Publicaciones

Relación de publicaciones:

  • 2018

Kinetic Monte Carlo simulation for semiconductor processing: A reviewProgress in Materials Science, 2018, 92, 1.

Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexaneJournal of Chemical Physics, 2018, 168, 64306.

  • 2017

A DFT-Based Computational-Experimental Methodology for Synthetic Chemistry: Example of Application to the Catalytic Opening of Epoxides by TitanoceneJournal of Organic Chemistry, 2017, 82, 3760.

Rotational spectra of tetracyclic quinolizidine alkaloids: does a water molecule flip sparteine?Physical Chemistry Chemical Physics, 2017, 19, 17753.

Inversion of Bicyclic Decanes: Rotational Spectra of the Trans and Double Cis Conformations of 2-DecaloneChemPhysChem, 2017, 15, 3620.

N-Methyl Inversion and Accurate Equilibrium Structures in Alkaloids: PseudopelletierineChemistry – A European Journal, 2017, 21, 16412.

A DFT-Based Computational-Experimental Methodology for Synthetic Chemistry: Example of Application to the Catalytic Opening of Epoxides by TitanoceneJournal of Organic Chemistry, 2017, 82, 3760.

Internal rotation in halogenated toluenes: Rotational spectrum of 2,5-difluorotoluene, Journal of Molecular Spectroscopy, 2017, 337, 46

Structural Studies of Nicotinoids: Cotinine versus NicotineChemistry – A European Journal, 2017, 23, 7238.

Axial–equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexanePhysical Chemistry Chemical Physics, 2017, 29, 19162.

A butterfly motion of formic acid and cyclobutanone in the 1 : 1 hydrogen bonded molecular clusterPhysical Chemistry Chemical Physics, 2017, 19, 204.

  • 2016

Ti-Mediated Efficient Reductive Dehalogenation of Carbon– Halogen BondsAsian Journal of Organic Chemistry, 2016, 5, 991.

Process Simulation: Kinetic Monte Carlo, Reference Module in Materials Science and Materials Engineering, 2016.

Unravelling Protein-DNA Interactions at Molecular Level: A DFT and NCI StudyJournal of Chemical Theory and Computation, 2016, 12, 523.

The equilibrium molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation method and coupled-cluster computationsPhysical Chemistry Chemical Physics, 2016, 18, 15555.

The Conformational Map of Volatile Anesthetics: Enflurane RevisitedChemistry- A European Journal, 2016, 22, 9804.

Scopine Isolated in the Gas PhaseChemphyschem, 2016, 17, 3030.

Potential energy surface of fluoroxene: experiment and theoryPhysical Chemistry Chemical Physics, 2016, 18, 3966.

Intermolecular Hydrogen Bonding in 2-Fluoropyridine-WaterChemistry Select, 2016, 1, 1273.

Furanosic forms of sugars: conformational equilibrium of methyl beta-D-ribofuranosideChemical Communications, 52, 6241.

  • 2015