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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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Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation

The Journal of chemical physics, 2017-05, Vol.146 (20), p.204106-204106

2017

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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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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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Can short-range hybrids describe long-range-dependent properties?

The Journal of chemical physics, 2009-07, Vol.131 (4), p.044108-044108-9

2009

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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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New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

The Journal of chemical physics, 2002-07, Vol.117 (1), p.43-54

2002

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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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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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How far do electrons delocalize?

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

2014

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Charge transfer excitations in TDDFT: A ghost‐hunter index

Journal of computational chemistry, 2017-09, Vol.38 (25), p.2151-2156

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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A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (47), p.11276-11284

2009

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Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory

The Journal of chemical physics, 2006-03, Vol.124 (12), p.124520-124520

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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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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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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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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Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4270-4278

2012

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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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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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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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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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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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Structure and Stereochemical Determination of Hypogeamicins from a Cave-Derived Actinomycete

Journal of natural products (Washington, D.C.), 2014-08, Vol.77 (8), p.1759-1763

2014

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

Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation

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

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

Can short-range hybrids describe long-range-dependent properties?

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

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

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

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

How far do electrons delocalize?

Charge transfer excitations in TDDFT: A ghost‐hunter index

Practical auxiliary basis implementation of Rung 3.5 functionals

A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells

Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory

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

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

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

A variational formulation of the polarizable continuum model

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

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

Noncollinear density functional theory having proper invariance and local torque properties

Investigating the optical properties of BOIMPY dyes using ab initio tools

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

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

Structure and Stereochemical Determination of Hypogeamicins from a Cave-Derived Actinomycete

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