A. Vivier–Bunge

发表

Ab‐initio study of initial atmospheric oxidation reactions of C3 and C4 alkanes

M. E. Ruiz-Santoyo, I. García-Cruz, J. R. Álvarez-Idaboy, 1999, J. Comput. Chem..

Chapter 14 Tropospheric Chemistry of Aromatic Compounds Emitted from Anthropogenic Sources

J. Andino, A. Vivier–Bunge, J. M. Andino, 2008 .

Reactivity Trends in Radical-Molecule Tropospheric Reactions - A Quantum Chemistry and Computational Kinetics Approach

C. Iuga, A. Galano, A. Vivier–Bunge, 2012 .

Interaction Energies and Spectroscopic Effects in the Adsorption of Formic Acid on Mineral Aerosol Surface Models

C. I. Sainz-Díaz, C. Iuga, A. Vivier–Bunge, 2012 .

Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions

C. Iuga, J. R. Álvarez-Idaboy, A. Vivier–Bunge, 2017 .

On the mechanism of the OH initiated oxidation of acetylene in the presence of O2 and NOx

L. Ruíz-Suárez, A. Galano, A. Vivier–Bunge, 2008 .

MECHANISM OF THE OH-PROPENE-O2 REACTION : AN AB INITIO STUDY

J. R. Álvarez-Idaboy, A. Vivier–Bunge, Irina Díaz-Acosta, 1999 .

A possible mechanism for furan formation in the tropospheric oxidation of dienes.

A. Galano, Misaela Francisco-Márquez, J. R. Álvarez-Idaboy, 2005, Environmental science & technology.

An effective force field to reproduce the solubility of MTBE in water

C. Iuga, A. Vivier–Bunge, Alexander Pérez de la Luz, 2020 .

DFT and MP2 molecular orbital determination of OH–toluene–O2 isomeric structures in the atmospheric oxidation of toluene

M. Castro, I. García-Cruz, A. Vivier–Bunge, 2000 .

A theoretical investigation of the mechanism of the NO3 addition to alkenes

J. R. Álvarez-Idaboy, A. Vivier–Bunge, †. R. Cartas-Rosado, 2004 .

Quantum chemistry and TST study of the mechanism and kinetics of the butadiene and isoprene reactions with mercapto radicals

A. Galano, Misaela Francisco-Márquez, J. R. Álvarez-Idaboy, 2008 .

Theoretical study of the initial reaction between OH and isoprene in tropospheric conditions

A. Galano, Misaela Francisco-Márquez, J. R. Álvarez-Idaboy, 2003 .

On the role of s-cis conformers in the reaction of dienes with OH radicals

A. Galano, J. R. Álvarez-Idaboy, A. Vivier–Bunge, 2004 .

Stability and selectivity trends in the addition of atomic radicals to xylenes

A. Grand, A. Vivier–Bunge, V. H. Uc, 2004 .

A Theoretical Study of the OH Radical Addition to the Xylenes

I. García-Cruz, A. Vivier–Bunge, V. H. Uc, 2000 .

On the Importance of Prereactive Complexes in Molecule-Radical Reactions: Hydrogen Abstraction from Aldehydes by OH.

R. J. Boyd, N. Mora-Diez, J. R. Álvarez-Idaboy, 2001, Journal of the American Chemical Society.

Indigo adsorption on a silicate surface: a theoretical density functional study

C. I. Sainz-Díaz, C. Iuga, E. Ortíz, 2014, Journal of Molecular Modeling.

Selectivity in radical alkylation of substituted pyrroles

C. Iuga, L. D. Miranda, A. Vivier–Bunge, 2010 .

Non-alkane behavior of cyclopropane and its derivatives: characterization of unconventional hydrogen bond interactions

A. Galano, J. R. Álvarez-Idaboy, A. Vivier–Bunge, 2007 .

New Channels in the Reaction Mechanism of the Atmospheric Oxidation of Toluene

Isidoro García-Cruz, A. Hernández-Laguna, I. García-Cruz, 2000 .

Theoretical explanation of nonexponential OH decay in reactions with benzene and toluene under pseudo-first-order conditions.

A. Galano, J. R. Álvarez-Idaboy, A. Vivier–Bunge, 2008, The journal of physical chemistry. A.

A theoretical and experimental evaluation of imidazolium-based ionic liquids for atmospheric mercury capture

C. Iuga, J. R. Álvarez-Idaboy, M. A. Mondragón, 2014, Journal of Molecular Modeling.

Isomeric adduct stability in the addition of atomic radicals to toluene: H, O(3P), F and Cl

A. Hernández-Laguna, A. Grand, A. Vivier–Bunge, 2002 .

On the OH initiated oxidation of C2–C5 aliphatic aldehydes in the presence of mineral aerosols

C. I. Sainz-Díaz, C. Iuga, A. Vivier–Bunge, 2010 .

Theoretical determination of the rate constant for OH hydrogen abstraction from toluene.

Annia Galano, Isidoro García-Cruz, A. Galano, 2006, The journal of physical chemistry. A.

ROS Initiated Oxidation of Dopamine under Oxidative Stress Conditions in Aqueous and Lipidic Environments

C. Iuga, J. R. Álvarez-Idaboy, A. Vivier–Bunge, 2011, The journal of physical chemistry. B.

Rate coefficient and mechanism of the gas phase OH hydrogen abstraction reaction from formic acid: A quantum mechanical approach

M. E. Ruiz-Santoyo, A. Galano, J. R. Álvarez-Idaboy, 2002 .

Adsorption of polyaromatic heterocycles on pyrophyllite surface by means of different theoretical approaches

C. I. Sainz-Díaz, A. Vivier–Bunge, Misaela Francisco-Marquez, 2011 .

Molecular structure and spectroscopic properties of polyaromatic heterocycles by first principle calculations: spectroscopic shifts with the adsorption of thiophene on phyllosilicate surface

C. I. Sainz-Díaz, A. Vivier–Bunge, Misaela Francisco-Marquez, 2009 .

Theoretical investigation of the OH*-initiated oxidation of benzaldehyde in the troposphere.

C. Iuga, A. Galano, A. Vivier–Bunge, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Primary antioxidant and metal-binding effects of tiopronin: A theoretical investigation of its action mechanism

J. R. Álvarez-Idaboy, A. Vivier–Bunge, Romina Castañeda-Arriaga, 2016 .

Can a Single Water Molecule Really Catalyze the Acetaldehyde + OH Reaction in Tropospheric Conditions?

C. Iuga, J. R. Álvarez-Idaboy, A. Vivier–Bunge, 2010 .

Accurate determination of the Fermi-contact interaction in atomic lithium 1 Dedicated to Professor Y

V. H. Smith, R. O. Esquivel, A. Vivier–Bunge, 1998 .

Antioxidant vs. prooxidant action of phenothiazine in a biological environment in the presence of hydroxyl and hydroperoxyl radicals: a quantum chemistry study

A. Campero, C. Iuga, A. Vivier–Bunge, 2015 .

On the possible catalytic role of a single water molecule in the acetone + OH gas phase reaction: a theoretical pseudo-second-order kinetics study

C. Iuga, J. R. Álvarez-Idaboy, A. Vivier–Bunge, 2011 .

Single water-molecule catalysis in the glyoxal + OH reaction under tropospheric conditions: Fact or fiction? A quantum chemistry and pseudo-second order computational kinetic study

C. Iuga, J. R. Álvarez-Idaboy, A. Vivier–Bunge, 2010 .

A Quantum Chemical and Classical Transition State Theory Explanation of Negative Activation Energies in OH Addition To Substituted Ethenes

J. R. Álvarez-Idaboy, A. Vivier–Bunge, †‡ and Nelaine Mora-Diez, 2000 .

Molecular description of indigo oxidation mechanisms initiated by OH and OOH radicals.

C. Iuga, J. R. Álvarez-Idaboy, E. Ortíz, 2012, The journal of physical chemistry. A.

Quantum Chemistry and Computational Kinetics of the Reaction between OH Radicals and Formaldehyde Adsorbed on Small Silica Aerosol Models

C. I. Sainz-Díaz, C. Iuga, A. Hernández-Laguna, 2008 .

Atmospheric oxidation of tertiary amyl methyl and ethyl ethers. A quantum chemistry study

C. Iuga, E. Ortíz, A. Vivier–Bunge, 2019, Fuel.

Physisorption of aliphatic aldehydes on a model silicate Brönsted site: a quantum chemistry study

C. Iuga, A. Vivier–Bunge, 2008 .

Theoretical Study of the Reaction between OH Radicals and Formaldehyde adsorbed on Small Silica Clusters

C. Iuga, A. Vivier–Bunge, 2019, 2007 Cleantech Conference and Trade Show Cleantech 2007.

Hydroxyl radical initiated oxidation of formic acid on mineral aerosols surface: a mechanistic, kinetic and spectroscopic study

C. I. Sainz-Díaz, C. Iuga, A. Vivier–Bunge, 2015 .

Mechanism and Kinetics of the OH Radical Reaction with FormaldehydeBound to an Si(OH)4 Monomer

C. Iuga, A. Vivier–Bunge, Rodolfo Esquivel Olea, 2008 .

Atmospheric oxidation of methyl and ethyl tert-butyl ethers initiated by hydroxyl radicals. A quantum chemistry study

C. Iuga, E. Ortíz, A. Vivier–Bunge, 2015 .

Mechanism and kinetics of the reaction of OH radicals with glyoxal and methylglyoxal: a quantum chemistry + CVT/SCT approach.

M. E. Ruiz-Santoyo, A. Galano, A. Vivier–Bunge, 2004, ChemPhysChem.

TWO-DIMENSIONAL TREATMENT OF THE ALDEHYDIC CARBONYL TORSION AND HYDROGEN WAGGING IN GAS-PHASE PROPANAL

Y. Smeyers, A. Vivier–Bunge, V. H. Uc, 1999 .