{"product_id":"computational-chemistry-a-practical-guide-for-applying-techniques-to-real-world-problems-hardback-9780471333685","title":"Computational Chemistry; A Practical Guide for Applying Techniques to Real World Problems (Hardback) 9780471333685","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eComputational Chemistry\u003c\/font\u003e\u003cbr\u003e\r\n\u003cfont size=\"5\"\u003eA Practical Guide for Applying Techniques to Real World Problems\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\r\n\u003cp\u003e\u003cfont size=\"4\"\u003eDavid Young (Author)\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e9780471333685, Wiley\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eHardback, published 12 April 2001\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e408 pages\u003cbr\u003e23.8 x 16.4 x 3 cm, 0.728 kg\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\u003cp align=\"justify\"\u003e\u003cem\u003e\u003cfont size=\"3\"\u003e\"...could be read cover to cover, providing...important insights...could serve as an excellent reference volume...both researchers and students would find it valuable.... I would consider it essential to have on the shelf...\" (Journal of the American Chemical Society, Vol. 123, No. 41, 2001)\u003cbr\u003e \"...offers a research guide rather than a primary text...students might find some of the material useful...explains to chemists how to use computational techniques to address real-world research problems.\" (SciTech Book News, Vol. 25, No. 4, December 2001)\u003cbr\u003e \"If you're looking for an aggregation of what's out there, and a starting point for further reading or research, then this book does a pretty good job.\" (Chemweb - Alchemist, 11 February 2002)\u003c\/font\u003e\u003c\/em\u003e\u003c\/p\u003e\r\n\r\n\u003cp align=\"justify\"\u003e\u003cstrong\u003e\u003cfont size=\"3\"\u003eWie wendet man Methoden der Computational Chemistry korrekt auf chemische Alltagsprobleme an? Dieser Band erläutert diese Thematik einprägsam, verständlich und leicht nachvollziehbar. Fortgeschrittene Algorithmen werden mit einem Minimum an mathematischem Formalismus erklärt, unterschiedliche Näherungsansätze in praxistauglicher Form miteinander verglichen. Ein Buch für den Praktiker, der sich schnell einen Überblick verschaffen will, welche Methoden für welches Problem angemessen sind.\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e\u003cp\u003ePREFACE xvii\u003c\/p\u003e \u003cp\u003eACKNOWLEDGMENTS xxi\u003c\/p\u003e \u003cp\u003eSYMBOLS USED IN THIS BOOK xxiii\u003c\/p\u003e \u003cp\u003e1. Introduction 1\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart I. BASIC TOPICS 5\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e2. Fundamental Principles 7\u003c\/p\u003e \u003cp\u003e3. Ab initio Methods 19\u003c\/p\u003e \u003cp\u003e4. Semiempirical Methods 32\u003c\/p\u003e \u003cp\u003e5. Density Functional Theory 42\u003c\/p\u003e \u003cp\u003e6. Molecular Mechanics 49\u003c\/p\u003e \u003cp\u003e7. Molecular Dynamics and Monte Carlo Simulations 60\u003c\/p\u003e \u003cp\u003e8. Predicting Molecular Geometry 67\u003c\/p\u003e \u003cp\u003e9. Constructing a Z-Matrix 73\u003c\/p\u003e \u003cp\u003e10. Using Existing Basis Sets 78\u003c\/p\u003e \u003cp\u003e11. Molecular Vibrations 92\u003c\/p\u003e \u003cp\u003e12. Population Analysis 99\u003c\/p\u003e \u003cp\u003e13. Other Chemical Properties 107\u003c\/p\u003e \u003cp\u003e14. The Importance of Symmetry 125\u003c\/p\u003e \u003cp\u003e15. Efficient Use of Computer Resources 128\u003c\/p\u003e \u003cp\u003e16. How to Conduct a Computational Research Project 135\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart II. ADVANCED TOPICS 145\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e17. Finding Transition Structures 147\u003c\/p\u003e \u003cp\u003e18. Reaction Coordinates 159\u003c\/p\u003e \u003cp\u003e19. Reaction Rates 164\u003c\/p\u003e \u003cp\u003e20. Potential Energy Surfaces 173\u003c\/p\u003e \u003cp\u003e21. Conformation Searching 179\u003c\/p\u003e \u003cp\u003e22. Fixing Self-Consistent Field Convergence Problems 193\u003c\/p\u003e \u003cp\u003e23. QM\/MM 198\u003c\/p\u003e \u003cp\u003e24. Solvation 206\u003c\/p\u003e \u003cp\u003e25. Electronic Excited States 216\u003c\/p\u003e \u003cp\u003e26. Size Consistency 223\u003c\/p\u003e \u003cp\u003e27. Spin Contamination 227\u003c\/p\u003e \u003cp\u003e28. Basis Set Customization 231\u003c\/p\u003e \u003cp\u003e29. Force Field Customization 239\u003c\/p\u003e \u003cp\u003e30. Structure-Property Relationships 243\u003c\/p\u003e \u003cp\u003e31. Computing NMR Chemical Shifts 252\u003c\/p\u003e \u003cp\u003e32. Nonlinear Optical Properties 256\u003c\/p\u003e \u003cp\u003e33. Relativistic Effects 261\u003c\/p\u003e \u003cp\u003e34. Band Structures 266\u003c\/p\u003e \u003cp\u003e35. Mesoscale Methods 273\u003c\/p\u003e \u003cp\u003e36. Synthesis Route Prediction 277\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart III. APPLICATIONS 281\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e37. The Computational Chemist's View of the Periodic Table 283\u003c\/p\u003e \u003cp\u003e38. Biomolecules 296\u003c\/p\u003e \u003cp\u003e39. Simulating Liquids 302\u003c\/p\u003e \u003cp\u003e40. Polymers 307\u003c\/p\u003e \u003cp\u003e41. Solids and Surfaces 318\u003c\/p\u003e \u003cp\u003eAppendix. Software Packages 322\u003c\/p\u003e \u003cp\u003eGLOSSARY 360\u003c\/p\u003e \u003cp\u003eBibliography 370\u003c\/p\u003e \u003cp\u003eINDEX 371\u003c\/p\u003e\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eSubject Areas: Chemistry [\u003ca title=\"See our other books on Chemistry\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Chemistry%20%5BPN%5D%22\"\u003ePN\u003c\/a\u003e]\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003c\/font\u003e","brand":"Wiley-Interscience","offers":[{"title":"Brand New","offer_id":52293378965784,"sku":"9780471333685","price":147.95,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/files\/9780471333685.jpg?v=1781639229","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/computational-chemistry-a-practical-guide-for-applying-techniques-to-real-world-problems-hardback-9780471333685","provider":"Freshly Printed Books","version":"1.0","type":"link"}