Publikationen in Zusammenarbeit mit Forschern von Vrije Universiteit Brussel (22)

2023

  1. Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins

    Chemistry - A European Journal, Vol. 29, Núm. 6

2022

  1. Reply to the Correspondence on “How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring”**

    Angewandte Chemie - International Edition

2018

  1. New electron delocalization tools to describe the aromaticity in porphyrinoids

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 4, pp. 2787-2796

2011

  1. A new approach to local hardness

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 33, pp. 15003-15015

2010

  1. On the applicability of local softness and hardness

    Physical Chemistry Chemical Physics, Vol. 12, Núm. 5, pp. 1072-1080

  2. Reaction mechanisms for graphene and carbon nanotube fluorination

    Journal of Physical Chemistry C, Vol. 114, Núm. 8, pp. 3340-3345

2009

  1. Accurate Evaluation of Vibrational Nonlinear Optical Properties

    COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2

  2. Accurate evaluation of vibrational nonlinear optical properties

    AIP Conference Proceedings

  3. Local aromaticity of pristine and fluorinated carbon nanotubes

    Journal of Nanoscience and Nanotechnology

  4. Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 30, pp. 6377-6388

  5. Steric effect: Partitioning in atomic and functional group contributions

    Journal of Physical Chemistry A, Vol. 113, Núm. 15, pp. 3698-3702

2008

  1. Do the local softness and hardness indicate the softest and hardest regions of a molecule?

    Chemistry - A European Journal, Vol. 14, Núm. 28, pp. 8652-8660

  2. Initial hardness response and hardness profiles in the study of Woodward-Hoffmann rules for electrocyclizations

    Journal of Chemical Theory and Computation, Vol. 4, Núm. 4, pp. 595-602

  3. The hardness Kernel as the basis for global and local reactivity indices

    Journal of Computational Chemistry, Vol. 29, Núm. 7, pp. 1064-1072

2007

  1. Imaginary vibrational modes in polycyclic aromatic hydrocarbons: A challenging test for the hardness profiles

    ChemPhysChem, Vol. 8, Núm. 7, pp. 1065-1070

  2. Local hardness: A critical account

    Theoretical Chemistry Accounts, Vol. 118, Núm. 5-6, pp. 923-930

  3. On the quality of the hardness kernel and the Fukui function to evaluate the global hardness

    Journal of Computational Chemistry, Vol. 28, Núm. 2, pp. 574-583

  4. Quantum similarity study of atoms: A bridge between hardness and similarity indices

    Journal of Chemical Physics, Vol. 126, Núm. 23

  5. Treatment of vibronic interactions using variational methods for nuclear motion

    AIP Conference Proceedings

  6. Variational calculation of static and dynamic vibrational nonlinear optical properties

    Journal of Chemical Physics, Vol. 127, Núm. 8