Computer simulations with explicit solvent: recent progress in the thermodynamic decomposition of free energies and in modeling electrostatic effects
Article Abstract:
Progress has been made in two areas in which computer simulations with explicit solvent are being applied. The areas are the thermodynamic decomposition of free energies and modeling electrostatic effects. The simulations require a great deal of computation, which has been an problem for studying many problems in solvation thermodynamics, among them decomposition of solvation and ligand binding free energies into component entropies and enthalpies. Several numerical approaches have been evaluated and algorithms and approximation methods considered. Power of simulations to predict has been increased by development of sophisticated new technology to handle long-range electrostatic interactions. Now comparisons between explicit and continuum solvent models is possible, and differences that have physical origins in inherent molecularity of surrounding media can be shown.
Publication Name: Annual Review of Physical Chemistry
Subject: Chemistry
ISSN: 0066-426X
Year: 1998
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Computational approach to the physical chemistry of fullerenes and their derivatives
Article Abstract:
A critical review has been done of results from different computational methods, in the main ab initio, on C70, C60 and specific fullerene derivatives and comparing experimental data. Complexity of the different systems and of their chemical and physical behaviors is often underestimated. An accurate description and careful inspection of experimental data is very valuable because of this complexity. It is often difficult, intrinsically, to compare the experimental data. There are promising applications for fullerenes in optoelectronics, nanotechnology, and biology and they pose a challenge which can be addressed to some degree with computations.
Publication Name: Annual Review of Physical Chemistry
Subject: Chemistry
ISSN: 0066-426X
Year: 1998
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State-resolved dynamics of photofragmentation
Article Abstract:
The testings on the dynamics of photodissociation, which employs methods to select the energy of the reactant and to determine the quantum states and energy, are discussed. The new advances of experimental methods are followed by applications to photodissociation of various types.
Publication Name: Annual Review of Physical Chemistry
Subject: Chemistry
ISSN: 0066-426X
Year: 2003
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