Implicit solvation models: equilibria, structure, spectra, and dynamics

Article Abstract:

Continuum solvation models that are based on microscopic parameters provide a highly-efficient and accurate framework for assessing solvation phenomena in qualitative terms. Compared to conventional models, continuum solvation platforms reduces the degree of freedom involved in the same, thereby making solvation measurements more accurate. Continuum models also provide an efficient and optimally precise means of assessing strong, long-range electrostatic forces.

Models, Solvation, Solution (Chemistry), Solutions (Chemistry)

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Multidimensional tunneling, recrossing and the transmission coefficient for enzymatic reactions

Article Abstract:

Sometimes transmission coefficients are seen as corrections to transition state theory, but in new formulations, it is an important part of the calculation and is fully integrated into the theory, not treated as an afterthought or correction. Recrossing and multidimensional tunneling are the two main contributions to the transmission coefficients that should be calculated with vibrations transverse to the reaction quantized.

Analysis, Chemical reactions, Enzymatic analysis, Transition state (Chemistry)

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Computational chemistry of polyatomic reaction kinetics and dynamics: the quest for an accurate C[H.sub.5] potential energy surface

Article Abstract:

The chemistry of several polyatomic reaction kinetics and dynamics is studied to demonstrate the importance of the C[H.sub.5] potential energy surfaces. These surfaces are found to have similar features that help them to efficiently support the reactions.

Observations, Chemical reaction, Rate of, Chemical kinetics, Potential energy

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