Publicaciones en las que colabora con Pilar Gema Rodríguez Ortega (23)

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

2021

  1. Vibrational Circular Dichroism study of chiral food additives: γ-valero- and γ-caprolactone

    Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 247

2020

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

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

2019

  1. Anomeric effect in pyranose-ring derivatives containing carbon, silicon, and germanium as anomeric centers: an ab initio systematic study

    Structural Chemistry, Vol. 30, Núm. 6, pp. 2245-2255

  2. Developing Students' Scientific Reasoning Abilities with an Inquiry-Based Learning Methodology: Applying FTIR Spectroscopy to the Study of Thermodynamic Equilibria in Hydrogen-Bonded Species

    Journal of Chemical Education, Vol. 96, Núm. 5, pp. 1022-1028

  3. Study of the Effect of Volume Contraction in Methanol-Water Mixtures Used as Solvents for Analytical Purposes: A Student-Centered Project for Practical Learning

    Journal of Chemical Education, Vol. 96, Núm. 4, pp. 677-684

  4. 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

  3. Vibrational circular dichroism and theoretical study of the conformational equilibrium in (-)-S-nicotine

    ChemPhysChem, Vol. 16, Núm. 2, pp. 342-352

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. Study of the chelating properties of Ge(OH)2 functionality as metal binding group for Zn2+ cation in simplified protease-like environments: a DFT analysis

    Journal of Molecular Modeling, Vol. 20, Núm. 9, pp. 1-11

  3. 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. Dimethylsilanediol: Structure and vibrational spectra by IR and Raman spectroscopies and quantum chemical calculations

    Vibrational Spectroscopy, Vol. 58, pp. 79-86

  2. 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