Chemistry at the Frontier With Physics and Computer Science - Rampino, 2022

Codice prodotto: 255544164875
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Chemistry at the Frontier with Physics and Computer Science
Theory and Computation

di Sergio Rampino

    Editore: ELSEVIER
    EAN: 9780323908658
    ISBN: 0323908659
    Pagine: 310
    Formato: Paperback

Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effectively explored via computational tools. It provides a holistic overview of the intersection of these fields and offers practical examples on how to solve a chemical problem from a theoretical and computational perspective, going from theory to models, methods and implementation. Sections cover both sides of the Born-Oppenheimer approximation (nuclear dynamics and electronic structure), chemical reactions, chemical bonding, and cover theory to practice on three related physical problems (wavepacket dynamics, Hartree-Fock equations and electron-cloud redistribution).