Publicaciones (109) Publicaciones de Adolfo Bastida Pascual

2024

  1. Statistical accuracy of molecular dynamics-based methods for sampling conformational ensembles of disordered proteins

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 35, pp. 23213-23227

  2. Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study

    Molecules, Vol. 29, Núm. 8

2023

  1. Description of conformational ensembles of disordered proteins by residue-local probabilities

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 15, pp. 10512-10524

  2. NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 16, pp. 5356-5368

  3. Quantum Dynamics of Oblique Vibrational States in the Hénon-Heiles System

    The journal of physical chemistry. A, Vol. 127, Núm. 41, pp. 8663-8675

  4. Vibrational Funnels for Energy Transfer in Organic Chromophores

    Journal of Physical Chemistry Letters, Vol. 14, Núm. 20, pp. 4673-4681

2022

  1. Host–guest complexes vs. supramolecular polymers in chalcogen bonding receptors: an experimental and theoretical study

    Dalton Transactions, Vol. 51, Núm. 4, pp. 1325-1332

2021

  1. Ab Initio Partition Functions and Thermodynamic Quantities for the Molecular Hydrogen Isotopologues

    Journal of Physical Chemistry A, Vol. 125, Núm. 41, pp. 9226-9241

2020

  1. Formation of self-assembled supramolecular polymers by anti-electrostatic anion-anion and halogen bonding interactions

    Chemical Communications, Vol. 56, Núm. 52, pp. 7084-7087

  2. On the Role of Entropy in the Stabilization of α-Helices

    Journal of Chemical Information and Modeling, Vol. 60, Núm. 12, pp. 6523-6531

  3. Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm

    Journal of Chemical Theory and Computation, Vol. 16, Núm. 12, pp. 7289-7298

  4. Quantum description of linearly coupled harmonic oscillator systems using oblique coordinates

    Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 53, Núm. 2

  5. Selective fluorescence sensing of H2PO4-by the anion induced formation of self-assembled supramolecular polymers

    Organic and Biomolecular Chemistry, Vol. 18, Núm. 20, pp. 3858-3866

  6. Vibrational energy redistribution during donor-acceptor electronic energy transfer: Criteria to identify subsets of active normal modes

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 33, pp. 18454-18466

2019

  1. Energetic Self-Folding Mechanism in α-Helices

    Journal of Physical Chemistry B, Vol. 123, Núm. 39, pp. 8186-8194

  2. Intraresidual Correlated Motions in Peptide Chains

    Journal of Chemical Information and Modeling, Vol. 59, Núm. 11, pp. 4524-4527

  3. Quantum solutions of identical linearly coupled harmonic oscillators using oblique coordinates

    Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 52, Núm. 5

2018

  1. Interlocked Supramolecular Polymers Created by Combination of Halogen- and Hydrogen-Bonding Interactions through Anion-Template Self-Assembly

    Journal of the American Chemical Society, Vol. 140, Núm. 6, pp. 2041-2045

2017

  1. Quantum solution of coupled harmonic oscillator systems beyond normal coordinates

    Journal of Mathematical Chemistry, Vol. 55, Núm. 10, pp. 1964-1984

  2. Quantum treatment of Hénon-Heiles systems using oblique coordinates

    Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 50, Núm. 2