{"product_id":"chemistry-at-the-frontier-with-physics-and-computer-science-theory-and-computation-paperback-9780323908658","title":"Chemistry at the Frontier with Physics and Computer Science; Theory and Computation (Paperback \/ softback) 9780323908658","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eChemistry at the Frontier with Physics and Computer Science\u003c\/font\u003e\u003cbr\u003e\r\n\u003cfont size=\"5\"\u003eTheory and Computation\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cem\u003eA guide on drawing together principles of chemical physics and computer science to effectively address chemistry questions\u003c\/em\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003cp\u003e\u003cfont size=\"4\"\u003eSergio Rampino (Author)\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e9780323908658, Elsevier Science\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003ePaperback \/ softback, published 20 May 2022\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e294 pages\u003cbr\u003e22.9 x 15.2 x 1.9 cm, 0.5 kg\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003cp align=\"justify\"\u003e\u003cstrong\u003e\u003cfont size=\"3\"\u003e\u003cp\u003e\u003ci\u003eChemistry at the Frontier with Physics and Computer Science: Theory and Computation\u003c\/i\u003e 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).\u003c\/p\u003e  \u003cp\u003eDrawing on the interdisciplinary knowledge of its expert author, this book provides a contemporary guide to theoretical and computational chemistry for all those working in chemical physics, physical chemistry and related fields.\u003c\/p\u003e\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e\u003cp\u003e1. Introduction and scope\u003c\/p\u003e \u003cb\u003e \u003c\/b\u003e\u003cp\u003ePart I: Physics and chemistry 2. The physics of molecular systems 3. Chemical concepts and their physical counterpart 4. A brief historical account\u003c\/p\u003e \u003cb\u003e \u003c\/b\u003e\u003cp\u003ePart II: Nuclear dynamics and chemical reactions 5. Reactive collisions 6. The potential-energy surface 7. Theoretical treatments 8. \u003ci\u003eFrom theory to computing:\u003c\/i\u003e collinear reactive scattering with real wavepackets 9. From reaction dynamics to chemical kinetics 10. \u003ci\u003eApplication:\u003c\/i\u003e C + CH+ -\u0026gt; C2+ + H: an astrochemical reaction 11. Towards complexity\u003c\/p\u003e \u003cb\u003e \u003c\/b\u003e\u003cp\u003ePart III: Electronic structure and chemical bonding 12. The wavefunction and the electron density 13. \u003ci\u003eFrom theory to computing:\u003c\/i\u003e the Hartree-Fock model 14. The atom and the bond 15. \u003ci\u003eFrom theory to computing:\u003c\/i\u003e analyzing the electron-charge redistribution 16. \u003ci\u003eApplication:\u003c\/i\u003e donation and backdonation in coordination chemistry 17. Relativity and chemistry\u003c\/p\u003e \u003cb\u003e \u003c\/b\u003e\u003cp\u003ePart IV: Chemistry and Computer Science 18. Scientific computing 19. Virtual reality 20. Data-driven chemistry 21. Towards open molecular science\u003c\/p\u003e\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eSubject Areas: Physical chemistry [\u003ca title=\"See our other books on Physical chemistry\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Physical%20chemistry%20%5BPNR%5D%22\"\u003ePNR\u003c\/a\u003e]\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003c\/font\u003e","brand":"Elsevier","offers":[{"title":"Default Title","offer_id":46651126087960,"sku":"9780323908658","price":132.99,"currency_code":"GBP","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/products\/9780323908658_d393d03d-c58b-478d-beba-95be97eadd78.jpg?v=1694993348","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/chemistry-at-the-frontier-with-physics-and-computer-science-theory-and-computation-paperback-9780323908658","provider":"Freshly Printed Books","version":"1.0","type":"link"}