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Atoms and molecules in soft confinement potentials

Molecular physics, 2020-10, Vol.118 (19-20)

2020

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The effect of acidified slurry on crop uptake and leaching of nutrients from a loamy topsoil

Acta agriculturae Scandinavica. Section B, Soil and plant science, 2020-01, Vol.70 (1), p.31-38

2020

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Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers

The Journal of chemical physics, 2003-01, Vol.118 (2), p.522-536

2003

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Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods

The Journal of chemical physics, 2011-09, Vol.135 (11), p.114106-114106-13

2011

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Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method

The Journal of chemical physics, 1999-10, Vol.111 (14), p.6211-6222

1999

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Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

Chemical physics, 2005-04, Vol.311 (1-2), p.187-201

2005

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On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties

The Journal of chemical physics, 1999-04, Vol.110 (13), p.6208-6218

1999

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Bonding analysis using localized relativistic orbitals: water, the ultrarelativistic case and the heavy homologues H2X (X = Te, Po, eka-Po)

The Journal of chemical physics, 2006-04, Vol.124 (15), p.154307-154307

2006

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On the performance of four-component relativistic density functional theory: Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y=F, Cl, Br, and I)

The Journal of chemical physics, 2003-06, Vol.118 (23), p.10418-10430

2003

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Principles of direct 4-component relativistic SCF: application to caesium auride

Molecular physics, 1997-08, Vol.91 (5), p.937-950

1997

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Principles and practices of molecular properties: theory, modeling and simulations

2018

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Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels

The Journal of chemical physics, 2003-11, Vol.119 (18), p.9355-9363

2003

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An ab initio study of the electronic spectrum of Zn 2 including spin–orbit coupling

Chemical physics, 2005-04, Vol.311 (1), p.35-44

2005

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Rotationally averaged linear absorption spectra beyond the electric-dipole approximation

Molecular physics, 2017-01, Vol.115 (1-2), p.63-74

2017

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Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins

Journal of chemical theory and computation, 2016-05, Vol.12 (5), p.2324-2334

2016

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Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation

The Journal of chemical physics, 2015-06, Vol.142 (24), p.244111-244111

2015

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Linear complex polarization propagator in a four-component Kohn-Sham framework

The Journal of chemical physics, 2010-08, Vol.133 (6), p.064105-064105-10

2010

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The electronic structure of the PtH molecule : fully relativistic configuration interaction calculations of the ground and excited states

The Journal of chemical physics, 1993-11, Vol.99 (9), p.6704-6715

1993

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Four-component relativistic Kohn-Sham theory

Journal of computational chemistry, 2002-06, Vol.23 (8), p.814-823

2002

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Atomic C 6 dispersion coefficients: a four-component relativistic Kohn-Sham study

Molecular physics, 2012-10, Vol.110 (19-20), p.2535-2541

2012

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Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation

The Journal of chemical physics, 2000-09, Vol.113 (10), p.3996-4002

2000

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Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy

Organic & biomolecular chemistry, 2005-06, Vol.3 (12), p.2218-2224

2005

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Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn-Sham density functional theory level

The Journal of chemical physics, 2009-01, Vol.130 (2), p.024109-024109-8

2009

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Possible effects of climate change on potato crops in Estonia

Boreal environment research, 2011-06, Vol.16 (3), p.203-217

2011

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Electric field effects on the shielding constants of noble gases: a four-component relativistic Hartree-Fock study

The Journal of chemical physics, 2004-08, Vol.121 (7), p.3051-3057

2004

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Atoms and molecules in soft confinement potentials

The effect of acidified slurry on crop uptake and leaching of nutrients from a loamy topsoil

Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers

Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods

Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method

Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties

Bonding analysis using localized relativistic orbitals: water, the ultrarelativistic case and the heavy homologues H2X (X = Te, Po, eka-Po)

On the performance of four-component relativistic density functional theory: Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y=F, Cl, Br, and I)

Principles of direct 4-component relativistic SCF: application to caesium auride

Principles and practices of molecular properties: theory, modeling and simulations

Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels

An ab initio study of the electronic spectrum of Zn 2 including spin–orbit coupling

Rotationally averaged linear absorption spectra beyond the electric-dipole approximation

Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation

Linear complex polarization propagator in a four-component Kohn-Sham framework

The electronic structure of the PtH molecule : fully relativistic configuration interaction calculations of the ground and excited states

Four-component relativistic Kohn-Sham theory

Atomic C 6 dispersion coefficients: a four-component relativistic Kohn-Sham study

Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation

Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy

Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn-Sham density functional theory level

Possible effects of climate change on potato crops in Estonia

Electric field effects on the shielding constants of noble gases: a four-component relativistic Hartree-Fock study

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