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The DIRAC code for relativistic molecular calculations

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204104-204104

2020

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A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis

The Journal of chemical physics, 2012-01, Vol.136 (1), p.014108-014108-13

2012

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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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Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

Journal of chemical theory and computation, 2010-07, Vol.6 (7), p.1971-1980

2010

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A FAIRer future

Nature physics, 2019-08, Vol.15 (8), p.728-730

Bast, Radovan

2019

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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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Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy

Chirality (New York, N.Y.), 2010-11, Vol.22 (10), p.870-884

2010

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Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

International journal of quantum chemistry, 2009, Vol.109 (10), p.2091-2112

2009

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Analysis of parity violation in chiral molecules

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (3), p.864-876

2011

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The First and Second Static Electronic Hyperpolarizabilities of Zigzag Boron Nitride Nanotubes. An ab Initio Approach through the Coupled Perturbed Kohn–Sham Scheme

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (45), p.12631-12637

2011

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Erratum: “A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis” [J. Chem. Phys. 136, 014108 (2012)]

The Journal of chemical physics, 2012-06, Vol.136 (23)

2012

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Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: A four-component relativistic study

The Journal of chemical physics, 2006-08, Vol.125 (6), p.064504-064504-7

2006

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Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes

ACS photonics, 2015-05, Vol.2 (5), p.572-577

2015

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The accuracy of density functionals for electric field gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br, I, H and Li)

The Journal of chemical physics, 2003-09, Vol.119 (12), p.5988-5994

2003

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Chiral oxorhenium(v) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (31), p.8792-8803

2010

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Spatial Contributions to Nuclear Magnetic Shieldings

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-03, Vol.125 (8), p.1778-1786

2021

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Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals

Journal of chemical theory and computation, 2013-05, Vol.9 (5), p.2189-2198

2013

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Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4]2–): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-07, Vol.116 (27), p.7397-7404

2012

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Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results

The Journal of chemical physics, 2010-06, Vol.132 (24), p.244106

2010

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All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters

Journal of chemical theory and computation, 2013-11, Vol.9 (11), p.4789-4796

2013

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The Dalton quantum chemistry program system

Wiley interdisciplinary reviews. Computational molecular science, 2014-05, Vol.4 (3), p.269-284

2014

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Assessing impacts of simulated oil spills on the Northeast Arctic cod fishery

Marine pollution bulletin, 2018-01, Vol.126, p.63-73

2018

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Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H2X (X = O, S, Se, Te, Po)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (21), p.5061-5077

2015

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On the calculation of second-order magnetic properties using subsystem approaches in a relativistic frameworkElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08561j (also available at http://dx.doi.org/10.5281/zenodo.291373)

2017-03

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On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (12), p.8400-8415

2017

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The DIRAC code for relativistic molecular calculations

A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis

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

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

A FAIRer future

Analytic cubic and quartic force fields using density-functional theory

Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

Analysis of parity violation in chiral molecules

The First and Second Static Electronic Hyperpolarizabilities of Zigzag Boron Nitride Nanotubes. An ab Initio Approach through the Coupled Perturbed Kohn–Sham Scheme

Erratum: “A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis” [J. Chem. Phys. 136, 014108 (2012)]

Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: A four-component relativistic study

Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes

The accuracy of density functionals for electric field gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br, I, H and Li)

Chiral oxorhenium(v) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study

Spatial Contributions to Nuclear Magnetic Shieldings

Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals

Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4]2–): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?

Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results

All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters

The Dalton quantum chemistry program system

Assessing impacts of simulated oil spills on the Northeast Arctic cod fishery

Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H2X (X = O, S, Se, Te, Po)

On the calculation of second-order magnetic properties using subsystem approaches in a relativistic frameworkElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08561j (also available at http://dx.doi.org/10.5281/zenodo.291373)

On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework

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