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Xin Xu
Xin Xu
Department of Chemistry, Fudan Univeristy
Verified email at fudan.edu.cn - Homepage
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Year
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
30102015
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
X Xu, WA Goddard III
Proceedings of the National Academy of Sciences 101 (9), 2673-2677, 2004
11062004
ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems
ACT Van Duin, A Strachan, S Stewman, Q Zhang, X Xu, WA Goddard
The Journal of Physical Chemistry A 107 (19), 3803-3811, 2003
10322003
Single-Atomic Cu with Multiple Oxygen Vacancies on Ceria for Electrocatalytic CO2 Reduction to CH4
Y Wang, Z Chen, P Han, Y Du, Z Gu, X Xu, G Zheng
ACS Catalysis 8 (8), 7113-7119, 2018
5112018
New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation
WQ Deng, X Xu, WA Goddard
Physical review letters 92 (16), 166103, 2004
4072004
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
Y Zhang, X Xu, WA Goddard III
Proceedings of the National Academy of Sciences 106 (13), 4963-4968, 2009
3962009
Antibody catalysis of the oxidation of water
P Wentworth Jr, LH Jones, AD Wentworth, X Zhu, NA Larsen, IA Wilson, ...
Science 293 (5536), 1806-1811, 2001
3642001
Boosting CO2 Electroreduction to CH4 via Tuning Neighboring Single-Copper Sites
A Guan, Z Chen, Y Quan, C Peng, Z Wang, TK Sham, C Yang, Y Ji, L Qian, ...
ACS energy letters 5 (4), 1044-1053, 2020
3322020
Surface Catalytic Coupling Reaction of p-Mercaptoaniline Linking to Silver Nanostructures Responsible for Abnormal SERS Enhancement: A DFT Study
DY Wu, XM Liu, YF Huang, B Ren, X Xu, ZQ Tian
The Journal of Physical Chemistry C 113 (42), 18212-18222, 2009
3312009
Doping strain induced bi-Ti3+ pairs for efficient N2 activation and electrocatalytic fixation
N Cao, Z Chen, K Zang, J Xu, J Zhong, J Luo, X Xu, G Zheng
Nature communications 10 (1), 2877, 2019
2832019
Revealing the molecular structure of single-molecule junctions in different conductance states by fishing-mode tip-enhanced Raman spectroscopy
Z Liu, SY Ding, ZB Chen, X Wang, JH Tian, JR Anema, XS Zhou, DY Wu, ...
Nature communications 2 (1), 305, 2011
2712011
Chemical enhancement effects in SERS spectra: A quantum chemical study of pyridine interacting with copper, silver, gold and platinum metals
DY Wu, XM Liu, S Duan, X Xu, B Ren, SH Lin, ZQ Tian
The Journal of Physical Chemistry C 112 (11), 4195-4204, 2008
2702008
An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems
X Xu, Q Zhang, RP Muller, WA Goddard
The Journal of chemical physics 122 (1), 2005
2682005
Extending the reliability and applicability of B3LYP
IY Zhang, J Wu, X Xu
Chemical Communications 46 (18), 3057-3070, 2010
2562010
Bonding properties of the water dimer: A comparative study of density functional theories
X Xu, WA Goddard III
Journal of Physical Chemistry A 108 (12), 2305-2313, 2004
2542004
Density Functional Study and Normal-Mode Analysis of the Bindings and Vibrational Frequency Shifts of the Pyridine−M (M = Cu, Ag, Au, Cu+, Ag+, Au+, and Pt …
DY Wu, B Ren, YX Jiang, X Xu, ZQ Tian
The Journal of Physical Chemistry A 106 (39), 9042-9052, 2002
2082002
The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems
X Xu, WA Goddard III
The Journal of chemical physics 121 (9), 4068-4082, 2004
2022004
Efficient electrocatalytic CO2 reduction to C2+ alcohols at defect-site-rich Cu surface
Z Gu, H Shen, Z Chen, Y Yang, C Yang, Y Ji, Y Wang, C Zhu, J Liu, J Li, ...
Joule 5 (2), 429-440, 2021
1892021
Benchmarking density functionals on structural parameters of small-/medium-sized organic molecules
É Brémond, M Savarese, NQ Su, ÁJ Pérez-Jiménez, X Xu, ...
Journal of chemical theory and computation 12 (2), 459-465, 2016
1872016
Accurate energies and structures for large water clusters using the X3LYP hybrid density functional
JT Su, X Xu, WA Goddard
The Journal of Physical Chemistry A 108 (47), 10518-10526, 2004
1862004
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