List of works - Xuefei Xu

A chemically consistent rate constant for the reaction of nitrogen dioxide with the oxygen atom

scientific article published on 17 December 2020

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

Accurate entropy calculation for large flexible hydrocarbons using a multi-structural 2-dimensional torsion method

scientific article published on 01 May 2019

Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation

Anchor Points Reactive Potential for Bond-Breaking Reactions

scientific article published on March 2014

Army ants tunneling for classical simulations

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

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

scientific article published on 31 December 2012

Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms

scientific article published on 31 January 2017

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

scientific article published on 19 June 2015

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

scientific article published on 02 January 2014

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

Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals

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

scientific article published on 18 July 2013

Diabatization based on the dipole and quadrupole: The DQ method

scientific article published on 01 September 2014

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

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?

scientific article

Efficient Heteronuclear Diatom Electrocatalyst for Nitrogen Reduction Reaction: Pd-Nb Diatom Supported on Black Phosphorus

scientific article published on 15 December 2020

Electrophilic Aromatic Substitution: The Role of Electronically Excited States

scientific article published on 15 April 2010

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

scientific article published on 5 May 2011

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

scientific article published on 4 January 2018

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

scientific article

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

scientific article published on 15 July 2011

Minimally augmented Karlsruhe basis sets

Molecular symmetry properties of conical intersections and nonadiabatic coupling terms: theory and quantum chemical demonstration for cyclopenta-2,4-dienimine (C5H4NH).

scientific article published in March 2010

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

article published in 2012

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 Anharmonicity

article published in 2012

Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole

scientific article published on 12 August 2015

Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory.

scientific article published on 2 November 2017

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

scientific article published on 19 December 2011

Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling

scientific article published on 10 November 2014

Photoreactivity of a push-pull merocyanine in static electric fields: a three-state model of isomerization reactions involving conical intersections.

scientific article published in September 2009

Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds

scientific article published on 12 November 2020

Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.

scientific article published on 8 February 2017

Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving

scientific article published on 14 August 2019

Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates

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

article published in 2014

Theoretical Study on the Singlet Excited State of Pterin and Its Deactivation Pathway†

scientific article published in September 2007

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

scientific article

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

scientific article published on 19 June 2015

What Definitively Controls the Photochemical Activity of Methylbenzonitriles and Methylanisoles? Insights from Theory

scientific article published in July 2007

List of works by Xuefei Xu

A chemically consistent rate constant for the reaction of nitrogen dioxide with the oxygen atom

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

Accurate entropy calculation for large flexible hydrocarbons using a multi-structural 2-dimensional torsion method

Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation

Anchor Points Reactive Potential for Bond-Breaking Reactions

Army ants tunneling for classical simulations

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

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

Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms

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

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

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

Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals

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

Diabatization based on the dipole and quadrupole: The DQ method

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

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?

Efficient Heteronuclear Diatom Electrocatalyst for Nitrogen Reduction Reaction: Pd-Nb Diatom Supported on Black Phosphorus

Electrophilic Aromatic Substitution: The Role of Electronically Excited States

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

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

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

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

Minimally augmented Karlsruhe basis sets

Molecular symmetry properties of conical intersections and nonadiabatic coupling terms: theory and quantum chemical demonstration for cyclopenta-2,4-dienimine (C5H4NH).

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

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 Anharmonicity

Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole

Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory.

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

Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling

Photoreactivity of a push-pull merocyanine in static electric fields: a three-state model of isomerization reactions involving conical intersections.

Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds

Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.

Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving

Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates

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

Theoretical Study on the Singlet Excited State of Pterin and Its Deactivation Pathway†

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

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

What Definitively Controls the Photochemical Activity of Methylbenzonitriles and Methylanisoles? Insights from Theory