List of works - Leonardo Baptista

A molecular dynamics study of components of the ginger (Zingiber officinale) extract inside human acetylcholinesterase: implications for Alzheimer disease

scientific article published on 3 November 2017

A theoretical study of three gas-phase reactions involving the production or loss of methane cations.

scientific article

Carbonyl oxides reactions from geraniol-trans-(3,7-dimethylocta-2,6-dien-1-ol), 6-methyl-5-hepten-2-one, and 6-hydroxy-4-methyl-4-hexenal ozonolysis: kinetics and mechanisms

scientific article published on 07 June 2011

Interaction of polyelectrolyte complex between sodium alginate and chitosan dimers with a single glyphosate molecule: A DFT and NBO study

article published in 2018

Kinetics and thermodynamics of limonene ozonolysis

scientific article published on 21 September 2011

Oxidation mechanism of dimethyl sulfoxide (DMSO) by OH radical in liquid phase

scientific article published on 9 October 2008

Prediction of Rate Coefficients for the H2CO + OH → HCO + H2O Reaction at Combustion, Atmospheric and Interstellar Medium Conditions

scientific article published on 05 March 2020

SO3 formation from the X-ray photolysis of SO2 astrophysical ice analogues: FTIR spectroscopy and thermodynamic investigations

scientific article

Solvation of barium atoms and singly charged cations in acetonitrile clusters

scientific article published on 01 September 2018

The effect of carbon-chain oxygenation in the carbon-carbon dissociation

scientific article published on 01 June 2018

The first microsolvation step for furans: New experiments and benchmarking strategies

scientific article published on 01 April 2020

The furan microsolvation blind challenge for quantum chemical methods: First steps.

scientific article

Theoretical investigation on the stability of ionic formic acid clusters.

scientific article published in December 2008

Theoretical investigation on the stability of negatively charged formic acid clusters

scientific article published on 01 July 2010

Theoretical study of the addition of OH radicals to trans-geraniol-(3,7-dimethylocta-2,6-dien-1-ol), 6-methyl-5-hepten-2-one, and 6-hydroxy-4-methyl-4-hexenal.

scientific article published in May 2010

Theoretical study of Δ-3-(+)-carene oxidation

scientific article published on 01 September 2014

List of works by Leonardo Baptista

A molecular dynamics study of components of the ginger (Zingiber officinale) extract inside human acetylcholinesterase: implications for Alzheimer disease

A theoretical study of three gas-phase reactions involving the production or loss of methane cations.

Carbonyl oxides reactions from geraniol-trans-(3,7-dimethylocta-2,6-dien-1-ol), 6-methyl-5-hepten-2-one, and 6-hydroxy-4-methyl-4-hexenal ozonolysis: kinetics and mechanisms

Interaction of polyelectrolyte complex between sodium alginate and chitosan dimers with a single glyphosate molecule: A DFT and NBO study

Kinetics and thermodynamics of limonene ozonolysis

Oxidation mechanism of dimethyl sulfoxide (DMSO) by OH radical in liquid phase

Prediction of Rate Coefficients for the H2CO + OH → HCO + H2O Reaction at Combustion, Atmospheric and Interstellar Medium Conditions

SO3 formation from the X-ray photolysis of SO2 astrophysical ice analogues: FTIR spectroscopy and thermodynamic investigations

Solvation of barium atoms and singly charged cations in acetonitrile clusters

The effect of carbon-chain oxygenation in the carbon-carbon dissociation

The first microsolvation step for furans: New experiments and benchmarking strategies

The furan microsolvation blind challenge for quantum chemical methods: First steps.

Theoretical investigation on the stability of ionic formic acid clusters.

Theoretical investigation on the stability of negatively charged formic acid clusters

Theoretical study of the addition of OH radicals to trans-geraniol-(3,7-dimethylocta-2,6-dien-1-ol), 6-methyl-5-hepten-2-one, and 6-hydroxy-4-methyl-4-hexenal.

Theoretical study of Δ-3-(+)-carene oxidation