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Software News and Update MOLCAS 7: The Next Generation

Journal of computational chemistry, 2010, Vol.31 (1), p.224-247

2010

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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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CCSD(T) calculations of the electron affinity of the uracil molecule

Chemical physics letters, 2009-10, Vol.481 (1), p.107-111

2009

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Optimized virtual orbitals for correlated calculations: an alternative approach

Molecular physics, 2005-08, Vol.103 (15-16), p.2141-2157

2005

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Laudatio for Ivan Černušák

International journal of quantum chemistry, 2023-12, Vol.123 (24), p.1-2

2023

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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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Aun (n = 1,11) Clusters Interacting With Lone-Pair Ligands

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-06, Vol.120 (22), p.3938-3949

2016

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A comparative DFT study of interactions of Au and small gold clusters Aun (n=2–4) with CH3S and CH2 radicals

Chemical physics letters, 2017-03, Vol.671, p.84-91

2017

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DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO–CCSD(T) Benchmark Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-09, Vol.125 (34), p.7382-7395

2021

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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

Volltextzugriff (PDF)

Au n (n = 1,11) Clusters Interacting With Lone-Pair Ligands

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-06, Vol.120 (22), p.3938-3949

2016

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DFT Modeling of Cross-Linked Polyethylene: Role of Gold Atoms and Dispersion Interactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-02, Vol.122 (5), p.1496-1503

2018

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Asbestos danger in central Europe is not yet over - the situation in the Czech Republic

Central European journal of public health, 2022-06, Vol.30 (2), p.67-73

2022

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MOLCAS 7: The Next Generation

Journal of computational chemistry, 2010-01, Vol.31 (1), p.224-247

2010

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Correction to “DFT Modeling of Cross-Linked Polyethylene: Role of Gold Atoms and Dispersion Interactions”

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-05, Vol.122 (18), p.4591-4592

2018

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‘Relativistic bond’ in complexes of Cu, Ag, and Au elements with phosphine

Chemical physics letters, 2010-01, Vol.484 (4), p.154-159

2010

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Cerebral Performance Category score in patients after out-of-hospital cardiac arrest

Neuro endocrinology letters, 2023-10, Vol.44 (7), p.482

2023

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Electronic structure and electric properties of the alkali metal dimers

The Journal of chemical physics, 1995-12, Vol.103 (22), p.9692-9704

1995

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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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Benchmark CCSD(T) and DFT study of binding energies in Be 7 − 12 : in search of reliable DFT functional for beryllium clusters

Molecular physics, 2018-05, Vol.116 (10), p.1259-1274

2018

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Towards the full coupled-cluster model with triples: a retrospective after 25 years

Molecular physics, 2010-11, Vol.108 (21-23), p.2933-2940

2010

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Benchmark CCSD(T) and DFT study of binding energies in Be7 - 12: in search of reliable DFT functional for beryllium clusters

Molecular physics, 2018-05, Vol.116 (10), p.1259

2018

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The dipole moment and molecular properties of CaH: A theoretical study

Chemical physics letters, 2006-08, Vol.426 (4), p.252-256

2006

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Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene

Physical chemistry chemical physics : PCCP, 2017-11, Vol.19 (42), p.28897-2896

2017

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TRNSYS Software Model of Solar System with Long-Term Storage

Advanced Materials Research, 2013, Vol.649, p.303-306

2013

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Software News and Update MOLCAS 7: The Next Generation

Relativistic effects in atomic and molecular properties

CCSD(T) calculations of the electron affinity of the uracil molecule

Optimized virtual orbitals for correlated calculations: an alternative approach

Laudatio for Ivan Černušák

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

Aun (n = 1,11) Clusters Interacting With Lone-Pair Ligands

A comparative DFT study of interactions of Au and small gold clusters Aun (n=2–4) with CH3S and CH2 radicals

DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO–CCSD(T) Benchmark Calculations

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

Au n (n = 1,11) Clusters Interacting With Lone-Pair Ligands

DFT Modeling of Cross-Linked Polyethylene: Role of Gold Atoms and Dispersion Interactions

Asbestos danger in central Europe is not yet over - the situation in the Czech Republic

MOLCAS 7: The Next Generation

Correction to “DFT Modeling of Cross-Linked Polyethylene: Role of Gold Atoms and Dispersion Interactions”

‘Relativistic bond’ in complexes of Cu, Ag, and Au elements with phosphine

Cerebral Performance Category score in patients after out-of-hospital cardiac arrest

Electronic structure and electric properties of the alkali metal dimers

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

Benchmark CCSD(T) and DFT study of binding energies in Be 7 − 12 : in search of reliable DFT functional for beryllium clusters

Towards the full coupled-cluster model with triples: a retrospective after 25 years

Benchmark CCSD(T) and DFT study of binding energies in Be7 - 12: in search of reliable DFT functional for beryllium clusters

The dipole moment and molecular properties of CaH: A theoretical study

Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene

TRNSYS Software Model of Solar System with Long-Term Storage

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