85 citations · 194 across the 5 of their papers we have counts for
7 papers · 1 filter
The ontology of temperature in nonequilibrium systems
Alex V. Popov, Rigoberto Hernandez
The laws of thermodynamics provide a clear concept of the temperature for an equilibrium system in the continuum limit. Meanwhile, the equipartition theorem allows one to make a co…
Identifying reactive trajectories using a moving transition state
Thomas Bartsch, T. Uzer, Jeremy M. Moix +1
A time-dependent no-recrossing dividing surface is shown to lead to a new criterion for identifying reactive trajectories well before they are evolved to infinite time. Numerical d…
Stochastic Transition States: Reaction Geometry amidst Noise
Thomas Bartsch, Rigoberto Hernandez, T. Uzer
Classical transition state theory (TST) is the cornerstone of reaction rate theory. It postulates a partition of phase space into reactant and product regions, which are separated…
The Transition State in a Noisy Environment
Thomas Bartsch, Rigoberto Hernandez, T. Uzer
Transition State Theory overestimates reaction rates in solution because conventional dividing surfaces between reagents and products are crossed many times by the same reactive tr…
Chemical Reaction Dynamics within Anisotropic Solvents in Time-Dependent Fields
Eli Hershkovits, Rigoberto Hernandez
The dynamics of low-dimensional Brownian particles coupled to time-dependent driven anisotropic heavy particles (mesogens) in a uniform bath (solvent) have been described through t…
The projection of a nonlocal mechanical system onto the irreversible generalized Langevin equation, II: Numerical simulations
Marc Vogt, Rigoberto Hernandez
The irreversible generalized Langevin equation (iGLE) contains a nonstationary friction kernel that in certain limits reduces to the GLE with space-dependent friction. For more gen…