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Challenges and opportunities for machine learning potentials in transition path sampling: alanine dipeptide and azobenzene studies
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Multicomponent thermodynamics with instabilities and diffuse interfaces fluids
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Newton vs. Gibbs: Do We Need Full Dynamics to Simulate Field Evaporation in Atom Probe Tomography?
Objective molecular dynamics study of cross slip under high-rate deformation
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Multiple Stationary States of Chemical Reactions in a Closed System
Ab-Initio Simulation of Field Evaporation in Atom Probe Tomography: Enhanced Zone Lines and Mixed-Layer Reconstructed Structures
Jiayuwen Qi, Christian Oberdorfer, Emmanuelle A Marquis and Wolfgang Windl Microscopy and Microanalysis 29(Supplement_1) 607 (2023) https://doi.org/10.1093/micmic/ozad067.294
Modelling of surface reactions and diffusion mediated by bulk diffusion
Fernando P. Duda, Francisco S. Forte Neto and Eliot Fried Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381(2263) (2023) https://doi.org/10.1098/rsta.2022.0367
Analytical approach for the collective diffusion: Multicomponent mixture of particles coadsorbed on a multisite square lattice
Phase space geometry of isolated to condensed chemical
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Yutaka Nagahata, Rigoberto Hernandez and Tamiki Komatsuzaki The Journal of Chemical Physics 155(21) (2021) https://doi.org/10.1063/5.0059618
Consistency and convergence for a family of finite volume discretizations of the Fokker–Planck operator
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Estimating the activation energy of bond hydrolysis by time-resolved weighing of dissolving crystals
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile
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From the Kinetic Theory of Gases to the Kinetics of Rate Processes: On the Verge of the Thermodynamic and Kinetic Limits
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Signature of multilayer growth of 2D layered Bi2Se3 through heteroatom-assisted step-edge barrier reduction
Introducing the Effective Mass of Activated Complex and the Discussion on the Wave Function of this Instanton
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Formation of polymer-based nanoparticles and nanocomposites by plasma-assisted deposition methods
Jan Willem Abraham, Alexander Hinz, Thomas Strunskus, Franz Faupel and Michael Bonitz The European Physical Journal D 72(5) (2018) https://doi.org/10.1140/epjd/e2017-80426-9
Activation of carbon dioxide by a terminal uranium–nitrogen bond in the gas-phase: a demonstration of the principle of microscopic reversibility
Phuong D. Dau, P. B. Armentrout, Maria C. Michelini and John K. Gibson Physical Chemistry Chemical Physics 18(10) 7334 (2016) https://doi.org/10.1039/C6CP00494F
Jump Markov models and transition state theory: the quasi-stationary distribution approach
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Susan M. Mniszewski, Christoph Junghans, Arthur F. Voter, Danny Perez and Stephan J. Eidenbenz ACM Transactions on Modeling and Computer Simulation 25(3) 1 (2015) https://doi.org/10.1145/2699715
Morse bifurcations of transition states in bimolecular reactions
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Propyl Propionate Methanolysis Kinetics: Experiment and Modeling
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Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion