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Ab initio studies on complexes of ozone with diatomic molecules

Structural chemistry, 2023-02, Vol.34 (1), p.317-325

Grein, Friedrich

2023

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Twist Angles and Rotational Energy Barriers of Biphenyl and Substituted Biphenyls

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-04, Vol.106 (15), p.3823-3827

Grein, Friedrich

2002

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Complexes of LiF and LiCl with LiF, LiCl, LiH, HF, HCl, H2, Li2, F2, Cl2, FCl, H2O and NH3. Structures, energies and vibrational frequencies

Molecular physics, 2023-02, Vol.121 (4)

Grein, Friedrich

2023

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Dimers and trimers of HF, H2O, NH3 and CH4 with N2. Ab initio studies on structures and vibrational frequencies

Molecular physics, 2021-04, Vol.119 (8)

Grein, Friedrich

2021

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Theoretical studies on complexes with ammonia: comparison with H2O complexes: hydrogen bonding

Molecular physics, 2021-06, Vol.119 (12)

Grein, Friedrich

2021

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Ab initio studies on the NO(X2II) − O2(X3 Σg−) van der Waals complexes in the doublet state

Molecular physics, 2020-02, Vol.118 (3)

Grein, Friedrich

2020

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High-level ab initio studies of the complex formed between CO and O 2

Chemical physics, 2017-05, Vol.488-489, p.11-16

Grein, Friedrich

2017

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High-level ab initio studies of NO(X 2 Π)–O 2 (X 3 Σ g − ) van der Waals complexes in quartet states

Molecular physics, 2018-05, Vol.116 (9), p.1251-1257

Grein, Friedrich

2018

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Pseudo Jahn-Teller coupling in trioxides XO3((0,1,-1)) with 22 and 23 valence electrons

The Journal of chemical physics, 2013-05, Vol.138 (20), p.204305-204305

Grein, Friedrich

2013

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Structure and properties of the anions MF4−, MCl4− and MBr4− (M = C, Si, Ge)

Molecular physics, 2015-04, Vol.113 (8), p.790-800

Grein, Friedrich

2015

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Rare Gas Effects on Hyperfine Coupling Constants of BO, AlO, and GaO

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-10, Vol.109 (41), p.9270-9278

Grein, Friedrich

2005

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Trihalide cations MF3 +, MCl3 + and MBr 3 + , M = B, Al, Ga: pseudo Jahn–Teller coupling, electronic spectra and ionization potentials of MX3

Theoretical chemistry accounts, 2014-06, Vol.133 (6), Article 1482

Grein, Friedrich

2014

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Ground and excited states of BF3+. Coupled cluster and density functional studies

Chemical physics, 2013-09, Vol.423, p.151-156

Grein, Friedrich

2013

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Density functional theory and multireference configuration interaction studies on low-lying excited states of TiO2

The Journal of chemical physics, 2007-01, Vol.126 (3), p.034313-034313

Grein, Friedrich

2007

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Multireference configuration interaction studies on higher valence and Rydberg states of OClO, ionization potentials, and electron detachment energies

The Journal of chemical physics, 2011-07, Vol.135 (4), p.044304-044304-8

Grein, Friedrich

2011

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Influence of diffuse and polarization functions on the second-order Møller–Plesset optimized dihedral angle of biphenyl

Theoretical chemistry accounts, 2003-06, Vol.109 (5), p.274-277

Grein, Friedrich

2003

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The electronic spectrum and photodissociation of dinitrogen tetroxide ( N 2 O 4 ) : Multireference configuration interaction studies

The Journal of chemical physics, 2010-10, Vol.133 (14), p.144311-144311-9

Grein, Friedrich

2010

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Vertical excitation energies of ClOOCl, ClClO2 and ClOClO, and photodissociation of ClOOCl. Multireference configuration interaction studies

Chemical physics, 2011-04, Vol.382 (1-3), p.34-40

Grein, Friedrich

2011

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Theoretical studies on the electronic spectrum of selenium dioxide. Comparison with ozone and sulfur dioxide

Chemical physics, 2009-06, Vol.360 (1-3), p.1-6

Grein, Friedrich

2009

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Excited States of Dibromine Monoxide (Br2O): MRCI, Coupled Cluster, and Density Functional Studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-05, Vol.114 (20), p.6157-6163

Grein, Friedrich

2010

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Hartree–Fock and standard density functional theory methods applied to excited states: The case of NO2

Chemical physics letters, 2008-03, Vol.455 (1-3), p.124-130

Grein, Friedrich

2008

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Theoretical studies on ground and excited states of the BrO4 radical

Chemical physics letters, 2009-11, Vol.482 (1-3), p.34-37

Grein, Friedrich

2009

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Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin–orbit method

The Journal of chemical physics, 2003-06, Vol.118 (21), p.9552-9562

2003

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The ClO4 radical: a theoretical study on ground and excited states

Molecular physics, 2009-10, Vol.107 (19), p.2005-2013

Grein, Friedrich

2009

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DFT and MRCI studies on ground and excited states of CrO2

Chemical physics, 2008-01, Vol.343 (2-3), p.231-240

Grein, Friedrich

2008

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Ab initio studies on complexes of ozone with diatomic molecules

Twist Angles and Rotational Energy Barriers of Biphenyl and Substituted Biphenyls

Complexes of LiF and LiCl with LiF, LiCl, LiH, HF, HCl, H2, Li2, F2, Cl2, FCl, H2O and NH3. Structures, energies and vibrational frequencies

Dimers and trimers of HF, H2O, NH3 and CH4 with N2. Ab initio studies on structures and vibrational frequencies

Theoretical studies on complexes with ammonia: comparison with H2O complexes: hydrogen bonding

Ab initio studies on the NO(X2II) − O2(X3 Σg−) van der Waals complexes in the doublet state

High-level ab initio studies of the complex formed between CO and O 2

High-level ab initio studies of NO(X 2 Π)–O 2 (X 3 Σ g − ) van der Waals complexes in quartet states

Pseudo Jahn-Teller coupling in trioxides XO3((0,1,-1)) with 22 and 23 valence electrons

Structure and properties of the anions MF4−, MCl4− and MBr4− (M = C, Si, Ge)

Rare Gas Effects on Hyperfine Coupling Constants of BO, AlO, and GaO

Trihalide cations MF3 +, MCl3 + and MBr 3 + , M = B, Al, Ga: pseudo Jahn–Teller coupling, electronic spectra and ionization potentials of MX3

Ground and excited states of BF3+. Coupled cluster and density functional studies

Density functional theory and multireference configuration interaction studies on low-lying excited states of TiO2

Multireference configuration interaction studies on higher valence and Rydberg states of OClO, ionization potentials, and electron detachment energies

Influence of diffuse and polarization functions on the second-order Møller–Plesset optimized dihedral angle of biphenyl

The electronic spectrum and photodissociation of dinitrogen tetroxide ( N 2 O 4 ) : Multireference configuration interaction studies

Vertical excitation energies of ClOOCl, ClClO2 and ClOClO, and photodissociation of ClOOCl. Multireference configuration interaction studies

Theoretical studies on the electronic spectrum of selenium dioxide. Comparison with ozone and sulfur dioxide

Excited States of Dibromine Monoxide (Br2O): MRCI, Coupled Cluster, and Density Functional Studies

Hartree–Fock and standard density functional theory methods applied to excited states: The case of NO2

Theoretical studies on ground and excited states of the BrO4 radical

Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin–orbit method

The ClO4 radical: a theoretical study on ground and excited states

DFT and MRCI studies on ground and excited states of CrO2

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