494 citations · 2.8k across the 66 of their papers we have counts for
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Nonequilibrium thermodynamics and boundary conditions for reaction and transport in heterogeneous media
Pierre Gaspard, Raymond Kapral
Nonequilibrium interfacial thermodynamics is formulated in the presence of surface reactions for the study of diffusiophoresis in isothermal systems. As a consequence of microrever…
Analysis of the Forward-Backward Trajectory Solution for the Mixed Quantum-Classical Liouville Equation
Chang-Yu Hsieh, Raymond Kapral
Mixed quantum-classical methods provide powerful algorithms for the simulation of quantum processes in large and complex systems. The forward-backward trajectory solution of the mi…
Nonadiabatic Dynamics in Open Quantum-Classical Systems: Forward-Backward Trajectory Solution
Chang-Yu Hsieh, Raymond Kapral
A new approximate solution to the quantum-classical Liouville equation is derived starting from the formal solution of this equation in forward-backward form. The time evolution of…
Mapping quantum-classical Liouville equation: projectors and trajectories
Aaron Kelly, Ramses van Zon, Jeremy Schofield +1
The evolution of a mixed quantum-classical system is expressed in the mapping formalism where discrete quantum states are mapped onto oscillator states, resulting in a phase space…
Analysis of the quantum-classical Liouville equation in the mapping basis
Ali Nassimi, Sara Bonella, Raymond Kapral
The quantum-classical Liouville equation provides a description of the dynamics of a quantum subsystem coupled to a classical environment. Representing this equation in the mapping…
Mesoscopic Multi-Particle Collision Dynamics of Reaction-Diffusion Fronts
K. Tucci, R. Kapral
A mesoscopic multi-particle collision model for fluid dynamics is generalized to incorporate the chemical reactions among species that may diffuse at different rates. This generali…