Publicaciones en colaboración con investigadoras/es de Universidad de Zaragoza (29)

2015

  1. Nonextensive thermodynamic functions in the Schrödinger-Gibbs ensemble

    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 91, Núm. 2

  2. Predicting stabilizing mutations in proteins using Poisson-Boltzmann based models: Study of unfolded state ensemble models and development of a successful binary classifier based on residue interaction energies

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 46, pp. 31044-31054

2012

  1. Ehrenfest dynamics is purity non-preserving: A necessary ingredient for decoherence

    Journal of Chemical Physics, Vol. 137, Núm. 5

  2. Linearly scaling direct method for accurately inverting sparse banded matrices

    Journal of Physics A: Mathematical and Theoretical, Vol. 45, Núm. 6

  3. Non-adiabatic effects within a single thermally averaged potential energy surface: Thermal expansion and reaction rates of small molecules

    Journal of Chemical Physics, Vol. 137, Núm. 22

2011

  1. An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints

    PLoS ONE, Vol. 6, Núm. 9

  2. Editorial - Constraints: From physical principles to molecular simulations and beyond

    European Physical Journal: Special Topics

  3. Exact and efficient calculation of lagrange multipliers in biological polymers with constrained bond lengths and bond angles: Proteins and nucleic acids as example cases

    Journal of Computational Chemistry, Vol. 32, Núm. 14, pp. 3039-3046

  4. Statistics and Nosé formalism for Ehrenfest dynamics

    Journal of Physics A: Mathematical and Theoretical, Vol. 44, Núm. 39

  5. The Quixote Project: Collaborative and Open Quantum Chemistry data management in the internet age

    Journal of Cheminformatics, Vol. 3, Núm. 10

  6. The canonical equilibrium of constrained molecular models

    European Physical Journal: Special Topics, Vol. 200, Núm. 1, pp. 5-54

2010

  1. Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution

    New Journal of Physics, Vol. 12

2009

  1. Exploring the free energy landscape: From dynamics to networks and back

    PLoS Computational Biology, Vol. 5, Núm. 6

  2. Modified ehrenfest formalism for efficient large-scale ab initio molecular dynamics

    Journal of Chemical Theory and Computation, Vol. 5, Núm. 4, pp. 728-742

2008

  1. Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory

    Physical Review Letters, Vol. 101, Núm. 9

  2. Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with pople split-valence basis sets

    Journal of Computational Chemistry, Vol. 29, Núm. 9, pp. 1408-1422

2007

  1. A mathematical and computational review of Hartree-Fock SCF methods in quantum chemistry

    Molecular Physics, Vol. 105, Núm. 23-24, pp. 3057-3098

  2. Introduction to protein folding for physicists

    Contemporary Physics, Vol. 48, Núm. 2, pp. 81-108

2006

  1. A physically meaningful method for the comparison of potential energy functions

    Journal of Computational Chemistry, Vol. 27, Núm. 2, pp. 238-252

  2. Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulation

    Journal of Computational Chemistry, Vol. 27, Núm. 10, pp. 1076-1087