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Ab initio calculations of molecular properties of low–lying electronic states of 2–cyclopenten–1–one – link with biological activity

Journal of molecular modeling, 2012-10, Vol.18 (10), p.4751-4759

2012

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An ab initio Investigation of the dipole moment of the CO 2…CO complex

Chemical physics letters, 2000, Vol.319 (3), p.231-237

2000

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An ab initio Investigation of the dipole moment of the CO2…CO complex

Chemical physics letters, 2000-03, Vol.319 (3-4), p.231-237

2000

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Ab initio MB RSPT calculations of barriers of non-rigid rearrangements of complex hydrides LiBH4 and Li2BeH4

Chemical physics letters, 1984-05, Vol.106 (5), p.455-459

1984

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Ab Initio MBPT(4) Calculations of the Inversion Potential Function of NH3

Croatica Chemica Acta, 1985, Vol.57 (6), p.1661

1985

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Ab initio studies of chemical equilibria. A refined approach to the reaction NH −2 + H 2 ⇌ NH 3 + H

Chemical physics letters, 1979, Vol.61 (1), p.85-87

1979

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Ab initio studies of chemical equilibria. A refined approach to the reaction NH−2 + H2 ⇌ NH3 + H

Chemical physics letters, 1979-02, Vol.61 (1), p.85-87

1979

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AB initio studies of chemical equilibria. Application of many-body rayleigh-schrödinger perturbation theory up to third order to the proton affinity of water

Chemical physics letters, 1978-09, Vol.58 (1), p.83-86

1978

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Ab initio studies of chemical equilibria. Equilibria containing first row hydrides AH 2, AH 3, and AH 4 and their positive ions

Chemical physics letters, 1978, Vol.53 (3), p.555-559

1978

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Accuracy assessment of the ROHF — CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O 2, CN, and NO

Journal of molecular structure. Theochem, 2001-07, Vol.547 (1), p.219-232

2001

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Accuracy assessment of the ROHF — CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN, and NO

Journal of molecular structure. Theochem, 2001-07, Vol.547 (1-3), p.219-232

2001

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Accuracy in ab initio reaction-energy computations. 1. Compounds of first-row elements

Journal of physical chemistry (1952), 1990-07, Vol.94 (15), p.5694-5710

1990

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Activation barriers of S N2 reactions: F − + CH 3F and H − + CH 3F. Fourth-order MB RSPT calculations

Chemical physics letters, 1984, Vol.105 (6), p.625-629

1984

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Activation barriers of SN2 reactions: F-+CH3F and H-+CH3F. Fourth-order MB RSPT calculations

Chemical physics letters, 1984-04, Vol.105 (6), p.625-629

1984

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Applications of perturbation theory to the chemical problems potential energy curves of BH, F 2 and N 2

Molecular physics, 1979-11, Vol.38 (5), p.1621-1633

1979

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Applications of perturbation theory to the chemical problems potential energy curves of BH, F2 and N2

Molecular physics, 1979-01, Vol.38 (5), p.1621-1633

1979

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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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The beryllium atom—water molecule interaction A many-body perturbation theory study

Chemical physics letters, 1990-11, Vol.174 (1), p.19-24

1990

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Can the coupled cluster method improve many-body perturbation theory reaction energies significantly? the H 2CO → H 2 + CO reaction

Chemical physics letters, 1987, Vol.135 (4), p.346-351

1987

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Can the coupled cluster method improve many-body perturbation theory reaction energies significantly? The H2CO→H2+CO reaction

Chemical physics letters, 1987-04, Vol.135 (4-5), p.346-351

1987

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A CAS SCF study of reactive interactions between Be(3P) and H2(1Σg+)

Theoretica Chimica Acta, 1992-11, Vol.81 (6), p.417-424

1992

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The change of picture of the Hellmann–Feynman force operator in approximate relativistic methods

Journal of molecular structure. Theochem, 2001-07, Vol.547 (1), p.35-53

2001

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Complete fourth-order many-body perturbation theory calculations of the dipole moment and dipole polarizability of FH

Chemical physics letters, 1983-03, Vol.95 (3), p.226-231

1983

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Correlation effects and bond-correlation energies in the series of molecules including C1 to C4 hydrocarbons. Fourth-order MB-RSPT (many-body Rayleigh-Schroedinger perturbation theory) calculations

Journal of the American Chemical Society, 1984-10, Vol.106 (20), p.5864-5871

1984

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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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Ab initio calculations of molecular properties of low–lying electronic states of 2–cyclopenten–1–one – link with biological activity

An ab initio Investigation of the dipole moment of the CO 2…CO complex

An ab initio Investigation of the dipole moment of the CO2…CO complex

Ab initio MB RSPT calculations of barriers of non-rigid rearrangements of complex hydrides LiBH4 and Li2BeH4

Ab Initio MBPT(4) Calculations of the Inversion Potential Function of NH3

Ab initio studies of chemical equilibria. A refined approach to the reaction NH −2 + H 2 ⇌ NH 3 + H

Ab initio studies of chemical equilibria. A refined approach to the reaction NH−2 + H2 ⇌ NH3 + H

AB initio studies of chemical equilibria. Application of many-body rayleigh-schrödinger perturbation theory up to third order to the proton affinity of water

Ab initio studies of chemical equilibria. Equilibria containing first row hydrides AH 2, AH 3, and AH 4 and their positive ions

Accuracy assessment of the ROHF — CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O 2, CN, and NO

Accuracy assessment of the ROHF — CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN, and NO

Accuracy in ab initio reaction-energy computations. 1. Compounds of first-row elements

Activation barriers of S N2 reactions: F − + CH 3F and H − + CH 3F. Fourth-order MB RSPT calculations

Activation barriers of SN2 reactions: F-+CH3F and H-+CH3F. Fourth-order MB RSPT calculations

Applications of perturbation theory to the chemical problems potential energy curves of BH, F 2 and N 2

Applications of perturbation theory to the chemical problems potential energy curves of BH, F2 and N2

AuSi molecule revisited: IOTC/CASSCF/CASPT2 calculations

The beryllium atom—water molecule interaction A many-body perturbation theory study

Can the coupled cluster method improve many-body perturbation theory reaction energies significantly? the H 2CO → H 2 + CO reaction

Can the coupled cluster method improve many-body perturbation theory reaction energies significantly? The H2CO→H2+CO reaction

A CAS SCF study of reactive interactions between Be(3P) and H2(1Σg+)

The change of picture of the Hellmann–Feynman force operator in approximate relativistic methods

Complete fourth-order many-body perturbation theory calculations of the dipole moment and dipole polarizability of FH

Correlation effects and bond-correlation energies in the series of molecules including C1 to C4 hydrocarbons. Fourth-order MB-RSPT (many-body Rayleigh-Schroedinger perturbation theory) calculations

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

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