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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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A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation

Journal of chemical theory and computation, 2012-07, Vol.8 (7), p.2193-2196

2012

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Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3323-3334

2011

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Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method

Journal of chemical theory and computation, 2006-05, Vol.2 (3), p.835-839

2006

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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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Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

Journal of chemical theory and computation, 2010-02, Vol.6 (2), p.370-383

2010

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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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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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Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3304-3313

2011

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Noncollinear density functional theory having proper invariance and local torque properties

Physical review. B, Condensed matter and materials physics, 2013-01, Vol.87 (3), Article 035117

2013

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Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?

Journal of chemical theory and computation, 2011-02, Vol.7 (2), p.456-466

2011

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Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory

Journal of chemical theory and computation, 2009-10, Vol.5 (10), p.2687-2693

2009

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Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives

Journal of the American Chemical Society, 2006-01, Vol.128 (2), p.607-619

2006

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Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

Molecular physics, 2019-06, Vol.117 (9-12), p.1226-1241

2019

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On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path

Journal of chemical theory and computation, 2016-10, Vol.12 (10), p.4925-4933

2016

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Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4907-4913

2017

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Investigating the optical properties of BOIMPY dyes using ab initio tools

Physical chemistry chemical physics : PCCP, 2017-04, Vol.19 (16), p.10554-10561

2017

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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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Studies of the Ground and Excited-State Surfaces of the Retinal Chromophore using CAM-B3LYP

The journal of physical chemistry. B, 2010-04, Vol.114 (16), p.5547-5555

2010

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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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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

A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation

Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities

Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method

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

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

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

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

Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States

Noncollinear density functional theory having proper invariance and local torque properties

Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?

Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory

Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives

Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path

Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

Investigating the optical properties of BOIMPY dyes using ab initio tools

Practical auxiliary basis implementation of Rung 3.5 functionals

Studies of the Ground and Excited-State Surfaces of the Retinal Chromophore using CAM-B3LYP

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

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