Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases
Article Abstract:
An investigation was carried out to explore the long-standing question of the validity of the empirical valence bond's (EVB's) key assumption that the off diagonal mixing terms are transferable between different environments. The findings reveal that at least for the test case of [S.sub.N]2 reactions, the off diagonal element does not change significantly upon moving from the gas phase to solutions and thus the EVB assumption is valid and extremely useful.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Effect of solvent discreteness on solvation
Article Abstract:
Research was conducted to examine the effect of solvent discreteness on solvation. The analysis consisted of two main components. The first used different dipole lattices as solvents while the second involved a mapping of continuum polarization onto the radial distribution function of a solute-solvent system. Results suggest that the direct effect of discreteness on solvation energy can easily exceed 20%.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Realistic simulations of proton transport along the gramicidin channel: Demonstrating the importance of solvation effects
Article Abstract:
The molecular basis of proton conductance the gA channel is examined by using a full empirical valence bond (EVB) model to obtain the free energy profile and then using a simplified EVB model to obtain the time dependence of the proton transduction (PTR) process. It concludes that the barrier associated with the electrostatic energy of the transferred proton determines the rate of the PTR process.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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