Oscar N. Ventura

Research interests

Publications

• T- and pH-dependent OH radical reaction kinetics with glycine, alanine, serine, and threonine in the aqueous phase

  Physical Chemistry Chemical Physics · 2022 · 10.1039/d1cp05186e

• T- and pH-Dependent Kinetics of the Reactions of ·OH(aq) with Glutaric and Adipic Acid for Atmospheric Aqueous-Phase Chemistry

  ACS Earth and Space Chemistry · 2021 · 10.1021/acsearthspacechem.1c00163

• SVECV ‐f12: Benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers

  International Journal of Quantum Chemistry · 2021 · 10.1002/qua.26745

• Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The “Hidden” Routes to Cresols and Benzaldehyde

  The Journal of Physical Chemistry A · 2020 · 10.1021/acs.jpca.0c03727

• Electronic and Structural Distortions in Graphene Induced by Carbon Vacancies and Boron Doping

  The Journal of Physical Chemistry C · 2010 · 10.1021/jp106764h

• Quantum model of catalysis based on a mobile proton revealed by subatomic x-ray and neutron diffraction studies of h-aldose reductase

  Proceedings of the National Academy of Sciences · 2008 · 10.1073/pnas.0711659105

• Tautomeric Forms of 2-Thiobarbituric Acid As Studied in the Solid, in Polar Solutions, and on Gold Nanoparticles

  The Journal of Physical Chemistry C · 2007 · 10.1021/jp0628176

• Density functional study of the decomposition pathways of nitroethane and 2-nitropropaneElectronic supplementary information (ESI) available: The structure of minima on the PES of nitroethane (Fig. S1) and 2-nitropropane (Fig. S2). See http://www.rsc.org/suppdata/cp/b3/b300275f/

  Physical Chemistry Chemical Physics · 2003 · 10.1039/b300275f

• Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical: a discrepancy between theory and experiment

  Chemical Physics Letters · 2002 · 10.1016/s0009-2614(02)01432-x

• Density functional study of technetium and rhenium compounds

  Journal of Molecular Structure THEOCHEM · 2002 · 10.1016/s0166-1280(01)00601-7

• Density functional investigation of atmospheric sulfur chemistry II. The heat of formation of the XSO2 radicals X=H,CH3

  Chemical Physics Letters · 2001 · 10.1016/s0009-2614(01)00684-4

• Density functional investigation of atmospheric sulfur chemistry. I. Enthalpy of formation of HSO and related molecules

  International Journal of Quantum Chemistry · 2000 · 10.1002/1097-461x(2000)80:3<439::aid-qua14>3.0.co;2-o

• Density Functional Theory Is More Accurate Than Coupled-Cluster Theory in the Study of the Thermochemistry of Species Containing the F−O Bond

  The Journal of Physical Chemistry A · 1998 · 10.1021/jp982282j

• Density functional investigations of carboxyl free radicals: Formyloxyl, acetyloxyl, and benzoyloxyl radicals

  International Journal of Quantum Chemistry · 1998 · 10.1002/(sici)1097-461x(1998)70:2<253::aid-qua2>3.0.co;2-t

• The FO2 radical: a new success of density functional theory

  Chemical Physics Letters · 1995 · 10.1016/0009-2614(95)01034-7

• Gas-Phase Structure and Acidity of Formohydroxamic Acid and Formamide: A Comparative ab Initio Study

  The Journal of Physical Chemistry · 1995 · 10.1021/j100001a023

• Importance of water in aldol condensation reactions of acetaldehyde

  Journal of the Chemical Society Faraday Transactions · 1994 · 10.1039/ft9949001745

• Acidity of hydroxamic acids: an ab initio and semiempirical study

  Journal of the American Chemical Society · 1993 · 10.1021/ja00066a047

• Analysis of the gas‐phase addition of water to formaldehyde: A semiempirical and ab initio study of bifunctional catalysis by H2O

  Journal of Computational Chemistry · 1992 · 10.1002/jcc.540130902

• Molecular orbital study of the structures of hydroxamic acids

  The Journal of Physical Chemistry · 1992 · 10.1021/j100188a028

• Theoretical studies of hydrogen-bonded complexes using semiempirical methods

  Journal of Molecular Structure THEOCHEM · 1990 · 10.1016/0166-1280(90)80065-v

• AM1 study of hydrogen bonded complexes of water

  Journal of Molecular Structure THEOCHEM · 1989 · 10.1016/0166-1280(89)85149-8

• Theoretical study of reaction mechanisms for the ketonization of vinyl alcohol in gas phase and aqueous solution

  Theoretical Chemistry Accounts · 1987 · 10.1007/bf00527661

• Theoretical study of the addition of hydrogen halides to olefins: reaction of dimeric hydrogen fluoride with ethylene

  Journal of the American Chemical Society · 1986 · 10.1021/ja00265a014

Current projects

No projects listed.