Computational Chemistry and Molecular Modeling~tqw~ darksiderg torrent download

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                Computational Chemistry and Molecular Modeling

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                              General Information

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Type.................: Ebook

Part Size............: 5,417,498 bytes









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Posted by............: ~tqw~



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                                 Release Notes

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The gap between introductory level textbooks and highly specialized monographs 

is filled by this modern textbook. It provides in one comprehensive volume the 

in-depth theoretical background for molecular modeling and detailed descriptions 

of the applications in chemistry and related fields like drug design, molecular 

sciences, biomedical, polymer and materials engineering. Special chapters on 

basic mathematics and the use of respective software tools are included. 

Numerous numerical examples, exercises and explanatory illustrations as well as 

a web site with application tools (http://www.amrita.edu/cen/ccmm) support the 

students and lecturers.

Written for:



Graduate and postgraduate students in chemistry; students in biochemistry, 

molecular sciences or engineering attending courses in computational chemistry; 

researcher in biomedical and life sciences entering this field as newcomer

Keywords:



    * Computational Chemistry and Molecular Modeling

    * Molecular Mechanics

    * Quantum Mechanical Modeling

    * Reduced Density Matrix



Table Of Contents



1 Introduction 1

2 Symmetry and Point Groups 17

3 Quantum Mechanics: A Brief Introduction 37

4 Hückel Molecular Orbital Theory 53

5 Hartree-Fock Theory 93

6 BasisSets 115

7 Semiempirical Methods 139

8 The Ab Initio Method 155

9 Density Functional Theory 171

10 Reduced Density Matrix 195

11 Molecular Mechanics 205

12 The Modeling of Molecules Through ComputationalMethods 229

13 High Performance Computing 275

14 Research in Computational Chemistry and Molecular Modeling 297

15 Basic Mathematics for Computational Chemistry 311

A Operators 343

B Hückel MO Heteroatom Parameters 347

C Using Microsoft Excel to Balance Chemical Equations 349

D Simultaneous Spectrophotometric Analysis 357

E Bond Enthalpy of Hydrocarbons 361

F Graphing Chemical Analysis Data 363

G Titration Data Plotting 375

H Curve Fitting in Chemistry 383

I The Solvation of Potassium Fluoride 387

J Partial Molal Volume of ZnCl2 389

Index 391



Product Details



    * ISBN: 3540773029

    * ISBN-13: 9783540773023

    * Format: Hardcover, 397pp

    * Publisher: Springer-Verlag New York, LLC

    * Pub. Date: July 28, 2008



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