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Theoretical Kinetic Study of Thermal Unimolecular Decomposition of Cyclic Alkyl Radicals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (46), p.11598-11610

2008

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Detailed Kinetic Study of the Ring Opening of Cycloalkanes by CBS-QB3 Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-11, Vol.110 (46), p.12693-12704

2006

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Atmospheric Spectroscopy and Photochemistry at Environmental Water Interfaces

Annual review of physical chemistry, 2019-06, Vol.70 (1), p.45-69

2019

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9th Congress on Electronic Structure: Principles and Applications (ESPA 2014): A Conference Selection from Theoretical Chemistry Accounts

1st ed. 2016, 2014

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Triple-differential cross sections for the ionization of thymine by electrons and positrons

Journal of physics. B, Atomic, molecular, and optical physics, 2012-09, Vol.45 (17), p.175205-1-11

2012

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Theoretical Kinetic Study of the Reactions of Cycloalkylperoxy Radicals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-06, Vol.113 (25), p.6924-6935

2009

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Solvent effects on the mechanism and selectivities of asymmetric Diels-Alder reactions

Journal of the American Chemical Society, 1993-09, Vol.115 (19), p.8780-8787

1993

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The second Born approximation for the double ionization of N 2 by electron impact

Journal of physics. B, Atomic, molecular, and optical physics, 2016-07, Vol.49 (13), p.135203

2016

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The second Born approximation for the double ionization of N2 by electron impact

Journal of physics. B, Atomic, molecular, and optical physics, 2016-06, Vol.49 (13)

2016

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Angular distributions in the double ionization of DNA bases by electron impact

Journal of physics. B, Atomic, molecular, and optical physics, 2016-10, Vol.49 (22), p.225201

2016

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Simulation of Liquid Water Using Semiempirical Hamiltonians and the Divide and Conquer Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-04, Vol.109 (15), p.3425-3432

2005

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Theoretical Study of the Reduction Mechanism of Sulfoxides by Thiols

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-06, Vol.110 (24), p.7628-7636

2006

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Theoretical Investigation of Reaction Mechanisms for Carboxylic Acid Formation in the Atmosphere

Journal of the American Chemical Society, 2000-09, Vol.122 (37), p.8990-8997

2000

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Ionization of thymine by electron impact: investigation of inner shell orbitals

The European physical journal. D, Atomic, molecular, and optical physics, 2013-06, Vol.67 (6), Article 117

2013

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A theoretical study of the XANES spectra of rutile and anatase

Journal of physics. Condensed matter, 1991-11, Vol.3 (45), p.8981-8990

1991

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The structure of chlorophyll a-water complexes: insights from quantum chemistry calculations

Chemical communications (Cambridge, England), 2008-01 (6), p.718-720

2008

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A Model for Double Asymmetric Induction in the Stereocontrolled Reduction of Glycosyl α-Ketoesters with Oxazaborolidines

Journal of the American Chemical Society, 2004-06, Vol.126 (22), p.6996-7008

2004

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Ab Initio Analysis of Water-Assisted Reaction Mechanisms in Amide Hydrolysis

Journal of the American Chemical Society, 1994-05, Vol.116 (9), p.3912-3921

1994

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Comparison of three effective Hamiltonian models of increasing complexity: Triazene in water as a test case

The Journal of chemical physics, 2006-06, Vol.124 (21), p.214504-214504-8

2006

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Theoretical analysis of the role of the solvent on the reaction mechanisms: One-step versus two-step ketene-imine cycloaddition

Journal of computational chemistry, 1994-05, Vol.15 (5), p.479-487

1994

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Theoretical Study of the 1,3-Hydrogen Shift of Triazene in Water

The journal of physical chemistry. B, 2005-12, Vol.109 (48), p.23024-23030

2005

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Can semi-empirical models describe HCl dissociation in water?

Theoretical chemistry accounts, 2007-08, Vol.118 (2), p.425-435

2007

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Computer Simulation of Amide Bond Formation in Aqueous Solution

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-12, Vol.105 (51), p.11574-11581

2001

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Experimental and theoretical study of the influence of the solvent on asymmetric diels-alder reactions

Journal of physical organic chemistry, 1992-05, Vol.5 (5), p.230-238

1992

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Theoretical Approach to the Wear and Tear Mechanism in Triosephoshate Isomerase: A QM/MM Study

The journal of physical chemistry. B, 2004-03, Vol.108 (12), p.3925-3934

2004

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Theoretical Kinetic Study of Thermal Unimolecular Decomposition of Cyclic Alkyl Radicals

Detailed Kinetic Study of the Ring Opening of Cycloalkanes by CBS-QB3 Calculations

Atmospheric Spectroscopy and Photochemistry at Environmental Water Interfaces

9th Congress on Electronic Structure: Principles and Applications (ESPA 2014): A Conference Selection from Theoretical Chemistry Accounts

Triple-differential cross sections for the ionization of thymine by electrons and positrons

Theoretical Kinetic Study of the Reactions of Cycloalkylperoxy Radicals

Solvent effects on the mechanism and selectivities of asymmetric Diels-Alder reactions

The second Born approximation for the double ionization of N 2 by electron impact

The second Born approximation for the double ionization of N2 by electron impact

Angular distributions in the double ionization of DNA bases by electron impact

Simulation of Liquid Water Using Semiempirical Hamiltonians and the Divide and Conquer Approach

Theoretical Study of the Reduction Mechanism of Sulfoxides by Thiols

Theoretical Investigation of Reaction Mechanisms for Carboxylic Acid Formation in the Atmosphere

Ionization of thymine by electron impact: investigation of inner shell orbitals

A theoretical study of the XANES spectra of rutile and anatase

The structure of chlorophyll a-water complexes: insights from quantum chemistry calculations

A Model for Double Asymmetric Induction in the Stereocontrolled Reduction of Glycosyl α-Ketoesters with Oxazaborolidines

Ab Initio Analysis of Water-Assisted Reaction Mechanisms in Amide Hydrolysis

Comparison of three effective Hamiltonian models of increasing complexity: Triazene in water as a test case

Theoretical analysis of the role of the solvent on the reaction mechanisms: One-step versus two-step ketene-imine cycloaddition

Theoretical Study of the 1,3-Hydrogen Shift of Triazene in Water

Can semi-empirical models describe HCl dissociation in water?

Computer Simulation of Amide Bond Formation in Aqueous Solution

Experimental and theoretical study of the influence of the solvent on asymmetric diels-alder reactions

Theoretical Approach to the Wear and Tear Mechanism in Triosephoshate Isomerase: A QM/MM Study

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