Weitao Yang

Xidian University — China

Physics and Astronomy · Physical Sciences

96h-index159.9kcitations560works1.92yr avg
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Research Topics

Advanced Chemical Physics Studies(226), Spectroscopy and Quantum Chemical Studies(137), Machine Learning in Materials Science(65), Molecular Junctions and Nanostructures(62), Protein Structure and Dynamics(57)

Publications560 total

Electronic Excitation Energy Calculations with Configuration Interaction Based on Nonorthogonal Localized Molecular Orbitals
Journal of Chemical Theory and Computation·2025· 1 cited
Mechanism of controlled radical initiation in radical SAM GTP 3’,8-cyclase
Proceedings of the National Academy of Sciences·2025Open Access
An 0.1 mm2/Ch 40 nm-CMOS 32-Channel Analog Front-End Acquisition Circuit with Analog-Domain Real-Time Offset Reduction and SS-ADC for LFP Neural Signal Recording
Circuits Systems and Signal Processing·2025
Wannier functions dually localized in space and energy
Physical review. B./Physical review. B·2025
Fractional Charge Density Functional Theory Elucidates Electro-Inductive and Electric Field Effects at Electrochemical Interfaces
2025· 1 citedOpen Access
NepoIP/MM: Toward Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects
Journal of Chemical Theory and Computation·2025· 11 cited
Influence of 4,4′,6,6′-Tetra(azido)hydrazo-1,3,5-triazine on the Thermal Behavior of the Nitroguanidine-Base Propellant
Processes·2025Open Access
Experimental Study on Electromagnetic Pulse Sensitivity for Power Modules of FPGAs
Electronics·2025Open Access
Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation
The Journal of Chemical Physics·2025· 5 cited
Accurate Prediction of Core-Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening
The Journal of Physical Chemistry Letters·2025· 5 cited
NepoIP/MM: Towards Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects
arXiv (Cornell University)·2025Open Access
Design and Study of a Novel P-Type Junctionless FET for High Performance of CMOS Inverter
Micromachines·2025Open Access
Computed isotope shifts of high-frequency vibrational modes exceed thermal noise in propionate bound to a human olfactory receptor
2025Open Access
Large-Scale Contextual Market Equilibrium Computation Through Deep Learning
Lecture notes in computer science·2025
Computed isotope shifts of high-frequency vibrational modes exceed thermal noise in propionate bound to a human olfactory receptor
2024Open Access
Accurate and Efficient Prediction of Double Excitation Energies Using the Particle-Particle Random Phase Approximation
arXiv (Cornell University)·2024· 1 citedOpen Access
Design and Evaluation of Pyridinyl Sulfonyl Piperazine LpxH Inhibitors with Potent Antibiotic Activity Against Enterobacterales
JACS Au·2024· 4 citedOpen Access
Particle–Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects
Journal of Chemical Theory and Computation·2024· 5 cited
Orbital Energies Are Chemical Potentials in Ground-State Density Functional Theory and Excited-State $Δ$SCF Theory
arXiv (Cornell University)·2024· 1 citedOpen Access
Fractional Charges, Linear Conditions and Chemical Potentials for Excited States in $ΔSCF$ Theory
arXiv (Cornell University)·2024· 1 citedOpen Access
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Frequent Co-authors

Paula Mori‐Sánchez(13), Aron J. Cohen(13), Robert G. Parr(6), Yingkai Zhang(6), Erin R. Johnson(5), Julia Contreras‐García(4), Qin Wu(3), Neil Qiang Su(3), Hongzheng Chen(3), Xiangqian Hu(3), Chengteh Lee(2), Shahar Keinan(2), Robin Chaudret(2), David N. Beratan(2), Guoqing Li(2), Du Zhang(2), Yifei Yu(2), Linyou Cao(2), John P. Perdew(2), Matthias Scheffler(2)