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Computational study on the kinetics of the reaction of N(4S) with CH2F

Chemical physics letters, 2003-06, Vol.374 (5-6), p.594-600

2003

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Torquoelectronic effect in the control of the stereoselectivity of ketene-imine cycloaddition reactions

Journal of organic chemistry, 1993-12, Vol.58 (25), p.7036-7037

1993

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An ab initio study on the mechanism of the ketene-imine cycloaddition reaction

Journal of the American Chemical Society, 1992-07, Vol.114 (15), p.6249-6251

1992

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Mechanistic Aspects of the Abstraction of an Allylic Hydrogen in the Chlorine Atom Reaction with 2-Methyl-1,3-Butadiene (Isoprene)

Journal of the American Chemical Society, 2001-10, Vol.123 (42), p.10348-10353

2001

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Trimethylene Sulfide···(HCl) n (n = 1, 2) Complexes: A Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-02, Vol.107 (6), p.899-907

2003

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A comparison of hybrid density functional theory with photoemission of surface oxides of δ-plutonium

Surface science, 2006-04, Vol.600 (8), p.1637-1640

2006

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A theoretical analysis of the weakly bound complexes H3P ... XY (XY = HBr, HCl, Br2, brcl), H3N ... BrCl

Chemical physics letters, 2003-04, Vol.371 (3-4), p.386-393

2003

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The N2O·N2O, N2O·SO2, and (N2O)2·SO2 van der Waals Complexes: An ab Initio Theoretical Analysis

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-03, Vol.108 (11), p.2062-2071

2004

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QUALITY: A program to assess basis set quality

Computer physics communications, 1998-09, Vol.113 (1), p.85-104

Sordo, J.A.

1998

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Performance of CCSDT for first row AB/AB− diatomics: Dissociation energies and electron affinities

The Journal of chemical physics, 2001-02, Vol.114 (5), p.1974-1980

Sordo, J. A.

2001

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Anomeric Effect in 1,3-Dioxole: A Theoretical Study

Journal of the American Chemical Society, 1996-10, Vol.118 (41), p.9850-9854

1996

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Ab Initio Study on the (OCS)2·CO2 van der Waals Trimers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-04, Vol.106 (15), p.3690-3701

2002

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Ab initio and DFT studies on van der Waals trimers: The OCS · (CO2)2 complexes

Journal of computational chemistry, 2002-03, Vol.23 (4), p.444-455

2002

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(OCS)3 van der Waals Complex: A Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-10, Vol.107 (39), p.7845-7851

2003

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Some comments on the counterpoise correction for the basis set superposition error at the correlated level

International journal of quantum chemistry, 1993-12, Vol.48 (6), p.375-384

1993

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Ab initio study of the Lewis acid-catalyzed Diels-Alder reaction of sulfur dioxide with isoprene: regioselectivity and stereoselectivity

Journal of the American Chemical Society, 1994-01, Vol.116 (2), p.763-764

1994

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On the validity of the counterpoise correction for the basis set superposition error including the fragment relaxation terms

Theoretical chemistry accounts, 1998-02, Vol.99 (1), p.68-70

1998

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Ab Initio Study of the Thermal and Lewis Acid-Catalyzed Hetero Diels-Alder Reactions of 1,3-Butadiene and Isoprene with Sulfur Dioxide

Journal of organic chemistry, 1994-12, Vol.59 (26), p.8058-8064

1994

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Theoretical study of the gas-phase addition of HF and HCl to ethylene: Analysis of the catalytic action of dimeric halides

Journal of computational chemistry, 1995-06, Vol.16 (6), p.659-666

1995

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ANACAL: a program to carry out a configurational analysis of the wave function of reactive systems

Computer physics communications, 1993-07, Vol.76 (2), p.235-249

1993

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A theoretical study on the mechanism of the reaction between Cl atoms and nitrobenzene

Chemical physics letters, 2004-07, Vol.392 (1), p.236-241

2004

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A computational study on the reaction of N(2D) atoms with CH2Cl radicals

Chemical physics letters, 2006-04, Vol.422 (1-3), p.276-281

2006

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Potential Energy Surface for the Chlorine Atom Reaction with Ethylene: A Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-11, Vol.104 (46), p.10842-10854

2000

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Acid-catalyzed hydrogenation of ethylene: a theoretical analysis of bifunctional catalysis

Journal of physical chemistry (1952), 1992-02, Vol.96 (3), p.1185-1188

1992

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On the important role played by polarization functions in calculations involving hypervalent molecules

Chemical physics letters, 2000-01, Vol.316 (1), p.167-170

Sordo, J.A.

2000

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Computational study on the kinetics of the reaction of N(4S) with CH2F

Torquoelectronic effect in the control of the stereoselectivity of ketene-imine cycloaddition reactions

An ab initio study on the mechanism of the ketene-imine cycloaddition reaction

Mechanistic Aspects of the Abstraction of an Allylic Hydrogen in the Chlorine Atom Reaction with 2-Methyl-1,3-Butadiene (Isoprene)

Trimethylene Sulfide···(HCl) n (n = 1, 2) Complexes: A Theoretical Study

A comparison of hybrid density functional theory with photoemission of surface oxides of δ-plutonium

A theoretical analysis of the weakly bound complexes H3P ... XY (XY = HBr, HCl, Br2, brcl), H3N ... BrCl

The N2O·N2O, N2O·SO2, and (N2O)2·SO2 van der Waals Complexes: An ab Initio Theoretical Analysis

QUALITY: A program to assess basis set quality

Performance of CCSDT for first row AB/AB− diatomics: Dissociation energies and electron affinities

Anomeric Effect in 1,3-Dioxole: A Theoretical Study

Ab Initio Study on the (OCS)2·CO2 van der Waals Trimers

Ab initio and DFT studies on van der Waals trimers: The OCS · (CO2)2 complexes

(OCS)3 van der Waals Complex: A Theoretical Study

Some comments on the counterpoise correction for the basis set superposition error at the correlated level

Ab initio study of the Lewis acid-catalyzed Diels-Alder reaction of sulfur dioxide with isoprene: regioselectivity and stereoselectivity

On the validity of the counterpoise correction for the basis set superposition error including the fragment relaxation terms

Ab Initio Study of the Thermal and Lewis Acid-Catalyzed Hetero Diels-Alder Reactions of 1,3-Butadiene and Isoprene with Sulfur Dioxide

Theoretical study of the gas-phase addition of HF and HCl to ethylene: Analysis of the catalytic action of dimeric halides

ANACAL: a program to carry out a configurational analysis of the wave function of reactive systems

A theoretical study on the mechanism of the reaction between Cl atoms and nitrobenzene

A computational study on the reaction of N(2D) atoms with CH2Cl radicals

Potential Energy Surface for the Chlorine Atom Reaction with Ethylene: A Theoretical Study

Acid-catalyzed hydrogenation of ethylene: a theoretical analysis of bifunctional catalysis

On the important role played by polarization functions in calculations involving hypervalent molecules

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