Concepts and strategies in sleek Theoretical Chemistry, Two-Volume Set specializes in the constitution and dynamics of structures and phenomena. a brand new addition to the sequence Atoms, Molecules, and Clusters, the 2 books provide chapters written by way of specialists of their fields. they permit readers to benefit how techniques from ab initio quantum chemistry, density useful idea (DFT), and molecular simulation can be utilized to explain, comprehend, and expect digital constitution, chemical reactivity, and dynamics.
The first ebook makes a speciality of the digital constitution and reactivity of many-electron structures, and the second one booklet bargains with the statistical mechanical remedy of collections of such structures. Concepts and strategies in smooth Theoretical Chemistry: digital constitution and Reactivity includes articles on DFT, rather the useful and conceptual points, excited states, molecular electrostatic potentials, intermolecular interactions, common theoretical facets, software to molecules, clusters and solids, digital tension, the data concept, the virial theorem, new periodic tables, the function of the ionization strength, electron affinity distinction, and more.
Concepts and strategies in smooth Theoretical Chemistry: Statistical Mechanics includes chapters on time-dependent DFT, quantum fluid dynamics (QFD), photodynamic keep watch over, nonlinear dynamics, molecules in laser fields, cost provider mobility, excitation power move, chemical reactions, quantum Brownian movement, the 3rd legislations of thermodynamics, shipping houses, and nucleation. even though lots of the chapters are written at a degree that's obtainable to a senior graduate scholar, skilled researchers also will locate fascinating new insights in those specialists’ views. This accomplished set presents a useful consultant towards realizing the entire gamut of atoms, molecules, and clusters.
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