao Yang
Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network. Journal of chemical theory and computation 15 (2) (2019)
Jingheng Wu, Lin Shen, Weitao Yang
Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations. The Journal of chemical physics 147 (16) (2018)
Hao Wang, Weitao Yang
Force Field for Water Based on Neural Network. The journal of physical chemistry letters 9 (12) (2018)
Lin Shen, Xiancheng Zeng, Hao Hu, Xiangqian Hu, Weitao Yang
Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants. Journal of chemical theory and computation 14 (9) (2018)
Ye Jin, Yang Yang, Du Zhang, Degao Peng, Weitao Yang
Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials. The Journal of chemical physics 147 (13) (2018)
Manas Mondal, Ying Yang, Lijiang Yang, Weitao Yang, Yi Qin Gao
Role of Conformational Fluctuations of Protein toward Methylation in DNA by Cytosine-5-methyltransferase. Journal of chemical theory and computation 14 (12) (2018)
Rachael Al-Saadon, Christopher Sutton, Weitao Yang
Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation. Journal of chemical theory and computation 14 (6) (2018)
Lin Shen, Weitao Yang
Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks. Journal of chemical theory and computation 14 (3) (2018)
Xiao Zhang, Xueqian Li, Matthew E Reish, Du Zhang, Neil Qiang Su, Yael Gutiérrez, Fernando Moreno, Weitao Yang, Henry O Everitt, Jie Liu
Plasmon-Enhanced Catalysis: Distinguishing Thermal and Nonthermal Effects. Nano letters 18 (3) (2018)
Christopher Sutton, Yang Yang, Du Zhang, Weitao Yang
Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems. The journal of physical chemistry letters 9 (14) (2018)
Zehua Chen, Du Zhang, Ye Jin, Yang Yang, Neil Qiang Su, Weitao Yang
Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States. The journal of physical chemistry letters 8 (18) (2017)
Guoqing Li, Du Zhang, Yifei Yu, Shengyang Huang, Weitao Yang, Linyou Cao
Activating MoS2 for pH-Universal Hydrogen Evolution Catalysis. Journal of the American Chemical Society 139 (45) (2017)
Ye Jin, Du Zhang, Zehua Chen, Neil Qiang Su, Weitao Yang
Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations. The journal of physical chemistry letters 8 (19) (2017)
Du Zhang, Neil Qiang Su, Weitao Yang
Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation. The journal of physical chemistry letters 8 (14) (2017)
Daoling Peng, Shaopeng Li, Liang Peng, Feng Long Gu, Weitao Yang
Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals. Journal of chemical theory and computation 13 (9) (2017)