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Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3540-3547

2011

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Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn2+-Doped Semiconductor Nanocrystals

Journal of physical chemistry. C, 2012-05, Vol.116 (20), p.11223-11231

2012

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Tuning the Kinetics and Energetics of Diels−Alder Cycloaddition Reactions to Improve Poling Efficiency and Thermal Stability of High-Temperature Cross-Linked Electro-Optic Polymers

Chemistry of materials, 2010-10, Vol.22 (19), p.5601-5608

2010

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The Early Life of a Peptide Cation-Radical. Ground and Excited-State Trajectories of Electron-Based Peptide Dissociations During the First 330 Femtoseconds

Journal of the American Society for Mass Spectrometry, 2012-03, Vol.23 (3), p.446-459

2012

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Efficient first-principles electronic dynamics

The Journal of chemical physics, 2011-05, Vol.134 (18), p.184102-184102-7

2011

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Ultrafast Coherent Electron–Hole Separation Dynamics in a Fullerene Derivative

The journal of physical chemistry letters, 2011-05, Vol.2 (10), p.1189-1192

2011

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Coupling of blocking and melting in cobalt ferrofluids

Journal of applied physics, 2010-05, Vol.107 (9), p.09B501-09B501-3

2010

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Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation

The journal of physical chemistry letters, 2012-10, Vol.3 (19), p.2898-2904

2012

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Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (13), p.2687-2691

2013

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Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (8), p.1884-1890

2012

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On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham

The Journal of chemical physics, 2011-10, Vol.135 (16), p.164101-164101-11

2011

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Mechanisms of bridge-mediated electron transfer: a TDDFT electronic dynamics study

The Journal of chemical physics, 2012-12, Vol.137 (22), p.22A512-22A512

2012

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Open-system electronic dynamics and thermalized electronic structure

The Journal of chemical physics, 2011-01, Vol.134 (2), p.024118-024118-6

2011

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Dielectric Dependence of the First Molecular Hyperpolarizability for Electro-Optic Chromophores

The journal of physical chemistry. B, 2011-04, Vol.115 (13), p.3505-3513

2011

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Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

The Journal of chemical physics, 2009-11, Vol.131 (20), p.204101-204101-6

2009

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Laser-Controlled Dissociation of C 2 H 2 2+ : Ehrenfest Dynamics Using Time-Dependent Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-04, Vol.113 (15), p.3463-3469

2009

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Time-Dependent Density Functional Theory Calculations of Ehrenfest Dynamics of Laser Controlled Dissociation of NO+: Pulse Length and Sequential Multiple Single-Photon Processes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-06, Vol.114 (21), p.6201-6206

2010

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Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn 2+ -Doped Semiconductor Nanocrystals

Journal of physical chemistry. C, 2012-05, Vol.116 (20), p.11223-11231

2012

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Using beta binomials to estimate classification uncertainty for ensemble models

Journal of cheminformatics, 2014-06, Vol.6 (1), p.34-34, Article 34

2014

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Solvents Level Dipole Moments

The journal of physical chemistry. B, 2011-11, Vol.115 (43), p.12566-12570

2011

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Car-Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization

The Journal of chemical physics, 2009-06, Vol.130 (23), p.234115-234115-5

2009

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Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate

Journal of chemical theory and computation, 2010-07, Vol.6 (7), p.2034-2039

2010

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Geometry Optimization with Multilayer Methods Using Least-Squares Minimization

Journal of chemical theory and computation, 2010-11, Vol.6 (11), p.3352-3357

2010

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From Geometry Optimization to Time Dependent Molecular Structure Modeling: Method Developments, ab initio Theories and Applications

Liang, Wenkel

2012

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Laser-controlled dissociation of C2H2(2+): Ehrenfest dynamics using time-dependent density functional theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-04, Vol.113 (15), p.3463-3469

2009

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Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States

Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn2+-Doped Semiconductor Nanocrystals

Tuning the Kinetics and Energetics of Diels−Alder Cycloaddition Reactions to Improve Poling Efficiency and Thermal Stability of High-Temperature Cross-Linked Electro-Optic Polymers

The Early Life of a Peptide Cation-Radical. Ground and Excited-State Trajectories of Electron-Based Peptide Dissociations During the First 330 Femtoseconds

Efficient first-principles electronic dynamics

Ultrafast Coherent Electron–Hole Separation Dynamics in a Fullerene Derivative

Coupling of blocking and melting in cobalt ferrofluids

Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation

Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative

Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model

On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham

Mechanisms of bridge-mediated electron transfer: a TDDFT electronic dynamics study

Open-system electronic dynamics and thermalized electronic structure

Dielectric Dependence of the First Molecular Hyperpolarizability for Electro-Optic Chromophores

Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

Laser-Controlled Dissociation of C 2 H 2 2+ : Ehrenfest Dynamics Using Time-Dependent Density Functional Theory

Time-Dependent Density Functional Theory Calculations of Ehrenfest Dynamics of Laser Controlled Dissociation of NO+: Pulse Length and Sequential Multiple Single-Photon Processes

Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn 2+ -Doped Semiconductor Nanocrystals

Using beta binomials to estimate classification uncertainty for ensemble models

Solvents Level Dipole Moments

Car-Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization

Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate

Geometry Optimization with Multilayer Methods Using Least-Squares Minimization

From Geometry Optimization to Time Dependent Molecular Structure Modeling: Method Developments, ab initio Theories and Applications

Laser-controlled dissociation of C2H2(2+): Ehrenfest dynamics using time-dependent density functional theory

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