Publikationen in Zusammenarbeit mit Forschern von Stanford University (16)

2020

  1. Preface

    Communications in Computer and Information Science

2019

  1. Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O( 3 P)

    Journal of Physical Chemistry A, Vol. 123, Núm. 2, pp. 482-491

  2. 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

  1. 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

  2. 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

  1. 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

  2. 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

  1. Nano simbox: An OpenCL-accelerated framework for interactive molecular dynamics

    ACM International Conference Proceeding Series

  2. 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

  3. 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

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

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

  5. Vibrational relaxation and microsolvation of df after f-atom reactions in polar solvents

    Science, Vol. 347, Núm. 6221, pp. 530-533

2014

  1. A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors

    Faraday Discussions, Vol. 169, pp. 63-87

  2. 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

  3. Molecular simulations and visualization: Introduction and overview

    Faraday Discussions, Vol. 169, pp. 9-22

  4. 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