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Xuefei Xu
Xuefei Xu
Tsinghua University
Verified email at umn.edu
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Cited by
Year
Minimally augmented Karlsruhe basis sets
J Zheng, X Xu, DG Truhlar
Theoretical Chemistry Accounts 128, 295-305, 2011
5322011
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
5242011
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
1592011
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
1212013
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
1102015
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
972014
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
882011
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
862014
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
842018
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
662014
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
642014
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
632012
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
592013
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
532011
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
502014
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
502008
Benchmark calculations for bond dissociation enthalpies of unsaturated methyl esters and the bond dissociation enthalpies of methyl linolenate
X Li, X Xu, X You, DG Truhlar
The Journal of Physical Chemistry A 120 (23), 4025-4036, 2016
492016
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
492013
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
402013
Testing noncollinear spin-flip, collinear spin-flip, and conventional time-dependent density functional theory for predicting electronic excitation energies of closed-shell atoms
X Xu, KR Yang, DG Truhlar
Journal of Chemical Theory and Computation 10 (5), 2070-2084, 2014
372014
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