This Brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM). PCM is a solvation model for a Quantum Mechanical molecular system in which the solvent is represented as a continuum distribution of matter. Particular attention is devoted to the description of the basic features of the PCM model, and to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.
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Professor, Chemical Physics and Theoretical Chemistry, University of Parma, Ph.D. University of Parma Contributions to Gaussian: Analytical derivatives theory for the Polarizable Continuum Model (PCM) Research Interests Development of coupled-cluster level theories for analytical derivatives and molecular response functions of molecules in solution described with the Polarizable Continuum Model New computational methods for the study of molecular properties and molecular processes at high pressure (of the order of GPa) Cavity field effects for chiroptical response functions of molecules in solution. Solvation thermodynamics
This brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM). PCM is a solvation model for a Quantum Mechanical molecular system in which the solvent is represented as a continuum distribution of matter. Particular attention is devoted (i) to the description of the basic features of the PCM model, and (ii) to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.
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Kartoniert / Broschiert. Condition: New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. Summarizes the Response Function Theory Highlights applications and limitationsSingle author publicationProfessor, Chemical Physics and Theoretical Chemistry, University of Parma, Ph.D. University of Parma Contributions to Gaussi. Seller Inventory # 4496016
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Taschenbuch. Condition: Neu. Neuware -This Brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM). PCM is a solvation model for a Quantum Mechanical molecular system in which the solvent is represented as a continuum distribution of matter. Particular attention is devotedto the description of the basic features of the PCM model, and to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg 76 pp. Englisch. Seller Inventory # 9783319009865
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