Annual Reports in Computational Chemistry: Annual Reports in Computational Chemistry, cartea 3
Editat de David Spellmeyer, Ralph A. Wheeleren Limba Engleză Hardback – 20 noi 2007
* Broad coverage of computational chemistry and up-to-date information* Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings* Each chapter reviews the most recent literature on a specific topic of interest to computational chemists
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Specificații
ISBN-13: 9780444530882
ISBN-10: 0444530886
Pagini: 254
Dimensiuni: 165 x 240 x 16 mm
Greutate: 0.54 kg
Ediția:New.
Editura: ELSEVIER SCIENCE
Seria Annual Reports in Computational Chemistry
ISBN-10: 0444530886
Pagini: 254
Dimensiuni: 165 x 240 x 16 mm
Greutate: 0.54 kg
Ediția:New.
Editura: ELSEVIER SCIENCE
Seria Annual Reports in Computational Chemistry
Public țintă
Researchers and students interested in computational chemistryCuprins
Simulation MethodologiesChapter 1 Molecular Simulations of pH-Mediated Biological Processes Chapter 2 Extending Atomistic Time Scale Simulations by Optimization of the ActionChapter 3 Fishing for Functional Motions with Elastic Network ModelsChapter 4 Alchemical Free Energy Calculations: Ready for Prime Time?Biological and Biophysical Chapter 5 Linear Quantitative Structure-Activity Relationships for the Interaction of Small Molecules with Human Cytochrome P450 IsoenzymesChemical Education Chapter 6 Observations on Crystallographic EducationChapter 7 Achieving a Holistic Web in the Chemistry CurriculumMaterials and PolymersChapter 8 The Role of Long-time Correlation in Dissipative Adsorbate Dynamics on Metal SurfacesQuantum ChemistryChapter 9 An Active Database Approach to Complete Rotational-Vibrational Spectra of Small MoleculesChapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular InteractionsChapter 11 Gaussian Basis Sets Exhibiting Systematic Convergence to the Complete Basis Set LimitEmerging TechnologiesChapter 12 Principles of G-Protein Coupled Receptor Modeling for Drug Discovery