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Ab InitioDetermination of the Torsion-Wagging and Wagging-Bending Infrared Band Structure Spectrum of Methylamine

Journal of molecular spectroscopy, 1998-10, Vol.191 (2), p.232-238

1998

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Influence of the vibrational zero-point energy correction on the amine inversion barrier and the far-infrared spectrum of methylamine

Chemical physics letters, 2000-07, Vol.324 (4), p.273-278

2000

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Ab initio determination of the roto-torsional energy levels of hydrogen peroxide

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2000-07, Vol.56A (8), p.1457-1468

2000

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On the dilemma of the potential energy calculations with geometry optimization for spectroscopic purposes: application to a two-dimensional problem

Chemical physics letters, 1999-06, Vol.306 (1), p.78-82

1999

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A Theoretical Study of the Methyl and Aldehyde Torsion FIR Spectra in Symmetric Propanal Isotopomers

Journal of molecular spectroscopy, 2000-05, Vol.201 (1), p.62-69

2000

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Variational Evaluation of the HSSH FIR Transitions: The Anomalous K-Doubling

Journal of molecular spectroscopy, 2000-10, Vol.203 (2), p.209-215

2000

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A theoretical study of the methyl torsional modes in the [formula omitted]3A u (T 1) ← [formula omitted]1A g (S 0) n → π spectrum of biacetyl

Chemical physics letters, 1994, Vol.221 (5), p.512-517

1994

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Multiple solutions and spatial symmetry properties of singlet and triplet states in the half-projected Hartree-Fock method

Chemical physics letters, 1994-03, Vol.219 (5), p.497-501

1994

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The torsional spectra of the isomeric butenes. An ab initio study of the far infrared and Raman spectra of trans-2-butene, cis-2-butene and 2-methylpropene (isobutene)

Journal of molecular structure, 1995-12, Vol.372 (2), p.257-266

1995

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The half-projected Hartree-Fock method: some new aspects

Journal of molecular structure. Theochem, 1993-11, Vol.287, p.55-61

1993

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Preface

Journal of molecular structure. Theochem, 2001-04, Vol.539 (1-3), p.9

2001

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A theoretical study of the methyl torsional modes in the ã3Au(T1)←X1Ag(S0) n→π spectrum of biacetyl

Chemical physics letters, 1994-04, Vol.221 (5-6), p.512-517

1994

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Preface

Journal of molecular structure. Theochem, 1999-12, Vol.493 (1-3), p.ix

1999

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Relationships between the activity of some H2-receptor agonists of histamine and their ab initio molecular electrostatic potential (MEP) and electron density comparison coefficients

European journal of medicinal chemistry, 1988, Vol.23 (1), p.7-10

1988

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Ab Initio Determination of Band Structures of Vibrational Spectra of Non-Rigid Molecules. Applications to Methylamine and Dimethylamine

Advances in Quantum Chemistry, 1998, Vol.32, p.145-166

1998

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A Theoretical Spectroscopic Study of the Ã1Au(S1) ← X̃1Ag(S0), n → π Transition in Biacetyl, (CH3CO)2

Journal of molecular spectroscopy, 1994-03, Vol.164 (1), p.66-78

1994

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Relationships between the activity of some H 2-receptor agonists of histamine and their ab initio molecular electrostatic potential (MEP) and electron density comparison coefficients

European journal of medicinal chemistry, 1988, Vol.23 (1), p.7-10

1988

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STO-4G-SCF-MO calculations and NMR measurements for alkenylphosphonic acids

Journal of molecular structure, 1990-03, Vol.218, p.175-181

1990

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An ab initio structural study of some derivatives of ibuprofen as possible anti-inflammatory agents

Journal of molecular structure. Theochem, 2001-03, Vol.537 (1), p.265-269

2001

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A study of the methyl internal rotation in the 2,3-dimethyl-5,8-dihydroxy-l,4-naphthosemlquinone radical anion

Journal of molecular structure, 1982, Vol.78 (1), p.113-119

1982

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Conformational Analysis of Some α-Phenylpropionic Acids with Anti-inflammatory Activity

Journal of pharmaceutical sciences, 1985-01, Vol.74 (1), p.47-49

1985

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Valence-shell correlation calculation of the co molecule in one-center expansion

Chemical physics letters, 1986-05, Vol.126 (3-4), p.314-316

1986

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A study of the nucleophilic attack of the beta-lactamic bond of antibiotics in water solution

Journal of molecular structure. Theochem, 2001-04, Vol.539 (1-3), p.233-243

2001

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Cndo/2 conformational calculation for conjugated and non-conjugated molecular systems

Journal of molecular structure, 1975-01, Vol.24 (2), p.345-355

1975

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SCF-MO calculations and NMR measurements for alkenylphosphonates

Journal of molecular structure, 1988-05, Vol.174, p.267-271

1988

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Ab InitioDetermination of the Torsion-Wagging and Wagging-Bending Infrared Band Structure Spectrum of Methylamine

Influence of the vibrational zero-point energy correction on the amine inversion barrier and the far-infrared spectrum of methylamine

Ab initio determination of the roto-torsional energy levels of hydrogen peroxide

On the dilemma of the potential energy calculations with geometry optimization for spectroscopic purposes: application to a two-dimensional problem

A Theoretical Study of the Methyl and Aldehyde Torsion FIR Spectra in Symmetric Propanal Isotopomers

Variational Evaluation of the HSSH FIR Transitions: The Anomalous K-Doubling

A theoretical study of the methyl torsional modes in the [formula omitted]3A u (T 1) ← [formula omitted]1A g (S 0) n → π spectrum of biacetyl

Multiple solutions and spatial symmetry properties of singlet and triplet states in the half-projected Hartree-Fock method

The torsional spectra of the isomeric butenes. An ab initio study of the far infrared and Raman spectra of trans-2-butene, cis-2-butene and 2-methylpropene (isobutene)

The half-projected Hartree-Fock method: some new aspects

Preface

A theoretical study of the methyl torsional modes in the ã3Au(T1)←X1Ag(S0) n→π spectrum of biacetyl

Preface

Relationships between the activity of some H2-receptor agonists of histamine and their ab initio molecular electrostatic potential (MEP) and electron density comparison coefficients

Ab Initio Determination of Band Structures of Vibrational Spectra of Non-Rigid Molecules. Applications to Methylamine and Dimethylamine

A Theoretical Spectroscopic Study of the Ã1Au(S1) ← X̃1Ag(S0), n → π Transition in Biacetyl, (CH3CO)2

Relationships between the activity of some H 2-receptor agonists of histamine and their ab initio molecular electrostatic potential (MEP) and electron density comparison coefficients

STO-4G-SCF-MO calculations and NMR measurements for alkenylphosphonic acids

An ab initio structural study of some derivatives of ibuprofen as possible anti-inflammatory agents

A study of the methyl internal rotation in the 2,3-dimethyl-5,8-dihydroxy-l,4-naphthosemlquinone radical anion

Conformational Analysis of Some α-Phenylpropionic Acids with Anti-inflammatory Activity

Valence-shell correlation calculation of the co molecule in one-center expansion

A study of the nucleophilic attack of the beta-lactamic bond of antibiotics in water solution

Cndo/2 conformational calculation for conjugated and non-conjugated molecular systems

SCF-MO calculations and NMR measurements for alkenylphosphonates

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