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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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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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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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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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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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Relativistic effects in atomic and molecular properties

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

2010

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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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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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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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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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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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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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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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Theoretical study of PbO and the PbO anion

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

2005

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Electric quadrupole moment of the 27Al nucleus: Converging results from the AlF and AlCl molecules and the Al atom

Chemical physics letters, 1999-05, Vol.304 (5-6), p.414-422

1999

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Theoretical study of molecular properties of low-lying electronic excited states of H 2 O and H 2 S

Molecular physics, 2008-10, Vol.106 (20), p.2333-2344

2008

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The quadrupole moment of the [formula omitted]K and [formula omitted]K nuclei from microwave data for KF and KCl

Chemical physics letters, 1998-08, Vol.292 (4-6), p.403-410

1998

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Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll approximation

Theoretical chemistry accounts, 1997-08, Vol.96 (3), p.166-175

1997

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The quadrupole moment of the 3∕2+ nuclear ground state of Au197 from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state

The Journal of chemical physics, 2005-03, Vol.122 (12)

2005

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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

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

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

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

AuSi molecule revisited: IOTC/CASSCF/CASPT2 calculations

Relativistic effects in atomic and molecular properties

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

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

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

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

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

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

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

Theoretical study of PbO and the PbO anion

Electric quadrupole moment of the 27Al nucleus: Converging results from the AlF and AlCl molecules and the Al atom

Theoretical study of molecular properties of low-lying electronic excited states of H 2 O and H 2 S

The quadrupole moment of the [formula omitted]K and [formula omitted]K nuclei from microwave data for KF and KCl

Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll approximation

The quadrupole moment of the 3∕2+ nuclear ground state of Au197 from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state

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