Publications by the researcher in collaboration with Pilar Gema Rodríguez Ortega (16)

2022

  1. Fourier Transform Infrared Spectroscopy and Vibrational Circular Dichroism Assisted Elucidation of the Solution-State Supramolecular Speciation in Racemic and Enantiopure Ketoprofen

    Applied Spectroscopy, Vol. 76, Núm. 2, pp. 216-227

2020

  1. A Mechanism-Based Sphingosine-1-phosphate Lyase Inhibitor

    Journal of Organic Chemistry, Vol. 85, Núm. 2, pp. 419-429

2019

  1. Studying the Effect of Temperature on the Formation of Hydrogen Bond Dimers: A FTIR and Computational Chemistry Lab for Undergraduate Students

    Journal of Chemical Education, Vol. 96, Núm. 8, pp. 1760-1766

2016

  1. DFT study of the hydrolysis reaction in atranes and ocanes: the influence of transannular bonding

    Journal of Molecular Modeling, Vol. 22, Núm. 1, pp. 1-14

  2. Hyperconjugative and Electrostatic Interactions as Anomeric Triggers in Archetypical 1,4-Dioxane Derivatives

    ChemPhysChem, Vol. 17, Núm. 4, pp. 530-540

  3. Solvent Effects on the Monomer/Hydrogen-Bonded Dimer Equilibrium in Carboxylic Acids: (+)-(S)-Ketopinic Acid as a Case Study

    Chemistry - An Asian Journal, Vol. 11, Núm. 12, pp. 1798-1803

2015

  1. Conformational properties of chiral tobacco alkaloids by DFT calculations and vibrational circular dichroism: (-)-S-anabasine

    Journal of Molecular Graphics and Modelling, Vol. 60, pp. 169-179

  2. DFT-aided vibrational circular dichroism spectroscopy study of (-)-S-cotinine

    ChemPhysChem, Vol. 16, Núm. 7, pp. 1416-1427

2014

  1. Interaction models of the Si(OH)2 functionality with Zn 2+ cation in simplified biological environments: A DFT study

    Structural Chemistry, Vol. 25, Núm. 1, pp. 127-138

  2. Synthesis and structural study of precursors of novel methylsilanediols by IR and Raman spectroscopies, single-crystal X-ray diffraction and DFT calculations

    Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 118, pp. 828-834

2013

  1. Quantum chemical study of silanediols as metal binding groups for metalloprotease inhibitors

    Journal of Molecular Modeling, Vol. 19, Núm. 4, pp. 1819-1834

  2. Stabilizing factors of the molecular structure in silicon-based peptidomimetics in gas-phase and water solution. Assessment of the correlation between different descriptors of hydrogen bond strength

    Journal of Molecular Modeling

2012

  1. Molecular structure and vibrational spectra analysis of diethylsilanediol by IR and Raman spectroscopies and DFT calculations

    Journal of Sol-Gel Science and Technology, Vol. 64, Núm. 1, pp. 54-66

  2. Synthesis and structural study of ethylmethylsilanediol by quantum chemical calculations and IR and Raman spectroscopies

    Journal of Sol-Gel Science and Technology, Vol. 61, Núm. 1, pp. 258-267

2011

  1. Effect of substituents and hydrogen bonding on barrier heights in dehydration reactions of carbon and silicon geminal diols

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 41, pp. 18507-18515

2010

  1. Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: Diethyldichlorosilane

    Journal of Raman Spectroscopy, Vol. 41, Núm. 10, pp. 1323-1330