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Improved Mechanistic Model of the Atmospheric Redox Chemistry of Mercury

Environmental science & technology, 2021-11, Vol.55 (21), p.14445-14456

2021

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Together, Not Separately, OH and O3 Oxidize Hg(0) to Hg(II) in the Atmosphere

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-11, Vol.126 (44), p.8266-8279

2022

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Excited states of aurocarbons: CASPT2 and CCSD(T) calculations of C2Au2 and C2Au4

International journal of quantum chemistry, 2023-12, Vol.123 (24)

2023

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Relativistic calculations of AuSi+ and AuSi

International journal of quantum chemistry, 2019-08, Vol.119 (16), p.n/a

2019

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Determination of nuclear quadrupole moments – An example of the synergy of ab initio calculations and microwave spectroscopy

AIP Conference Proceedings, 2015, Vol.1642 (1), p.204

Kellö Vladimir

2015

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Relativistic calculations of low-lying electronic states of ruthenium and osmium

Journal of physics. B, Atomic, molecular, and optical physics, 2014-01, Vol.47 (2), p.1-8

2014

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Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives

The Journal of chemical physics, 2009-10, Vol.131 (13), p.134312-134312-11

2009

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Together, Not Separately, OH and O 3 Oxidize Hg (0) to Hg (II) in the Atmosphere

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-11, Vol.126 (44), p.8266-8279

2022

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Excited states of aurocarbons: CASPT2 and CCSD (T) calculations of C 2 Au 2 and C 2 Au 4

International journal of quantum chemistry, 2023-12, Vol.123 (24)

2023

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The quadrupole moment of the Sb nucleus from molecular microwave data and calculated relativistic electric-field gradients

The Journal of chemical physics, 2006-05, Vol.124 (18), p.184308-184308-9

2006

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AuSi molecule revisited: IOTC/CASSCF/CASPT2 calculations

International journal of quantum chemistry, 2021-03, Vol.121 (5), p.n/a

2021

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Electric field gradients from shifted-nucleus calculations: an alternative to the point charge nuclear quadrupole moment model

The Journal of chemical physics, 2004-05, Vol.120 (19), p.9424-9426

2004

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Relativistic effects in atomic and molecular properties

Acta physica Slovaca, 2010-06, Vol.60 (3), p.259-391

2010

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The nuclear quadrupole moment of data 73Ge from molecular microwave

Molecular physics, 1999-01, Vol.96 (2), p.275-281

KELLO, VLADIMIR

1999

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Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems

Journal of chemical theory and computation, 2013-12, Vol.9 (12), p.5296-5304

2013

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Role of relativity in energy pattern of low-lying terms of Fe, Ru and Os

Computational and theoretical chemistry, 2016-05, Vol.1084, p.157-161

2016

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Theoretical study of PbO and the PbO anion

Chemical physics letters, 2005-06, Vol.408 (4), p.210-215

2005

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Optimized virtual orbitals for relativistic calculations: an alternative approach to the basis set construction for correlation calculations

Molecular physics, 2006-07, Vol.104 (13-14), p.2277-2292

2006

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Determination of the quadrupole moment of the halogen nuclei (Cl,Br,I) from molecular data

Molecular physics, 1996-09, Vol.89 (1), p.127-137

KELLO, VLADIMIR

1996

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Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties

The Journal of chemical physics, 2001-12, Vol.115 (21), p.9667-9674

2001

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Relativistic effects in low-lying electronic states of iron

Theoretical chemistry accounts, 2011-06, Vol.129 (3-5), p.561-566

2011

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The quadrupole moment of the As nucleus from molecular microwave data and calculated relativistic electric field gradients

Chemical physics letters, 2010-09, Vol.498 (1), p.10-13

2010

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Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S

Molecular physics, 2008-01, Vol.106 (20), p.2333-2344

2008

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Picture change and calculations of expectation values in approximate relativistic theories

International journal of quantum chemistry, 1998, Vol.68 (3), p.159-174

1998

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Nuclear quadrupole moments of bromine and iodine from combined atomic and molecular data

Physical review. A, Atomic, molecular, and optical physics, 2001-11, Vol.64 (5), Article 052507

2001

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Improved Mechanistic Model of the Atmospheric Redox Chemistry of Mercury

Together, Not Separately, OH and O3 Oxidize Hg(0) to Hg(II) in the Atmosphere

Excited states of aurocarbons: CASPT2 and CCSD(T) calculations of C2Au2 and C2Au4

Relativistic calculations of AuSi+ and AuSi

Determination of nuclear quadrupole moments – An example of the synergy of ab initio calculations and microwave spectroscopy

Relativistic calculations of low-lying electronic states of ruthenium and osmium

Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives

Together, Not Separately, OH and O 3 Oxidize Hg (0) to Hg (II) in the Atmosphere

Excited states of aurocarbons: CASPT2 and CCSD (T) calculations of C 2 Au 2 and C 2 Au 4

The quadrupole moment of the Sb nucleus from molecular microwave data and calculated relativistic electric-field gradients

AuSi molecule revisited: IOTC/CASSCF/CASPT2 calculations

Electric field gradients from shifted-nucleus calculations: an alternative to the point charge nuclear quadrupole moment model

Relativistic effects in atomic and molecular properties

The nuclear quadrupole moment of data 73Ge from molecular microwave

Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems

Role of relativity in energy pattern of low-lying terms of Fe, Ru and Os

Theoretical study of PbO and the PbO anion

Optimized virtual orbitals for relativistic calculations: an alternative approach to the basis set construction for correlation calculations

Determination of the quadrupole moment of the halogen nuclei (Cl,Br,I) from molecular data

Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties

Relativistic effects in low-lying electronic states of iron

The quadrupole moment of the As nucleus from molecular microwave data and calculated relativistic electric field gradients

Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S

Picture change and calculations of expectation values in approximate relativistic theories

Nuclear quadrupole moments of bromine and iodine from combined atomic and molecular data

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