David Ryan
Glowacki
Investigador Oportunius
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University of Leeds
Leeds, Reino UnidoPublicaciones en colaboración con investigadores/as de University of Leeds (31)
2021
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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
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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
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Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics
Faraday Discussions, Vol. 195, pp. 395-419
2015
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Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications
Chemical Reviews, Vol. 115, Núm. 10, pp. 4063-4114
2014
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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
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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
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Interception of excited vibrational quantum states by O2 in atmospheric association reactions
Science, Vol. 337, Núm. 6098, pp. 1066-1069
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MESMER: An open-source master equation solver for Multi-Energy well reactions
Journal of Physical Chemistry A, Vol. 116, Núm. 38, pp. 9545-9560
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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
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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
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Boxed molecular dynamics: Decorrelation time scales and the kinetic master equation
Journal of Chemical Theory and Computation, Vol. 7, Núm. 5, pp. 1244-1252
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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
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Alkene hydroboration: Hot intermediates that react while they are cooling
Journal of the American Chemical Society, Vol. 132, Núm. 39, pp. 13621-13623
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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
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Quantum dynamics simulations of energy redistribution in HO-SO2
Chemical Physics, Vol. 370, Núm. 1-3, pp. 223-231
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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
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Unimolecular reactions of peroxy radicals in atmospheric chemistry and combustion
ChemPhysChem, Vol. 11, Núm. 18, pp. 3836-3843
2009
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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
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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
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Comment on "primary atmospheric oxidation mechanism for toluene"
Journal of Physical Chemistry A