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Analytic cubic and quartic force fields using density-functional theory

The Journal of chemical physics, 2014-01, Vol.140 (3), p.034103-034103

2014

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Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients

The Journal of chemical physics, 2014-10, Vol.141 (13), p.134107-134107

2014

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A general, recursive, and open-ended response code

Journal of computational chemistry, 2014-03, Vol.35 (8), p.622-633

2014

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Analytic calculations of anharmonic infrared and Raman vibrational spectra

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (5), p.421-4215

2016

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Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals

Molecular physics, 2017-01, Vol.115 (1-2), p.241-251

2017

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Complete analytic anharmonic hyper-Raman scattering spectra

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (32), p.22331-22342

2016

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The Transition from Unfolded to Folded G‑Quadruplex DNA Analyzed and Interpreted by Two-Dimensional Infrared Spectroscopy

Journal of the American Chemical Society, 2023-09, Vol.145 (36), p.19622-19632

2023

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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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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.n/a

2020

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Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

Journal of chemical theory and computation, 2021-06, Vol.17 (6), p.3599-3617

2021

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Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

Journal of chemical theory and computation, 2021

2021

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Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1333-1350

2018

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Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements

Journal of chemical theory and computation, 2015-03, Vol.11 (3), p.1129-1144

2015

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Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systemsElectronic supplementary information (ESI) available: Numerical data (excitation energies and MPA strengths) for the results presented in the figures and in the text. See DOI: 10.1039/c6cp05297e

2016-10

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Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets

Journal of chemical theory and computation, 2015-10, Vol.11 (10), p.4814-4824

2015

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Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvationElectronic supplementary information (ESI) available: Contains code and build toolchain details, input and output files, data harvesting scripts, collected data and plotting scripts. See DOI: 10.1039/c6cp06814f and https://dx.doi.org/10.6084/m9.figshare.3971661.v2

2016-12

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Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (40), p.28339-28352

2016

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Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (1), p.366-379

2017

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Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models

Chemical physics, 2009-02, Vol.356 (1-3), p.177-186

2009

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Analytic Density Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-01, Vol.118 (4), p.748-756

2014

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Correction to “Analytic Density-Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules”

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-04, Vol.118 (15), p.2835-2837

2014

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Analytic cubic and quartic force fields using density-functional theory

The Journal of chemical physics, 2014

2014

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Hyper Raman spectra calculated in a time-dependent Hartree-Fock method

Molecular physics, 2012-10, Vol.110 (19-20), p.2315-2320

2012

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Synthesis, characterization and assignment of the absolute configuration of 4,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylic acid and its esters: a combined experimental and theoretical investigation

Tetrahedron: asymmetry, 2009-07, Vol.20 (13), p.1459-1467

2009

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Analytic cubic and quartic force fields using density-functional theory

Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients

A general, recursive, and open-ended response code

Analytic calculations of anharmonic infrared and Raman vibrational spectra

Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals

Complete analytic anharmonic hyper-Raman scattering spectra

The Transition from Unfolded to Folded G‑Quadruplex DNA Analyzed and Interpreted by Two-Dimensional Infrared Spectroscopy

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

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

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde

Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements

Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systemsElectronic supplementary information (ESI) available: Numerical data (excitation energies and MPA strengths) for the results presented in the figures and in the text. See DOI: 10.1039/c6cp05297e

Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets

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

Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems

Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation

Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models

Analytic Density Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules

Correction to “Analytic Density-Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules”

Analytic cubic and quartic force fields using density-functional theory

Hyper Raman spectra calculated in a time-dependent Hartree-Fock method

Synthesis, characterization and assignment of the absolute configuration of 4,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylic acid and its esters: a combined experimental and theoretical investigation

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