Xiao He
Xiao He
Professor, School of Chemistry and Molecular Engineering, East China Normal University
Verified email at phy.ecnu.edu.cn - Homepage
TitleCited byYear
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
2132016
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
1412016
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
1182011
Divide and conquer Hartree− Fock calculations on proteins
X He, KM Merz Jr
Journal of chemical theory and computation 6 (2), 405-411, 2010
1172010
A new method for direct calculation of total energy of protein
X He, JZH Zhang
The Journal of chemical physics 122 (3), 031103, 2005
1082005
Further analysis and comparative study of intermolecular interactions using dimers from the S22 database
LF Molnar, X He, B Wang, KM Merz Jr
The Journal of chemical physics 131 (6), 08B603, 2009
982009
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
862014
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
842009
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
HS Yu, W Zhang, P Verma, X He, DG Truhlar
Physical Chemistry Chemical Physics. PCCP (Print) 17 (18), 2015
662015
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
642009
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), 184703, 2006
632006
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
622012
Second-order many-body perturbation study of ice Ih
X He, O Sode, SS Xantheas, S Hirata
The Journal of chemical physics 137 (20), 204505, 2012
572012
Quantum computational analysis for drug resistance of HIV‐1 reverse transcriptase to nevirapine through point mutations
X He, Y Mei, Y Xiang, DW Zhang, JZH Zhang
Proteins: Structure, Function, and Bioinformatics 61 (2), 423-432, 2005
572005
Automated fragmentation QM/MM calculation of amide proton chemical shifts in proteins with explicit solvent model
T Zhu, JZH Zhang, X He
Journal of chemical theory and computation 9 (4), 2104-2114, 2013
542013
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
Y Wang, X Jin, SY Haoyu, DG Truhlar, X He
Proceedings of the National Academy of Sciences 114 (32), 8487-8492, 2017
532017
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
532013
The energy computation paradox and ab initio protein folding
JC Faver, ML Benson, X He, BP Roberts, B Wang, MS Marshall, ...
PloS one 6 (4), e18868, 2011
502011
Quantum study of mutational effect in binding of efavirenz to HIV‐1 RT
Y Mei, X He, Y Xiang, DW Zhang, JZH Zhang
PROTEINS: Structure, Function, and Bioinformatics 59 (3), 489-495, 2005
452005
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
442014
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Articles 1–20