scholarly journals Exact non-Markovian permeability from rare event simulations

2021 ◽  
Vol 3 (3) ◽  
Author(s):  
An Ghysels ◽  
Sander Roet ◽  
Samaneh Davoudi ◽  
Titus S. van Erp
Keyword(s):  
Rare Event ◽  
Rare Event Simulations ◽  
Event Simulations

scholarly journals Forward flux sampling for rare event simulations

2009 ◽  
Vol 21 (46) ◽  
pp. 463102 ◽  
Author(s):  
Rosalind J Allen ◽  
Chantal Valeriani ◽  
Pieter Rein ten Wolde
Keyword(s):  
Rare Event ◽  
Rare Event Simulations ◽  
Event Simulations

scholarly journals The intrinsic rate constants in diffusion-influenced reactions

2016 ◽  
Vol 195 ◽  
pp. 421-441 ◽  
Author(s):  
Adithya Vijaykumar ◽  
Peter G. Bolhuis ◽  
Pieter Rein ten Wolde
Keyword(s):  
Rate Constants ◽  
Explicit Knowledge ◽  
Dominant Role ◽  
Rare Event ◽  
Intrinsic Rate ◽  
Interacting Particles ◽  
Complex Processes ◽  
Rare Event Simulations ◽  
Event Simulations

Intrinsic rate constants play a dominant role in the theory of diffusion-influenced reactions, but usually as abstract quantities that are implicitly assumed to be known. However, recently it has become clear that modeling complex processes requires explicit knowledge of these intrinsic rates. In this paper we provide microscopic expressions for the intrinsic rate constants for association and dissociation processes of isotropically interacting particles and illustrate how these rates can be computed efficiently using rare event simulations techniques. In addition, we address the role of the orientational dynamics, for particles interacting via anisotropic potentials.

Early Stage of the Dehydrogenation of NaAlH4 by Ab Initio Rare Event Simulations

2012 ◽  
Vol 116 (37) ◽  
pp. 19636-19643 ◽  
Author(s):  
Fabio Sterpone ◽  
Sara Bonella ◽  
Simone Meloni
Keyword(s):  
Ab Initio ◽  
Early Stage ◽  
Rare Event ◽  
Rare Event Simulations ◽  
Event Simulations

Trajectory-Based Rare Event Simulations

2010 ◽  
pp. 111-210 ◽  
Author(s):  
Peter G. Bolhuis ◽  
Christoph Dellago
Keyword(s):  
Rare Event ◽  
Rare Event Simulations ◽  
Event Simulations
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