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Xiao He
Xiao He
Professor, School of Chemistry and Molecular Engineering, East China Normal University
Verified email at phy.ecnu.edu.cn - Homepage
Title
Cited by
Cited by
Year
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
SY Haoyu, X He, SL Li, DG Truhlar
Chemical science 7 (8), 5032-5051, 2016
10342016
MN15-L: A new local exchange-correlation functional for Kohn–Sham density functional theory with broad accuracy for atoms, molecules, and solids
HS Yu, X He, DG Truhlar
Journal of chemical theory and computation 12 (3), 1280-1293, 2016
4522016
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
Y Wang, X Jin, HS Yu, DG Truhlar, X He
Proceedings of the National Academy of Sciences 114 (32), 8487-8492, 2017
2032017
Fragment quantum mechanical calculation of proteins and its applications
X He, T Zhu, X Wang, J Liu, JZH Zhang
Accounts of chemical research 47 (9), 2748-2757, 2014
1892014
Revised M06 density functional for main-group and transition-metal chemistry
Y Wang, P Verma, X Jin, DG Truhlar, X He
Proceedings of the National Academy of Sciences 115 (41), 10257-10262, 2018
1672018
Formal estimation of errors in computed absolute interaction energies of protein− ligand complexes
JC Faver, ML Benson, X He, BP Roberts, B Wang, MS Marshall, ...
Journal of chemical theory and computation 7 (3), 790-797, 2011
1612011
A new method for direct calculation of total energy of protein
X He, JZH Zhang
The Journal of chemical physics 122 (3), 2005
1522005
Divide and conquer Hartree− Fock calculations on proteins
X He, KM Merz Jr
Journal of chemical theory and computation 6 (2), 405-411, 2010
1462010
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
SY Haoyu, W Zhang, P Verma, X He, DG Truhlar
Physical Chemistry Chemical Physics 17 (18), 12146-12160, 2015
1372015
Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory
J Liu, X He, JZH Zhang, LW Qi
Chemical science 9 (8), 2065-2073, 2018
1232018
Further analysis and comparative study of intermolecular interactions using dimers from the S22 database
LF Molnar, X He, B Wang, KM Merz
The Journal of chemical physics 131 (6), 2009
1142009
Electrostatically embedded generalized molecular fractionation with conjugate caps method for full quantum mechanical calculation of protein energy
X Wang, J Liu, JZH Zhang, X He
The Journal of Physical Chemistry A 117 (32), 7149-7161, 2013
1112013
The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy
X He, JZH Zhang
The Journal of chemical physics 124 (18), 2006
1112006
Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach
X He, B Wang, KM Merz Jr
The Journal of Physical Chemistry B 113 (30), 10380-10388, 2009
1062009
Ab initio molecular crystal structures, spectra, and phase diagrams
S Hirata, K Gilliard, X He, J Li, O Sode
Accounts of chemical research 47 (9), 2721-2730, 2014
932014
AIE‐Active Chiral [3] Rotaxanes with Switchable Circularly Polarized Luminescence
WJ Li, Q Gu, XQ Wang, DY Zhang, YT Wang, X He, W Wang, HB Yang
Angewandte Chemie 133 (17), 9593-9601, 2021
902021
Revised M11 exchange-correlation functional for electronic excitation energies and ground-state properties
P Verma, Y Wang, S Ghosh, X He, DG Truhlar
The Journal of Physical Chemistry A 123 (13), 2966-2990, 2019
862019
Second-order many-body perturbation study of ice Ih
X He, O Sode, SS Xantheas, S Hirata
The Journal of chemical physics 137 (20), 2012
842012
Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation
T Zhu, X He, JZH Zhang
Physical Chemistry Chemical Physics 14 (21), 7837-7845, 2012
822012
Importance of dispersion and electron correlation in ab initio protein folding
X He, L Fusti-Molnar, G Cui, KM Merz Jr
The Journal of Physical Chemistry B 113 (15), 5290-5300, 2009
812009
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Articles 1–20