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Xiaoliang Pan
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Efficient Sunlight‐Driven Dehydrogenative Coupling of Methane to Ethane over a Zn+‐Modified Zeolite
L Li, GD Li, C Yan, XY Mu, XL Pan, XX Zou, KX Wang, JS Chen
Angewandte Chemie International Edition 50 (36), 8299-8303, 2011
1962011
Stereoelectronic control in regioselective carbohydrate protection
H Dong, Y Zhou, X Pan, F Cui, W Liu, J Liu, O Ramström
The Journal of Organic Chemistry 77 (3), 1457-1467, 2012
722012
Machine-learning-assisted free energy simulation of solution-phase and enzyme reactions
X Pan, J Yang, R Van, E Epifanovsky, J Ho, J Huang, J Pu, Y Mei, K Nam, ...
Journal of chemical theory and computation 17 (9), 5745-5758, 2021
642021
Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanics accuracy via a semi-empirical reference potential. I. Weighted thermodynamics …
P Li, X Jia, X Pan, Y Shao, Y Mei
Journal of chemical theory and computation 14 (11), 5583-5596, 2018
552018
Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi …
X Pan, P Li, J Ho, J Pu, Y Mei, Y Shao
Physical Chemistry Chemical Physics 21 (37), 20595-20605, 2019
382019
Unambiguous observation of electron transfer from a zeolite framework to organic molecules
L Li, XS Zhou, GD Li, XL Pan, JS Chen
Angewandte Chemie 121 (36), 6806-6810, 2009
372009
Integrating a generalized data analysis workflow with the Single-probe mass spectrometry experiment for single cell metabolomics
R Liu, G Zhang, M Sun, X Pan, Z Yang
Analytica chimica acta 1064, 71-79, 2019
282019
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations
X Pan, K Nam, E Epifanovsky, AC Simmonett, E Rosta, Y Shao
The Journal of Chemical Physics 154 (2), 2021
232021
Mechanism of the glycosylation step catalyzed by human α-galactosidase: A QM/MM metadynamics study
XL Pan, W Liu, JY Liu
The Journal of Physical Chemistry B 117 (2), 484-489, 2013
212013
QM/MM study on the catalytic mechanism of heme-containing aliphatic aldoxime dehydratase
XL Pan, FC Cui, W Liu, JY Liu
The Journal of Physical Chemistry B 116 (19), 5689-5693, 2012
192012
Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 4 …
JN Wang, W Liu, P Li, Y Mo, W Hu, J Zheng, X Pan, Y Shao, Y Mei
Journal of chemical theory and computation 17 (3), 1318-1325, 2021
152021
Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3 …
W Hu, P Li, JN Wang, Y Xue, Y Mo, J Zheng, X Pan, Y Shao, Y Mei
Journal of chemical theory and computation 16 (11), 6814-6822, 2020
152020
Conformational heterogeneity in the michaelis complex of lactate dehydrogenase: An analysis of vibrational spectroscopy using markov and hidden markov models
X Pan, SD Schwartz
The Journal of Physical Chemistry B 120 (27), 6612-6620, 2016
132016
Free energy surface of the Michaelis complex of lactate dehydrogenase: a network analysis of microsecond simulations
X Pan, SD Schwartz
The Journal of Physical Chemistry B 119 (17), 5430-5436, 2015
132015
Catalytic Mechanism of Hydroxynitrile Lyase from Hevea brasiliensis: A Theoretical Investigation
FC Cui, XL Pan, JY Liu
The Journal of Physical Chemistry B 114 (29), 9622-9628, 2010
132010
Elucidation of the methyl transfer mechanism catalyzed by chalcone O‐methyltransferase: A density functional study
FC Cui, XL Pan, W Liu, JY Liu
Journal of computational chemistry 32 (14), 3068-3074, 2011
122011
Representation of the QM subsystem for long-range electrostatic interaction in non-periodic ab initio QM/MM calculations
X Pan, E Rosta, Y Shao
Molecules 23 (10), 2500, 2018
112018
Controlling the Cleavage of Carbon–Carbon Bonds To Generate α, α-Difluorobenzyl Carbanions for the Construction of Difluoromethylbenzenes
HR Khatri, C Han, E Luong, X Pan, AT Adam, MD Alshammari, Y Shao, ...
The Journal of organic chemistry 84 (18), 11665-11675, 2019
102019
Reaction mechanism of isoflavone O-methyltransferase: A theoretical investigation
FC Cui, XL Pan, JY Liu
Chemical Physics Letters 501 (4-6), 502-507, 2011
102011
Facilitating ab initio QM/MM free energy simulations by Gaussian process regression with derivative observations
R Snyder, B Kim, X Pan, Y Shao, J Pu
Physical Chemistry Chemical Physics 24 (41), 25134-25143, 2022
82022
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