Publicacións en colaboración con investigadores/as de University of Bristol (7)

2021

  1. AutoMeKin2021: An open-source program for automated reaction discovery

    Journal of Computational Chemistry, Vol. 42, Núm. 28, pp. 2036-2048

  2. ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 8, pp. 4901-4912

2018

  1. QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes

    Organic and Biomolecular Chemistry, Vol. 16, Núm. 24, pp. 4443-4455

2014

  1. Direct and indirect hydrogen abstraction in Cl + alkene reactions

    Journal of Physical Chemistry A, Vol. 118, Núm. 30, pp. 5595-5607

  2. Recent applications of boxed molecular dynamics: A simple multiscale technique for atomistic simulations

    Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Núm. 2021

  3. The Dalton quantum chemistry program system

    Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Núm. 3, pp. 269-284

  4. Unraveling the factors that control soft landing of small silyl ions on fluorinated self-assembled monolayers

    Journal of Physical Chemistry C, Vol. 118, Núm. 19, pp. 10159-10169