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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?How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?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.Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals.Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol.Anchor Points Reactive Potential for Bond-Breaking Reactions.Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry.Molecular symmetry properties of conical intersections and nonadiabatic coupling terms: theory and quantum chemical demonstration for cyclopenta-2,4-dienimine (C5H4NH).Photoreactivity of a push-pull merocyanine in static electric fields: a three-state model of isomerization reactions involving conical intersections.Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal.Ligand- and anion-controlled formation of silver alkynyl oligomers from soluble precursors.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.Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures.Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations.Methanol triggered ligand flip isomerization in a binuclear copper(I) complex and the luminescence response.Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling.Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl LinolenateNonintuitive Diabatic Potential Energy Surfaces for ThioanisoleDensity Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation FunctionalsQuantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning CoordinatesTesting Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell AtomsArmy ants tunneling for classical simulationsConfiguration Interaction-Corrected Tamm–Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical IntersectionsDensity Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their CationsDiabatization based on the dipole and quadrupole: The DQ methodAdsorption on Fe-MOF-74 for C1–C3 Hydrocarbon SeparationDirect 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 orbitalsMultistructural 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 AnharmonicityMulti-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicityAccuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic CompoundsMinimally augmented Karlsruhe basis setsElectrophilic Aromatic Substitution: The Role of Electronically Excited StatesTheoretical Study on the Singlet Excited State of Pterin and Its Deactivation Pathway†What Definitively Controls the Photochemical Activity of Methylbenzonitriles and Methylanisoles? Insights from TheoryAccurate entropy calculation for large flexible hydrocarbons using a multi-structural 2-dimensional torsion methodQuantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving
P50
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P50
description
onderzoeker
@nl
researcher ORCID ID = 0000-0002-2009-0483
@en
name
Xuefei Xu
@ast
Xuefei Xu
@en
Xuefei Xu
@nl
type
label
Xuefei Xu
@ast
Xuefei Xu
@en
Xuefei Xu
@nl
prefLabel
Xuefei Xu
@ast
Xuefei Xu
@en
Xuefei Xu
@nl
P106
P31
P496
0000-0002-2009-0483