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Full Description
The incessant development of quantum chemistry since the appearance of the Schrodinger ¨ equation has turned this area into a respectable branch of science with unprecedented capabilities. It is now a well-recognized eld of research with pred- tive power that is an important component in physical-chemical laboratories. Very important developments were conducted in the early days by bright theoretical s- entists that were ready to absorb the incredible and unpredicted computer revolution which was only just beginning. Isolated medium-size molecular systems can now be accurately studied theoretically by quantum chemical methods. However, it was also long recognized that all biomolecular phenomena necessary to obtain and sustain living systems take place in solution, as well as the vast majority of chemical p- cesses. Indeed solvent and liquid systems are germane in chemistry experiments. In physics, aconstant concern isthedescription of theroleplayed by theenvironment in modifying the properties of the system as compared to the isolated situation. Hence, the importance of studying atoms, molecules and biomolecules in the solvent en- ronment can hardly be denied. The quantum chemical studies of molecular systems affected by the interaction with a solvent had its own turning point before the end of the 1970s, when some pioneering work was done, including the dielectric pr- erties of the medium in an effective nonlinear Hamiltonian. This naturally led to the development of the so-called continuum models that are important and now popular. Continuum models can be implemented from the simplest to the most sophisticated quantum chemical methods.
Contents
Solvation Models for Molecular Properties: Continuum Versus Discrete Approaches.- The multipole moment expansion solvent continuum model: a brief review.- The Discrete Reaction Field approach for calculating solvent effects.- Thermochemical Analysis of the Hydration of Neutral Solutes.- Electronic Properties of Hydrogen Bond Networks: Implications for Solvent Effects in Polar Liquids.- Solvent Effects on Radiative and Non-Radiative Excited State Decays.- The Sequential qm/mm Method and its Applications to Solvent Effects in Electronic and Structural Properties of Solutes.- Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems.- An explicit quantum chemical solvent model for strongly coupled solute-solvent systems in ground or excited state.- Molecular Dynamics Simulation Methods including Quantum Effects.- Solvation In Polymers.- Hydrogen Bonds And Solvent Effects In Soil Processes: A Theoretical View.- Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods.- Combined QM/MM methods for the simulation of condensed phase processes using an approximate DFT approach.- Solvation of Hydrogen Bonded Systems: CH···O, OH···O, and Cooperativity.- Solvation in Supercritical Fluids.- A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics.- Quantifying Solvation Effects on Peptide Conformations: A QM/MM Replica Exchange Study.
