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Efficient implementation of isotropic cubic response functions for two-photon absorption cross sections within the self-consistent field approximation

The Journal of chemical physics, 2021-01, Vol.154 (2), p.024111-024111

2021

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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214115-214115

2020

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Ab initio study of excited state electronic circular dichroism. Two prototype cases: Methyl oxirane and R-(+)-1,1 ′ -bi(2-naphthol)

The Journal of chemical physics, 2011-06, Vol.134 (24), p.244109-244109-13

2011

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Local decomposition of imaginary polarizabilities and dispersion coefficients

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (30), p.20241-20250

2017

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Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies

The Journal of chemical physics, 2007-11, Vol.127 (17), p.174110-174110-11

2007

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Encapsulation Influence on EPR Parameters of Spin-Labels: 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril

Journal of chemical theory and computation, 2012-01, Vol.8 (1), p.257-263

2012

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Conformations, structural transitions and visible near-infrared absorption spectra of four-, five-and six-coordinated Cu(II) aqua complexes

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (3), p.508-519

2009

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Restricted density functional theory of linear time-dependent properties in open-shell molecules

The Journal of chemical physics, 2003-07, Vol.119 (1), p.34-46

2003

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Calculations of nuclear magnetic shielding in paramagnetic molecules

The Journal of chemical physics, 2003-02, Vol.118 (6), p.2550-2561

2003

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Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

The Journal of chemical physics, 2010-09, Vol.133 (11), p.114104-114104-12

2010

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Second- and third-order spin-orbit contributions to nuclear shielding tensors

The Journal of chemical physics, 1999-08, Vol.111 (7), p.2900-2909

1999

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Decomposition of molecular properties

Physical chemistry chemical physics : PCCP, 2019-01, Vol.21 (5), p.2251-227

2019

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Direct SCF direct static-exchange calculations of electronic spectra

Theoretical chemistry accounts, 1997-10, Vol.97 (1-4), p.14-40

1997

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Modeling Rayleigh Scattering of Aerosol Particles

The journal of physical chemistry. B, 2016-05, Vol.120 (18), p.4296-4301

2016

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Hyperpolarizabilities of extended molecular mechanical systems

Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (12), p.8710-8722

2016

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General excitations in time-dependent density functional theory

The Journal of chemical physics, 2007-03, Vol.126 (11), p.114101-114101-11

2007

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Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors

The Journal of chemical physics, 1998-07, Vol.109 (4), p.1212-1222

1998

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Hyperpolarizabilities of extended molecular mechanical systemsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06688c

2016-03

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Direct, atomic orbital, static exchange calculations of photoabsorption spectra of large molecules and clusters

Chemical physics letters, 1994-05, Vol.222 (1), p.75-81

1994

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Local decomposition of imaginary polarizabilities and dispersion coefficientsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02399e

2017-08

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VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

Wiley interdisciplinary reviews. Computational molecular science, 2020-09, Vol.10 (5), p.e1457-n/a

2020

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Density-functional theory of linear and nonlinear time-dependent molecular properties

The Journal of chemical physics, 2002-12, Vol.117 (21), p.9630-9645

2002

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Frequency-dependent force fields for QMMM calculations

Physical chemistry chemical physics : PCCP, 2015-03, Vol.17 (12), p.78-7812

2015

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First Hyperpolarizability of Collagen Using the Point Dipole Approximation

The journal of physical chemistry letters, 2016-06, Vol.7 (11), p.2132-2138

2016

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Near-edge core photoabsorption in polyacenes: model molecules for graphite

Chemical physics, 1995-06, Vol.196 (1-2), p.47-58

1995

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Efficient implementation of isotropic cubic response functions for two-photon absorption cross sections within the self-consistent field approximation

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Ab initio study of excited state electronic circular dichroism. Two prototype cases: Methyl oxirane and R-(+)-1,1 ′ -bi(2-naphthol)

Local decomposition of imaginary polarizabilities and dispersion coefficients

Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies

Encapsulation Influence on EPR Parameters of Spin-Labels: 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril

Conformations, structural transitions and visible near-infrared absorption spectra of four-, five-and six-coordinated Cu(II) aqua complexes

Restricted density functional theory of linear time-dependent properties in open-shell molecules

Calculations of nuclear magnetic shielding in paramagnetic molecules

Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

Second- and third-order spin-orbit contributions to nuclear shielding tensors

Decomposition of molecular properties

Direct SCF direct static-exchange calculations of electronic spectra

Modeling Rayleigh Scattering of Aerosol Particles

Hyperpolarizabilities of extended molecular mechanical systems

General excitations in time-dependent density functional theory

Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors

Hyperpolarizabilities of extended molecular mechanical systemsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06688c

Direct, atomic orbital, static exchange calculations of photoabsorption spectra of large molecules and clusters

Local decomposition of imaginary polarizabilities and dispersion coefficientsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02399e

VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

Density-functional theory of linear and nonlinear time-dependent molecular properties

Frequency-dependent force fields for QMMM calculations

First Hyperpolarizability of Collagen Using the Point Dipole Approximation

Near-edge core photoabsorption in polyacenes: model molecules for graphite

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