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Exact tunneling calculations.
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This article is published in Journal of the American Chemical Society.The article was published on 1971-01-01. It has received 451 citations till now. The article focuses on the topics: Molecule & Deuterium.read more
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Current status of transition-state theory
TL;DR: In this article, the authors present an overview of the current status of transition-state theory and its generalizations, including recent improvements in available methodology for calculations on complex systems, including the interface with electronic structure theory, progress in the theory and application of transitionstate theory to condensed-phase reactions, and insight into the relation of transition state theory to accurate quantum dynamics.
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Variational Transition State Theory
TL;DR: In this article, a more reliable transition state theory that has many of the advantages of conventional TST can also be formulated, and it can be applied to practical problems with an effort that is much closer to that required for conventional transition-state theory than to the effort required for quantal dynamics calculations.
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The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
TL;DR: The solution structures and transport mechanisms of hydrated hydroxide are reported from first-principles computer simulations that explicitly treat quantum and thermal fluctuations of all nuclei and find that the transport mechanism differs significantly from the proton hole picture.
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On the free radical scavenging activities of melatonin's metabolites, AFMK and AMK.
TL;DR: Melatonin and its metabolite AMK constitute an efficient team of scavengers able of deactivating a wide variety of reactive oxygen species, under different conditions, and the presented results support the continuous protection exerted by melatonin, through the free radical scavenging cascade.