Communication: Transition state trajectory stability determines barrier crossing rates in chemical reactions induced by time-dependent oscillating fields

Our studies on noise-induced transitions and projected dynamics in bistable chemical reactions are reviewed. We show that the noise-induced barrier crossing rates are determined by the time-dependent rate kernels that evolve according to projected dynamics. The rate kernels behave differently for projected and ordinary dynamics when barrier-crossing processes are fast. The validity of a phenomenological rate law description is discussed and rate coefficients for some chemically reacting systems are computed.

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Transition state geometry of driven chemical reactions on time-dependent double-well potentials

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02519f ◽

2016 ◽

Vol 18 (44) ◽

pp. 30270-30281 ◽

Cited By ~ 24

Author(s):

Andrej Junginger ◽

Galen T. Craven ◽

Thomas Bartsch ◽

F. Revuelta ◽

F. Borondo ◽

...

Keyword(s):

Transition State ◽

Invariant Manifold ◽

Chemical Reactions ◽

Time Dependent ◽

Transition State Geometry

The minimum contour in the forward Lagrangian descriptor overlaps the invariant manifold (in green) dividing reactant and product regions.

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Time-dependent communication between multiple amino acids during protein folding

Chemical Science ◽

10.1039/d0sc07025d ◽

2021 ◽

Vol 12 (16) ◽

pp. 5944-5951

Author(s):

Song-Ho Chong ◽

Sihyun Ham

Keyword(s):

Amino Acids ◽

Protein Folding ◽

Transition State ◽

Time Dependent ◽

Transition Path ◽

Contact Formation ◽

Molecular Origin

Cooperativity in contact formation among multiple amino acids starts to develop upon entering the folding transition path and attains a maximum at the folding transition state, providing the molecular origin of the two-state folding behavior.

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On the Calculation of Transition State Activity Coefficient and Solvent Effects on Chemical Reactions

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19981969 ◽

1998 ◽

Vol 63 (12) ◽

pp. 1969-1976 ◽

Cited By ~ 3

Author(s):

Alvaro Domínguez ◽

Rafael Jimenez ◽

Pilar López-Cornejo ◽

Pilar Pérez ◽

Francisco Sánchez

Keyword(s):

Activity Coefficient ◽

Transition State ◽

Chemical Reactions ◽

Solvent Effects ◽

Transition State Theory ◽

Reaction Medium ◽

State Theory ◽

Precursor Complex ◽

State Activity ◽

Classical Transition

Solvent effects, when the classical transition state theory (TST) holds, can be interpreted following the Brønsted equation. However, when calculating the activity coefficient of the transition state, γ# it is important to take into account that this coefficient is different from that of the precursor complex, γPC. The activity coefficient of the latter is, in fact, that calculated in classical treatments of salt and solvent effects. In this paper it is shown how the quotients γ#/γPC change when the reaction medium changes. Therefore, the conclusions taken on the basis of classical treatments may be erroneous.

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Isotope Effects on Equilibrium Constants of Chemical Reactions; Transition State Theory of Isotope Effects

Isotope Effects ◽

10.1007/978-90-481-2265-3_4 ◽

2009 ◽

pp. 77-137 ◽

Cited By ~ 2

Author(s):

Max Wolfsberg ◽

W. Alexander Van Hook ◽

Piotr Paneth

Keyword(s):

Transition State ◽

Chemical Reactions ◽

Transition State Theory ◽

Isotope Effects ◽

Equilibrium Constants ◽

State Theory

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Compressible Flow Simulations on a Massively Parallel Computer

International Journal of Modern Physics C ◽

10.1142/s0129183191000640 ◽

1991 ◽

Vol 02 (01) ◽

pp. 430-436

Author(s):

ELAINE S. ORAN ◽

JAY P. BORIS

Keyword(s):

Compressible Flow ◽

Chemical Reactions ◽

Large Scale ◽

Model Development ◽

Time Dependent ◽

Parallel Computer ◽

Massively Parallel ◽

Parallel Solution ◽

Flow Simulations ◽

Connection Machine

This paper describes model development and computations of multidimensional, highly compressible, time-dependent reacting on a Connection Machine (CM). We briefly discuss computational timings compared to a Cray YMP speed, optimal use of the hardware and software available, treatment of boundary conditions, and parallel solution of terms representing chemical reactions. In addition, we show the practical use of the system for large-scale reacting and nonreacting flows.

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