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Continuous surface charge polarizable continuum models of solvation. I. General formalism

The Journal of chemical physics, 2010-03, Vol.132 (11), p.114110-114110

2010

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A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

The Journal of chemical physics, 2006-08, Vol.125 (5), p.054103-054103-9

2006

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Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach

The Journal of chemical physics, 2007-08, Vol.127 (7), p.074504-074504

2007

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Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model

The Journal of chemical physics, 2006-03, Vol.124 (9), p.94107-94107

2006

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Assessment of the efficiency of long-range corrected functionals for some properties of large compounds

The Journal of chemical physics, 2007-04, Vol.126 (14), p.144105-144105

2007

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A variational formulation of the polarizable continuum model

The Journal of chemical physics, 2010-07, Vol.133 (1), p.014106-014106-11

2010

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Stability of the complex generalized Hartree-Fock equations

The Journal of chemical physics, 2015-04, Vol.142 (15), p.154109-154109

2015

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Practical auxiliary basis implementation of Rung 3.5 functionals

The Journal of chemical physics, 2014-07, Vol.141 (3), p.034103-034103

2014

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A restricted-open-shell complete-basis-set model chemistry

The Journal of chemical physics, 2006-09, Vol.125 (9), p.094106-094106-16

2006

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Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics

The Journal of chemical physics, 2024-04, Vol.160 (14)

2024

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Integrating steepest-descent reaction pathways for large molecules

The Journal of chemical physics, 2011-05, Vol.134 (20), p.204103-204103-9

2011

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Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach

The Journal of chemical physics, 2010-02, Vol.132 (8), p.084102-084102-7

2010

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Re-integration with anchor points algorithm for ab initio molecular dynamics

The Journal of chemical physics, 2021-08, Vol.155 (7), p.074106-074106

2021

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QM:QM electronic embedding using Mulliken atomic charges:Energies and analytic gradients in an ONIOM framework

The Journal of chemical physics, 2008-01, Vol.128 (3), p.034107-034107-11

2008

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Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins

The Journal of chemical physics, 2006-10, Vol.125 (16), p.164324-164324-11

2006

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Long-range-corrected Rung 3.5 density functional approximations

The Journal of chemical physics, 2018-03, Vol.148 (10), p.104112-104112

2018

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QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients

The Journal of chemical physics, 2011-07, Vol.135 (1), p.014105-014105-13

2011

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Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients

The Journal of chemical physics, 2020-10, Vol.153 (16), p.164101-164101

2020

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How far do electrons delocalize?

The Journal of chemical physics, 2014-10, Vol.141 (14), p.144104-144104

2014

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Vibrational self-consistent field theory using optimized curvilinear coordinates

The Journal of chemical physics, 2017-07, Vol.147 (4), p.044110-044110

2017

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Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism

The Journal of chemical physics, 2016-12, Vol.145 (24), p.244111-244111

2016

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Ab initio Ehrenfest dynamics

The Journal of chemical physics, 2005-08, Vol.123 (8), p.084106-084106-7

2005

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Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems

The Journal of chemical physics, 2006-09, Vol.125 (10), p.104103-104103-8

2006

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Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar

The Journal of chemical physics, 2015-12, Vol.143 (21), p.214110-214110

2015

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Nonequilibrium Fermi golden rule for electronic transitions through conical intersections

The Journal of chemical physics, 2011-12, Vol.135 (23), p.234106-234106-14

2011

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Continuous surface charge polarizable continuum models of solvation. I. General formalism

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model

Assessment of the efficiency of long-range corrected functionals for some properties of large compounds

A variational formulation of the polarizable continuum model

Stability of the complex generalized Hartree-Fock equations

Practical auxiliary basis implementation of Rung 3.5 functionals

A restricted-open-shell complete-basis-set model chemistry

Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics

Integrating steepest-descent reaction pathways for large molecules

Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach

Re-integration with anchor points algorithm for ab initio molecular dynamics

QM:QM electronic embedding using Mulliken atomic charges:Energies and analytic gradients in an ONIOM framework

Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins

Long-range-corrected Rung 3.5 density functional approximations

QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients

Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients

How far do electrons delocalize?

Vibrational self-consistent field theory using optimized curvilinear coordinates

Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism

Ab initio Ehrenfest dynamics

Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems

Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar

Nonequilibrium Fermi golden rule for electronic transitions through conical intersections

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