Centro de Investigación en Tecnoloxías Intelixentes (CITIUS)
Centro singular
Stanford University
Stanford, Estados UnidosPublicacións en colaboración con investigadores/as de Stanford University (16)
2020
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Preface
Communications in Computer and Information Science
2019
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Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O( 3 P)
Journal of Physical Chemistry A, Vol. 123, Núm. 2, pp. 482-491
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Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field
Journal of Physical Chemistry A, Vol. 123, Núm. 13, pp. 2991-2999
2018
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A Simple "boxed Molecular Kinetics" Approach to Accelerate Rare Events in the Stochastic Kinetic Master Equation
Journal of Physical Chemistry A, Vol. 122, Núm. 6, pp. 1531-1541
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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
2017
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Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated: Ab initio exciton model
Physical Chemistry Chemical Physics, Vol. 19, Núm. 23, pp. 14924-14936
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Reaction and relaxation at surface hotspots: Using molecular dynamics and the energy-grained master equation to describe diamond etching
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 375, Núm. 2092
2015
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Nano simbox: An OpenCL-accelerated framework for interactive molecular dynamics
ACM International Conference Proceeding Series
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Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model
Journal of Chemical Physics, Vol. 143, Núm. 4
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Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path
Physical Chemistry Chemical Physics, Vol. 17, Núm. 13, pp. 8372-8381
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Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications
Chemical Reviews, Vol. 115, Núm. 10, pp. 4063-4114
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Vibrational relaxation and microsolvation of df after f-atom reactions in polar solvents
Science, Vol. 347, Núm. 6221, pp. 530-533
2014
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A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors
Faraday Discussions, Vol. 169, pp. 63-87
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Ab initio nonadiabatic dynamics of multichromophore complexes: A scalable graphical-processing-unit-accelerated exciton framework
Accounts of Chemical Research, Vol. 47, Núm. 9, pp. 2857-2866
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Molecular simulations and visualization: Introduction and overview
Faraday Discussions, Vol. 169, pp. 9-22
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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