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A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures

Theoretical chemistry accounts, 2022-11, Vol.141 (11), Article 65

2022

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Water Adsorption on Oxidized Single Atomic Vacancies Present at the Surface of Small Carbonaceous Nanoparticles Modeling Soot

Chemphyschem, 2010-12, Vol.11 (18), p.4088-4096

2010

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Experimental and theoretical studies of the thermal degradation of a phenolic dibenzodioxocin lignin model

Wood science and technology, 2013-01, Vol.47 (1), p.27-41

2013

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Kinetic Study of the Gas-Phase Reactions of Nitrate Radicals with Methoxyphenol Compounds: Experimental and Theoretical Approaches

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-05, Vol.120 (17), p.2691-2699

2016

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Hydrogen chloride adsorption on large defective PAHs modeling soot surfaces and influence on water trapping: A DFT and AIMD study

Chemical physics, 2019-07, Vol.523, p.18-27

2019

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Adsorption of water molecules on partially oxidized graphite surfaces : a molecular dynamics study of the competition between OH and COOH sites

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (46), p.6998-7009

2008

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Gaussian weighting in the quasiclassical trajectory method

Chemical physics letters, 2004-10, Vol.397 (1), p.106-109

2004

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Reversible addition of the OH radical to p-cymene in the gas phase: multiple adduct formation. Part 2

Physical chemistry chemical physics : PCCP, 2014-08, Vol.16 (32), p.17315-17326

2014

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Water Vapor Effect on the HNO3 Yield in the HO2 + NO Reaction: Experimental and Theoretical Evidence

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (42), p.11327-11342

2009

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Interaction of water molecules with defective carbonaceous clusters: An ab initio study

Surface science, 2010-09, Vol.604 (19), p.1666-1673

2010

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Dynamical Study of H2 and D2 Desorbing from a Cu(111) Surface

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-02, Vol.110 (4), p.1608-1617

2006

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Comment about the use of Monte-Carlo methodology for the representation of atomic electronic densities

European journal of physics, 2016-09, Vol.37 (5), p.55705

2016

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Structure and reactivity of carbon multivacancies in graphene

Computational and theoretical chemistry, 2012-06, Vol.990, p.159-166

2012

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Gas-Phase Reaction of Hydroxyl Radical with Hexamethylbenzene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-12, Vol.116 (50), p.12189-12197

2012

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The Si–B chromophore: A joint experimental and theoretical investigation

Journal of organometallic chemistry, 2008-07, Vol.693 (15), p.2592-2596

2008

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Stereoselectivity as a Probe of Unexpected Reaction Pathways

Bulletin of the Chemical Society of Japan, 2007-04, Vol.80 (4), p.707-710

2007

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Cross sections and rate constants for the C(3P)+OH(X 2Pi)-->CO(X 1Sigma+)+H(2S) reaction using a quasiclassical trajectory method

The Journal of chemical physics, 2007-05, Vol.126 (18), p.184308-184308

2007

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Gas phase oxidation of benzene: Kinetics, thermochemistry and mechanism of initial steps

Physical chemistry chemical physics : PCCP, 2004-05, Vol.6 (9), p.2245-2253

2004

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A comparative study of the Si+O2→SiO+O reaction dynamics from quasiclassical trajectory and statistical based methods

The Journal of chemical physics, 2008, Vol.128 (17)

2008

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Study of the H+O2 reaction by means of quantum mechanical and statistical approaches: the dynamics on two different potential energy surfaces

The Journal of chemical physics, 2008-06, Vol.128 (24), p.244308-244308

2008

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Quasi-classical statistico-dynamical description of polyatomic photo-dissociations: state-resolved distributions

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (1), p.115-122

2010

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Time dependent wave packet and statistical calculations on the H + O 2 reaction

Physical chemistry chemical physics : PCCP, 2007, Vol.9 (9), p.1127-1137

2007

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Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 3. Reaction of Methanol with Hydrogen Atom, Methyl, and Hydroxyl Radicals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-05, Vol.103 (19), p.3750-3765

1999

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Isomerisation reactions of alkoxy radicals: theoretical study and structure-activity relationships

Physical chemistry chemical physics : PCCP, 2003-11, Vol.5 (21), p.4828-4833

2003

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Barium Cation Complexation by Flexible Mono- and Ditopic Receptors, Studied by UV Absorption and Fluorescence Spectroscopy

European journal of organic chemistry, 2002-01, Vol.2002 (2), p.331-344

2002

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A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures

Water Adsorption on Oxidized Single Atomic Vacancies Present at the Surface of Small Carbonaceous Nanoparticles Modeling Soot

Experimental and theoretical studies of the thermal degradation of a phenolic dibenzodioxocin lignin model

Kinetic Study of the Gas-Phase Reactions of Nitrate Radicals with Methoxyphenol Compounds: Experimental and Theoretical Approaches

Hydrogen chloride adsorption on large defective PAHs modeling soot surfaces and influence on water trapping: A DFT and AIMD study

Adsorption of water molecules on partially oxidized graphite surfaces : a molecular dynamics study of the competition between OH and COOH sites

Gaussian weighting in the quasiclassical trajectory method

Reversible addition of the OH radical to p-cymene in the gas phase: multiple adduct formation. Part 2

Water Vapor Effect on the HNO3 Yield in the HO2 + NO Reaction: Experimental and Theoretical Evidence

Interaction of water molecules with defective carbonaceous clusters: An ab initio study

Dynamical Study of H2 and D2 Desorbing from a Cu(111) Surface

Comment about the use of Monte-Carlo methodology for the representation of atomic electronic densities

Structure and reactivity of carbon multivacancies in graphene

Gas-Phase Reaction of Hydroxyl Radical with Hexamethylbenzene

The Si–B chromophore: A joint experimental and theoretical investigation

Stereoselectivity as a Probe of Unexpected Reaction Pathways

Cross sections and rate constants for the C(3P)+OH(X 2Pi)-->CO(X 1Sigma+)+H(2S) reaction using a quasiclassical trajectory method

Gas phase oxidation of benzene: Kinetics, thermochemistry and mechanism of initial steps

A comparative study of the Si+O2→SiO+O reaction dynamics from quasiclassical trajectory and statistical based methods

Study of the H+O2 reaction by means of quantum mechanical and statistical approaches: the dynamics on two different potential energy surfaces

Quasi-classical statistico-dynamical description of polyatomic photo-dissociations: state-resolved distributions

Time dependent wave packet and statistical calculations on the H + O 2 reaction

Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 3. Reaction of Methanol with Hydrogen Atom, Methyl, and Hydroxyl Radicals

Isomerisation reactions of alkoxy radicals: theoretical study and structure-activity relationships

Barium Cation Complexation by Flexible Mono- and Ditopic Receptors, Studied by UV Absorption and Fluorescence Spectroscopy

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