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On the Pt+ and Rh+ Catalytic Activity in the Nitrous Oxide Reduction by Carbon Monoxide

Journal of chemical theory and computation, 2008-11, Vol.4 (11), p.1886-1890

2008

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On the Catalytic Role of Ge+ and Se+ in the Oxygen Transport Activation of N2O by CO

Journal of chemical theory and computation, 2008-02, Vol.4 (2), p.316-321

2008

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Antioxidant Properties of Phenolic Compounds: H-Atom versus Electron Transfer Mechanism

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-06, Vol.108 (22), p.4916-4922

2004

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Gas-phase interaction between DNA and RNA bases and copper (II) ion: A density functional study

International journal of quantum chemistry, 2004, Vol.98 (4), p.347-354

2004

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CO2 Activation by Nb+ and NbO+ in the Gas Phase. A Case of Two-State Reactivity Process

Journal of chemical theory and computation, 2007-05, Vol.3 (3), p.811-815

2007

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Surface anchoring of a chiral salen macrocycle on a carboxy-functionalized platform via a multiple site esterification

Surface and interface analysis, 2011-07, Vol.43 (7), p.1095-1098

2011

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Structure, Conformation, and Electronic Properties of Apigenin, Luteolin, and Taxifolin Antioxidants. A First Principle Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-01, Vol.108 (1), p.92-96

2004

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Tautomeric equilibria of 2- and 4-thiouracil in gas phase and in solvent: A density functional study

International journal of quantum chemistry, 2001, Vol.82 (1), p.44-52

2001

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Gas-phase acidity of proline from density functional computations

International journal of quantum chemistry, 2001, Vol.84 (2), p.264-268

2001

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Gas-Phase Absolute Ca2+ and Mg2+ Affinity for Nucleic Acid Bases. A Theoretical Determination

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-12, Vol.107 (51), p.11533-11538

2003

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Proton Affinity and Protonation Sites of Aniline. Energetic Behavior and Density Functional Reactivity Indices

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-05, Vol.104 (17), p.4017-4021

2000

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Gas phase interaction of zinc ion with purine and pyrimidine DNA and RNA bases

International journal of quantum chemistry, 2007, Vol.107 (2), p.311-317

2007

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On the binding mode of urease active site inhibitors: A density functional study

International journal of quantum chemistry, 2008, Vol.108 (11), p.2023-2029

2008

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EPR Kinetic Evidence for Radical Intermediacy in the Oxidation of Secondary Amines to Nitrones by [Wo(O2)2OCOC5H4N]-[Bu4N+]

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-03, Vol.104 (12), p.2710-2715

2000

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Density functional treatment of water-carbon dioxide van der waals complex

International journal of quantum chemistry, 1994-11, Vol.52 (4), p.1011-1015

1994

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Adsorption of CO on model clusters simulating the Ni(100) surface, studied by means of the LCGTO-LSD method

Surface science, 1994-04, Vol.307, p.113-117

1994

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On the interaction between manganese cation (Mn2+) and the nucleic acid bases (T, U, C, A, G) in the gas phase

International journal of quantum chemistry, 2002, Vol.90 (2), p.903-909

2002

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Theoretical study of the chemisorption of oxygen on Cu(001)

Physics letters. A, 1992-05, Vol.165 (4), p.377-380

1992

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Chemisorption of atomic nitrogen on magnetic Ni(001)

Surface science, 1992-05, Vol.269-270, p.288-292

1992

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Hydrogen chemisorption on the Ni(100) surface: Electronic and magnetic properties from a local-spin-density study

Surface science, 1991-07, Vol.251-252, p.46-50

1991

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Geometries, singlet-triplet separations, dipole moments, ionization potentials, and vibrational frequencies in methylene (CH2) and halocarbenes (CHF, CF2, CCI2, CBr2, and CI2)

The Journal of chemical physics, 1992-10, Vol.97 (7), p.5031-5036

1992

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Theoretical study of molecular and dissociative adsorption of ethylene on silicon and germanium (100) surfaces

Surface science, 1991-07, Vol.251-252, p.894-899

Toscano, Marirosa

1991

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Density functional computations of proton affinity and gas-phase basicity of proline: Perspective

Journal of mass spectrometry., 2001, Vol.36 (3), p.301-305

2001

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Molecular quadrupole moments, second moments, and diamagnetic susceptibilities evaluated using the generalized gradient approximation in the framework of Gaussian density functional method

The Journal of chemical physics, 1996-08, Vol.105 (8), p.3206-3210

1996

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Singlet-triplet gap in HCI halocarbene

Chemical physics letters, 1993-10, Vol.213 (3-4), p.245-249

1993

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On the Pt+ and Rh+ Catalytic Activity in the Nitrous Oxide Reduction by Carbon Monoxide

On the Catalytic Role of Ge+ and Se+ in the Oxygen Transport Activation of N2O by CO

Antioxidant Properties of Phenolic Compounds: H-Atom versus Electron Transfer Mechanism

Gas-phase interaction between DNA and RNA bases and copper (II) ion: A density functional study

CO2 Activation by Nb+ and NbO+ in the Gas Phase. A Case of Two-State Reactivity Process

Surface anchoring of a chiral salen macrocycle on a carboxy-functionalized platform via a multiple site esterification

Structure, Conformation, and Electronic Properties of Apigenin, Luteolin, and Taxifolin Antioxidants. A First Principle Theoretical Study

Tautomeric equilibria of 2- and 4-thiouracil in gas phase and in solvent: A density functional study

Gas-phase acidity of proline from density functional computations

Gas-Phase Absolute Ca2+ and Mg2+ Affinity for Nucleic Acid Bases. A Theoretical Determination

Proton Affinity and Protonation Sites of Aniline. Energetic Behavior and Density Functional Reactivity Indices

Gas phase interaction of zinc ion with purine and pyrimidine DNA and RNA bases

On the binding mode of urease active site inhibitors: A density functional study

EPR Kinetic Evidence for Radical Intermediacy in the Oxidation of Secondary Amines to Nitrones by [Wo(O2)2OCOC5H4N]-[Bu4N+]

Density functional treatment of water-carbon dioxide van der waals complex

Adsorption of CO on model clusters simulating the Ni(100) surface, studied by means of the LCGTO-LSD method

On the interaction between manganese cation (Mn2+) and the nucleic acid bases (T, U, C, A, G) in the gas phase

Theoretical study of the chemisorption of oxygen on Cu(001)

Chemisorption of atomic nitrogen on magnetic Ni(001)

Hydrogen chemisorption on the Ni(100) surface: Electronic and magnetic properties from a local-spin-density study

Geometries, singlet-triplet separations, dipole moments, ionization potentials, and vibrational frequencies in methylene (CH2) and halocarbenes (CHF, CF2, CCI2, CBr2, and CI2)

Theoretical study of molecular and dissociative adsorption of ethylene on silicon and germanium (100) surfaces

Density functional computations of proton affinity and gas-phase basicity of proline: Perspective

Molecular quadrupole moments, second moments, and diamagnetic susceptibilities evaluated using the generalized gradient approximation in the framework of Gaussian density functional method

Singlet-triplet gap in HCI halocarbene

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