Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis

Article Abstract:

Large scale ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods are described for studying enzymatic reactions. A discussion of the qualitative and quantitative conclusions concerning enzymatic catalysis that are available from modern ab initio approaches is also presented.

Molecules, Quantum chemistry

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Quantum mode-coupling theory: Formulation and applications to normal and supercooled quantum liquids

Article Abstract:

The recent efforts to formulate and study a mode-coupling approach to real-time dynamic fluctuations in quantum liquids were reviewed. Extensions of the theory to supercooled and glassy states where quantum fluctuations compete with thermal fluctuations are discussed.

Supercooled liquids, Chemical properties

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Quantum chaos meets coherent control

Article Abstract:

Coherent control of atomic and molecular processes in model chaotic systems is examined. The results indicate that coherent control can be applied to those quantum systems that have a chaotic classical limit.

Chaos theory, Chaotic systems, Chaotic behaviour in systems, Coherent states

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