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Electronic and geometrical structures of Pt3 and Pt4. An ab initio one-electron proposal

Chemical physics letters, 1994-01, Vol.217 (3), p.283-287

1994

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X-X direct bonds versus bridged structures in group 13 X2H2 potential energy surfaces

Journal of the American Chemical Society, 1993-06, Vol.115 (11), p.4870-4878

1993

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Theoretical calculations on Nb and Ta trihydride complexes. Relations with the problem of quantum mechanical exchange coupling

Journal of the American Chemical Society, 1991-12, Vol.113 (26), p.9896-9898

1991

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Theoretical study of the electronic structure of the BaH molecule

The Journal of chemical physics, 1992-05, Vol.96 (10), p.7646-7655

1992

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Aminolysis of sulfinamoyl-esters, -sulfonamides and -sulfones. Thiooxamate and thiourea formation via a sulfine intermediate. Thiophilic or carbophilic reaction?

Tetrahedron, 1996-11, Vol.52 (47), p.14865-14876

1996

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Synthesis, X-ray crystal structure, NMR characterization and theoretical calculations on [Cp2Ta(η2-H2)(CO)]+, the first thermally stable group 5 dihydrogen complex

New journal of chemistry, 2001, Vol.25 (1), p.55-62

2001

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Cu as a one-electron atom: Molecular structure and dissociation energy of CuOH

Chemical physics letters, 1985-01, Vol.119 (5), p.397-402

1985

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Coordination Modes of Boranes in Polyhydride Ruthenium Complexes: σ-Borane versus Dihydridoborate

Organometallics, 2005-06, Vol.24 (12), p.2935-2943

2005

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Theoretical Studies of the Hydroxide-Catalyzed P−O Cleavage Reactions of Neutral Phosphate Triesters and Diesters in Aqueous Solution: Examination of the Changes Induced by H/Me Substitution

The journal of physical chemistry. B, 2005-12, Vol.109 (47), p.22570-22580

2005

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Structures of X2F4, from carbon to lead. Unsaturation through fluorine bridges in Group 14

Journal of the American Chemical Society, 1990-12, Vol.112 (25), p.9121-9130

1990

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Electronic structure and optical spectrum of the copper-ethylene complex

Journal of physical chemistry (1952), 1986-06, Vol.90 (13), p.2870-2877

1986

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Ruthenium Complexes Containing Two Ru−(η2-Si−H) Bonds: Synthesis, Spectroscopic Properties, Structural Data, Theoretical Calculations, and Reactivity Studies

Journal of the American Chemical Society, 1999-07, Vol.121 (28), p.6668-6682

1999

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Structure and Bonding in a Disilazane Ruthenium Complex. Catalytic Selective Deuteration of Disilazane

Organometallics, 2005-08, Vol.24 (16), p.3824-3826

2005

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Stabilization of a π double bond between two boron atoms: A theoretical approach

Chemical physics letters, 1987-04, Vol.136 (1), p.52-56

1987

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Exchange Processes in Complexes with Two Ruthenium (η2-Silane) Linkages: Role of the Secondary Interactions between Silicon and Hydrogen Atoms

Organometallics, 2002-11, Vol.21 (24), p.5347-5357

2002

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A new method for the calculation of dispersion energies. Application of alkali-rare-gas interactions

Journal of physics. B, Atomic and molecular physics, 1985-06, Vol.18 (12), p.2433-2451

1985

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Effective Group Potentials. 1. Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-01, Vol.105 (1), p.198-205

2001

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Electronic structure and relative stability of isomers of thiophosphorus compounds, HPX2, HPXY, and ClPX2 (X, Y = O, S)

Inorganic chemistry, 1989-08, Vol.28 (16), p.3099-3107

1989

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Reactivity of Phosphate Monoester Monoanions in Aqueous Solution. 2. A Theoretical Study of the Elusive Zwitterion Intermediates RO+(H)PO32

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-07, Vol.106 (27), p.6521-6526

2002

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Theoretical calculations on niobium and tantalum trihydride complexes. Relations with the problem of quantum mechanical exchange coupling

Journal of the American Chemical Society, 1991-12, Vol.113 (26), p.9896-9898

1991

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9-BBN activation. Synthesis, crystal structure and theoretical characterization of the ruthenium complex Ru[(μ-H) 2BC 8H 14] 2(PCy 3)

Journal of organometallic chemistry, 2003-08, Vol.680 (1), p.182-187

2003

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Extended Gaussian-type valence basis sets for calculations involving nonempirical core pseudopotentials. II. PS-21 G Basis for Li to Ca and Ga to Kr atoms

International journal of quantum chemistry, 1992-05, Vol.42 (3), p.509-521

1992

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Aromaticity or non aromaticity in germanazenes? Theoretical studies on germanazenes, the N-cyano analogs and their carbodiimide isomers

Journal of organometallic chemistry, 2004-10, Vol.689 (21), p.3279-3286

2004

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New atomic pseudopotentials for electronic structure calculations of molecules and solids

Chemical physics letters, 1974-01, Vol.27 (2), p.191-194

1974

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Calculation and analysis of the low-lying excited 3,1Σ + states of copper hydride

Chemical physics letters, 1986-12, Vol.132 (2), p.205-208

1986

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Electronic and geometrical structures of Pt3 and Pt4. An ab initio one-electron proposal

X-X direct bonds versus bridged structures in group 13 X2H2 potential energy surfaces

Theoretical calculations on Nb and Ta trihydride complexes. Relations with the problem of quantum mechanical exchange coupling

Theoretical study of the electronic structure of the BaH molecule

Aminolysis of sulfinamoyl-esters, -sulfonamides and -sulfones. Thiooxamate and thiourea formation via a sulfine intermediate. Thiophilic or carbophilic reaction?

Synthesis, X-ray crystal structure, NMR characterization and theoretical calculations on [Cp2Ta(η2-H2)(CO)]+, the first thermally stable group 5 dihydrogen complex

Cu as a one-electron atom: Molecular structure and dissociation energy of CuOH

Coordination Modes of Boranes in Polyhydride Ruthenium Complexes: σ-Borane versus Dihydridoborate

Theoretical Studies of the Hydroxide-Catalyzed P−O Cleavage Reactions of Neutral Phosphate Triesters and Diesters in Aqueous Solution: Examination of the Changes Induced by H/Me Substitution

Structures of X2F4, from carbon to lead. Unsaturation through fluorine bridges in Group 14

Electronic structure and optical spectrum of the copper-ethylene complex

Ruthenium Complexes Containing Two Ru−(η2-Si−H) Bonds: Synthesis, Spectroscopic Properties, Structural Data, Theoretical Calculations, and Reactivity Studies

Structure and Bonding in a Disilazane Ruthenium Complex. Catalytic Selective Deuteration of Disilazane

Stabilization of a π double bond between two boron atoms: A theoretical approach

Exchange Processes in Complexes with Two Ruthenium (η2-Silane) Linkages: Role of the Secondary Interactions between Silicon and Hydrogen Atoms

A new method for the calculation of dispersion energies. Application of alkali-rare-gas interactions

Effective Group Potentials. 1. Method

Electronic structure and relative stability of isomers of thiophosphorus compounds, HPX2, HPXY, and ClPX2 (X, Y = O, S)

Reactivity of Phosphate Monoester Monoanions in Aqueous Solution. 2. A Theoretical Study of the Elusive Zwitterion Intermediates RO+(H)PO32

Theoretical calculations on niobium and tantalum trihydride complexes. Relations with the problem of quantum mechanical exchange coupling

9-BBN activation. Synthesis, crystal structure and theoretical characterization of the ruthenium complex Ru[(μ-H) 2BC 8H 14] 2(PCy 3)

Extended Gaussian-type valence basis sets for calculations involving nonempirical core pseudopotentials. II. PS-21 G Basis for Li to Ca and Ga to Kr atoms

Aromaticity or non aromaticity in germanazenes? Theoretical studies on germanazenes, the N-cyano analogs and their carbodiimide isomers

New atomic pseudopotentials for electronic structure calculations of molecules and solids

Calculation and analysis of the low-lying excited 3,1Σ + states of copper hydride

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