Publicacións en colaboración con investigadores/as de University of Leeds (31)

2021

  1. 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. Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 9, pp. 4541-4552

2016

  1. Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics

    Faraday Discussions, Vol. 195, pp. 395-419

2015

  1. Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications

    Chemical Reviews, Vol. 115, Núm. 10, pp. 4063-4114

2014

  1. 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

  2. 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

2012

  1. Interception of excited vibrational quantum states by O2 in atmospheric association reactions

    Science, Vol. 337, Núm. 6098, pp. 1066-1069

  2. MESMER: An open-source master equation solver for Multi-Energy well reactions

    Journal of Physical Chemistry A, Vol. 116, Núm. 38, pp. 9545-9560

  3. O 2(a 1Δ g) Mg, Fe, and Ca: Experimental kinetics and formulation of a weak collision, multiwell master equation with spin-hopping

    Journal of Chemical Physics, Vol. 137, Núm. 1

  4. Peptide kinetics from picoseconds to microseconds using boxed molecular dynamics: Power law rate coefficients in cyclisation reactions

    Journal of Chemical Physics, Vol. 137, Núm. 16

2011

  1. Boxed molecular dynamics: Decorrelation time scales and the kinetic master equation

    Journal of Chemical Theory and Computation, Vol. 7, Núm. 5, pp. 1244-1252

  2. Experimental and modeling studies of the pressure and temperature dependences of the kinetics and the oh yields in the acetyl + O2 reaction

    Journal of Physical Chemistry A, Vol. 115, Núm. 6, pp. 1069-1085

2010

  1. Alkene hydroboration: Hot intermediates that react while they are cooling

    Journal of the American Chemical Society, Vol. 132, Núm. 39, pp. 13621-13623

  2. An experimental and theoretical investigation of the competition between chemical reaction and relaxation for the reactions of 1CH2 with acetylene and ethene: Implications for the chemistry of the giant planets

    Faraday Discussions, Vol. 147, pp. 173-188

  3. Quantum dynamics simulations of energy redistribution in HO-SO2

    Chemical Physics, Vol. 370, Núm. 1-3, pp. 223-231

  4. Temperature dependent kinetics (195-798 K) and H atom yields (298-498 K) from reactions of 1CH2 with acetylene, ethene, and propene

    Journal of Physical Chemistry A, Vol. 114, Núm. 35, pp. 9413-9424

  5. Unimolecular reactions of peroxy radicals in atmospheric chemistry and combustion

    ChemPhysChem, Vol. 11, Núm. 18, pp. 3836-3843

2009

  1. Classical, quantum and statistical simulations of vibrationally excited HOSO 2 : IVR, dissociation, and implications for OH + SO 2 kinetics at high pressures

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 6, pp. 963-974

  2. Boxed molecular dynamics: A simple and general technique for accelerating rare event kinetics and mapping free energy in large molecular systems

    Journal of Physical Chemistry B, Vol. 113, Núm. 52, pp. 16603-16611

  3. Comment on "primary atmospheric oxidation mechanism for toluene"

    Journal of Physical Chemistry A