1.Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate

Li, XY, Xu, XF, You, XQ, Truhlar, DG

JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2016, Volume 120, Issue 23, Pages 4025-4036

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2.Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole

Li, Shaohong L.,Xu, Xuefei,Truhlar, Donald G.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076], Published 2015, Volume 17, Issue 31, Pages 20093-20099

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3.Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Non local Correlation Functionals

Bao, Junwei Lucas,Yu, Haoyu S.,Duanmu, Kaining,Makeev, Maxim A.,Xu, Xuefei,Truhlar, Donald G.

ACS CATALYSIS[2155-5435], Published 2015, Volume 5, Issue 4, Pages 2070-2080

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4.Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

Xu, Xuefei,Zhang, Wenjing,Tang, Mingsheng,Truhlar, Donald G.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2015, Volume 11, Issue 5, Pages 2036-2052

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5.Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole

Li, Shaohong L.,Xu, Xuefei,Hoyer, Chad E.,Truhlar, Donald G.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS[1948-7185], Published 2015, Volume 6, Issue 17, Pages 3352-3359

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6.Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations

Xu, Xuefei,Zheng, Jingjing,Truhlar, Donald G.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[0002-7863], Published 2015, Volume 137, Issue 25, Pages 8026-8029

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7.Anchor Points Reactive Potential for Bond-Breaking Reactions

Yang, Ke R.,Xu, Xuefei,Truhlar, Donald G.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2014, Volume 10, Issue 3, Pages 924-933

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8.Army ants tunneling for classical simulations

Zheng, Jingjing,Xu, Xuefei,Meana-Paneda, Ruben,Truhlar, Donald G.

CHEMICAL SCIENCE[2041-6520], Published 2014, Volume 5, Issue 5, Pages 2091-2099

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9.Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections

Li, Shaohong L.,Marenich, Aleksandr V.,Xu, Xuefei,Truhlar, Donald G.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS[1948-7185], Published 2014, Volume 5, Issue 2, Pages 322-328

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10.Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations

Luo, Sijie,Averkiev, Boris,Yang, Ke R.,Xu, Xuefei,Truhlar, Donald G.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2014, Volume 10, Issue 1, Pages 102-121

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11.Diabatization based on the dipole and quadrupole: The DQ method

Hoyer, Chad E.,Xu, Xuefei,Ma, Dongxia,Gagliardi, Laura,Truhlar, Donald G.

JOURNAL OF CHEMICAL PHYSICS[0021-9606], Published 2014, Volume 141, Issue 11, Pages -

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12.Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

Yang, Ke R.,Xu, Xuefei,Zheng, Jingjing,Truhlar, Donald G.

Chemical Science[2041-6520], Published 2014, Volume 5, Issue 12, Pages 4661-4680

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13.Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

Xu, Xuefei,Zheng, Jingjing,Yang, Ke R.,Truhlar, Donald G.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[0002-7863], Published 2014, Volume 136, Issue 46, Pages 16378-16386

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14.Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates

Wang, Bo,Yang, Ke R.,Xu, Xuefei,Isegawa, Miho,Leverentz, Hannah R.,Truhlar, Donald G.

ACCOUNTS OF CHEMICAL RESEARCH[0001-4842], Published 2014, Volume 47, Issue 9, Pages 2731-2738

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15.Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms

Xu, Xuefei,Yang, Ke R.,Truhlar, Donald G.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2014, Volume 10, Issue 5, Pages 2070-2084

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16.Adsorption on Fe-MOF-74 for C1-C3 Hydrocarbon Separation

Verma, Pragya,Xu, Xuefei,Truhlar, Donald G.

JOURNAL OF PHYSICAL CHEMISTRY C[1932-7447], Published 2013, Volume 117, Issue 24, Pages 12648-12660

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17.Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry

Xu, Xuefei,Gozem, Samer,Olivucci, Massimo,Truhlar, Donald G.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS[1948-7185], Published 2013, Volume 4, Issue 2, Pages 253-258

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18.Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol

Xu, Xuefei,Yang, Ke R.,Truhlar, Donald G.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2013, Volume 9, Issue 8, Pages 3612-3625

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19.Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals

Yang, Ke R.,Xu, Xuefei,Truhlar, Donald G.

CHEMICAL PHYSICS LETTERS[0009-2614], Published 2013, Volume 573, Pages 84-89

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20.Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity

Xu, Xuefei,Papajak, Ewa,Zheng, Jingjing,Truhlar, Donald G.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076], Published 2012, Volume 14, Issue 12, Pages 4204-4216

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21.Multistructural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon-2 of 2-Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharnnonicity

Xu, Xuefei,Yu, Tao,Papajak, Ewa,Truhlar, Donald G.

JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2012, Volume 116, Issue 43, Pages 10480-10487

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22.Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals

Xu, Xuefei,Truhlar, Donald G.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2012, Volume 8, Issue 1, Pages 80-90

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23.Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal

Papajak, Ewa,Seal, Prasenjit,Xu, Xuefei,Truhlar, Donald G.

JOURNAL OF CHEMICAL PHYSICS[0021-9606], Published 2012, Volume 137, Issue 10, Pages -

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24.Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds

Xu, Xuefei,Truhlar, Donald G.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2011, Volume 7, Issue 9, Pages 2766-2779

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25.How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?

Xu, Xuefei,Alecu, I. M.,Truhlar, Donald G.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2011, Volume 7, Issue 6, Pages 1667-1676

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26.Methanol triggered ligand flip isomerization in a binuclear copper(I) complex and the luminescence response

Li, Yang-Juan,Deng, Zhi-Ying,Xu, Xue-Fei,Wu, Hua-Bin,Cao, Ze-Xing,Wang, Quan-Ming

CHEMICAL COMMUNICATIONS[1359-7345], Published 2011, Volume 47, Issue 32, Pages 9179-9181

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27.Minimally augmented Karlsruhe basis sets

Zheng, Jingjing,Xu, Xuefei,Truhlar, Donald G.

THEORETICAL CHEMISTRY ACCOUNTS[1432-881X], Published 2011, Volume 128, Issue 3, Pages 295-305

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28.Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

Papajak, Ewa,Zheng, Jingjing,Xu, Xuefei,Leverentz, Hannah R.,Truhlar, Donald G.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2011, Volume 7, Issue 10, Pages 3027-3034

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29.Electrophilic Aromatic Substitution: The Role of Electronically Excited States

Xu, X. F.,Zilberg, S.,Haas, Y.

JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2010, Volume 114, Issue 14, Pages 4924-4933

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30.Molecular Symmetry Properties of Conical Intersections and Nonadiabatic Coupling Terms: Theory and Quantum Chemical Demonstration for Cyclopenta-2,4-dienimine (C5H4NH)

Al-Jabour, S.,Baer, M.,Deeb, O.,Leibscher, M.,Manz, J.,Xu, X.,Zilberg, S.

JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2010, Volume 114, Issue 9, Pages 2991-3010

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31.Photoreactivity of a Push-Pull Merocyanine in Static Electric Fields: A Three-State Model of Isomerization Reactions Involving Conical Intersections

Xu, X. F.,Kahan, A.,Zilberg, S.,Haas, Y.

JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2009, Volume 113, Issue 36, Pages 9779-9791

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32.INTRAMOLECULAR CHARGE TRANSFER AND PHOTOISOMERIZATION OF THE DCM STYRENE DYE: A THEORETICAL STUDY

Xu, Xuefei,Zhang, Ruiqin,Cao, Zexing,Zhang, Qianer

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY[0219-6336], Published 2008, Volume 7, Issue 4, Pages 719-736

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33.Ligand- and anion-controlled formation of silver alkynyl oligomers from soluble precursors

Chen, Mei-Li,Xu, Xue-Fei,Cao, Ze-Xing,Wang, Quan-Ming

INORGANIC CHEMISTRY[0020-1669], Published 2008, Volume 47, Issue 6, Pages 1877-1879

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34.Theoretical study on the singlet excited state of pterin and its deactivation pathway

Chen, Xing,Xu, Xuefei,Cao, Zexing

JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2007, Volume 111, Issue 38, Pages 9255-9262

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35.What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory

Xu, Xuefei,Cao, Zexing,Zhang, Qianer

JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2007, Volume 111, Issue 26, Pages 5775-5783

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36.Computational characterization of low-lying states and intramolecular charge transfers in N-phenylpyrrole and the planar-rigidized fluorazene

Xu, XF,Cao, ZX,Zhang, QE

JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2006, Volume 110, Issue 5, Pages 1740-1748

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37.Theoretical study of photoinduced singlet and triplet excited states of 4-dimethylaminobenzonitrile and its derivatives

Xu, XF,Cao, ZX,Zhang, QN

JOURNAL OF CHEMICAL PHYSICS[0021-9606], Published 2005, Volume 122, Issue 19, Pages -

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