Xuefei Xu
Xuefei Xu
Tsinghua University
E-mail confirmado em umn.edu
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Perspectives on basis sets beautiful: Seasonal plantings of diffuse basis functions
E Papajak, J Zheng, X Xu, HR Leverentz, DG Truhlar
Journal of chemical theory and computation 7 (10), 3027-3034, 2011
3062011
Minimally augmented Karlsruhe basis sets
J Zheng, X Xu, DG Truhlar
Theoretical Chemistry Accounts 128 (3), 295-305, 2011
2622011
How well can modern density functionals predict internuclear distances at transition states?
X Xu, IM Alecu, DG Truhlar
Journal of chemical theory and computation 7 (6), 1667-1676, 2011
1352011
Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol
KR Yang, X Xu, J Zheng, DG Truhlar
Chemical Science 5 (12), 4661-4680, 2014
117*2014
Adsorption on Fe-MOF-74 for C1–C3 hydrocarbon separation
P Verma, X Xu, DG Truhlar
The Journal of Physical Chemistry C 117 (24), 12648-12660, 2013
972013
Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available …
X Xu, W Zhang, M Tang, DG Truhlar
Journal of chemical theory and computation 11 (5), 2036-2052, 2015
882015
Photodissociation dynamics of phenol: Multistate trajectory simulations including tunneling
X Xu, J Zheng, KR Yang, DG Truhlar
Journal of the American Chemical Society 136 (46), 16378-16386, 2014
732014
Density functional theory of open-shell systems. the 3d-series transition-metal atoms and their cations
S Luo, B Averkiev, KR Yang, X Xu, DG Truhlar
Journal of chemical theory and computation 10 (1), 102-121, 2014
602014
Diabatization based on the dipole and quadrupole: The DQ method
CE Hoyer, X Xu, D Ma, L Gagliardi, DG Truhlar
The Journal of chemical physics 141 (11), 114104, 2014
522014
Accuracy of effective core potentials and basis sets for density functional calculations, including relativistic effects, as illustrated by calculations on arsenic compounds
X Xu, DG Truhlar
Journal of chemical theory and computation 7 (9), 2766-2779, 2011
502011
Performance of effective core potentials for density functional calculations on 3d transition metals
X Xu, DG Truhlar
Journal of chemical theory and computation 8 (1), 80-90, 2012
492012
Diabatic molecular orbitals, potential energies, and potential energy surface couplings by the 4-fold way for photodissociation of phenol
X Xu, KR Yang, DG Truhlar
Journal of chemical theory and computation 9 (8), 3612-3625, 2013
482013
Ligand-and anion-controlled formation of silver alkynyl oligomers from soluble precursors
ML Chen, XF Xu, ZX Cao, QM Wang
Inorganic chemistry 47 (6), 1877-1879, 2008
452008
Kinetics of the methanol reaction with OH at interstellar, atmospheric, and combustion temperatures
LG Gao, J Zheng, A Fernández-Ramos, DG Truhlar, X Xu
Journal of the American Chemical Society 140 (8), 2906-2918, 2018
442018
Combined Self-Consistent-Field and Spin-Flip Tamm–Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry
X Xu, S Gozem, M Olivucci, DG Truhlar
The journal of physical chemistry letters 4 (2), 253-258, 2013
432013
Methanol triggered ligand flip isomerization in a binuclear copper (I) complex and the luminescence response
YJ Li, ZY Deng, XF Xu, HB Wu, ZX Cao, QM Wang
Chemical Communications 47 (32), 9179-9181, 2011
412011
Configuration Interaction-Corrected Tamm–Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections
SL Li, AV Marenich, X Xu, DG Truhlar
The journal of physical chemistry letters 5 (2), 322-328, 2014
382014
Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active …
KR Yang, X Xu, DG Truhlar
Chemical Physics Letters 573, 84-89, 2013
372013
Molecular Symmetry Properties of Conical Intersections and Nonadiabatic Coupling Terms: Theory and Quantum Chemical Demonstration for Cyclopenta-2,4-dienimine (C5H …
S Al-Jabour, M Baer, O Deeb, M Leibscher, J Manz, X Xu, S Zilberg
The Journal of Physical Chemistry A 114 (9), 2991-3010, 2010
322010
Photoreactivity of a Push− Pull Merocyanine in Static Electric Fields: A Three-State Model of Isomerization Reactions Involving Conical Intersections
XF Xu, A Kahan, S Zilberg, Y Haas
The Journal of Physical Chemistry A 113 (36), 9779-9791, 2009
322009
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