An adiabatic linearized path integral approach for quantum time correlation functions: Electronic transport in metal-molten salt solutions

Article Abstract:

The linearized path integral approach to evaluate quantum time correlation functions for systems best described by a set of nuclear and electronic degrees of freedom, restricting to the adiabatic approximation is generalized. The capability of these approximations to accurately reproduce the behavior of physical systems is demonstrated by calculating the diffusion constant for an excess electron in a metal-molten salt solution.

Electron transport

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Computational study of the citrate synthase catalyzed deprotonation of acetyl-coenzyme A and fluoroacetyl-coenzyme A: demonstration of a layered quantum mechanical approach

Article Abstract:

The reaction of the enzyme citrate synthase was studied using the ONIOM method, in which different layers of the system are evaluated using different levels of quantum mechanical theory. The results rationalize the stereoselectivity observed in the deprotonation of fluoroacetyl-CoA in the context of an enolate intermediate.

Chemical properties, Acetyl coenzyme A

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Tunneling in chains of quantum dots

Article Abstract:

The concept of time-dependent overlap between Wannier functions is introduced. The proposed tome-dependent overlap coefficient and results obtained could aid in the study and design of new electronic devices.

Tunneling (Physics)

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