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Journal of Chemical Theory and Computation|May 21, 2025
NepoIP/MM: Toward Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization EffectsGe Song, Weitao Yang
The Journal of Chemical Physics|May 17, 2014
Preface: Special topic on advances in density functional theoryWeitao Yang
Journal of Chemical Theory and Computation|December 15, 2018
Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural NetworkHao Wang, Weitao Yang
The Journal of Chemical Physics|July 21, 2004
Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculationsZhenyu Lu, Weitao Yang
The Journal of Chemical Physics|June 7, 2011
Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics methodGanglong Cui, Weitao Yang
The Journal of Physical Chemistry. B|February 4, 2010
Elucidating solvent contributions to solution reactions with ab initio QM/MM methodsHao Hu, Weitao Yang
Physical Review Letters|October 9, 2002
Direct method for optimized effective potentials in density-functional theoryWeitao Yang, Qin Wu
The Journal of Chemical Physics|August 13, 2005
Dual-topology/dual-coordinate free-energy simulation using QM/MM force fieldHao Hu, Weitao Yang
Theochem|October 23, 2013
Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymesHao Hu, Weitao Yang
The Journal of Physical Chemistry. A|March 29, 2019
Excitation Energies from the Single-Particle Green's Function with the GW ApproximationYe Jin, Weitao Yang
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