Publicacións en colaboración con investigadores/as de Universidade de Vigo (17)

2016

  1. COMPUTER EXERCISES TO MOTIVATE LEARNING ON ESSENTIAL ISSUES OF MOLECULAR QUANTUM CHEMISTRY

    EDULEARN16: 8TH INTERNATIONAL CONFERENCE ON EDUCATION AND NEW LEARNING TECHNOLOGIES

  2. How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects

    ChemPhysChem, pp. 2666-2671

  3. TEACHING THE IMPORTANCE OF SPIN ADAPTED CONFIGURATIONS IN CHEMISTRY DEGREES

    EDULEARN16: 8TH INTERNATIONAL CONFERENCE ON EDUCATION AND NEW LEARNING TECHNOLOGIES

2015

  1. Excluding hyperconjugation from the Z conformational preference and investigating its origin: formic acid and beyond

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 40, pp. 26946-26954

  2. Exploring the versatility of the gCH topological electronegativity estimator

    Computational and Theoretical Chemistry, Vol. 1053, pp. 85-89

  3. NUMERICAL EXERCISES TO EXPLORE CHEMICAL CONCEPTS WITH SIMPLE MODELS

    EDULEARN15: 7TH INTERNATIONAL CONFERENCE ON EDUCATION AND NEW LEARNING TECHNOLOGIES

  4. Resonance assisted electron transport in oligophenyl conductors

    Computational and Theoretical Chemistry, Vol. 1053, pp. 263-269

  5. Revisiting Lewis dot structure weightings: A pair density perspective

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 11, pp. 7424-7434

  6. Revisiting the carbonyl n → π∗ electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 39, pp. 26059-26071

  7. When valence bond wave functions are analyzed through QTAIM: Conceptual incompatibilities in H2

    Chemical Physics Letters, Vol. 618, pp. 83-88

2014

  1. Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 20, pp. 9249-9258

  2. COMMENTING THE PHYSICAL MEANING OF USUAL ELECTRONEGATIVITY SCALES

    EDULEARN14: 6TH INTERNATIONAL CONFERENCE ON EDUCATION AND NEW LEARNING TECHNOLOGIES

  3. Electronegativity estimator built on QTAIM-based domains of the bond electron density

    Journal of Computational Chemistry, Vol. 35, Núm. 13, pp. 978-985

2013

  1. Anomeric effect in halogenated methanols: A quantum theory of atoms in molecules study

    Journal of Physical Chemistry A, Vol. 117, Núm. 7, pp. 1641-1650

  2. Complementarity of QTAIM and ELF partitions: Deeper understanding of the anomeric effect

    Journal of Chemical Theory and Computation, Vol. 9, Núm. 11, pp. 4816-4824

  3. Influence of the O-protonation in the O=C-O-Me Z preference. A QTAIM study

    Journal of Physical Chemistry A, Vol. 117, Núm. 1, pp. 257-265

2012

  1. A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: Application to the Z effect in O=C-X-R and related units

    Journal of Computational Chemistry, Vol. 33, Núm. 32, pp. 2533-2543