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Computational Chemistry and Molecular Modeling: Principles and Applications Book

Computational Chemistry and Molecular Modeling: Principles and Applications
Computational Chemistry and Molecular Modeling: Principles and Applications, , Computational Chemistry and Molecular Modeling: Principles and Applications has a rating of 4 stars
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Computational Chemistry and Molecular Modeling: Principles and Applications, , Computational Chemistry and Molecular Modeling: Principles and Applications
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  • Computational Chemistry and Molecular Modeling: Principles and Applications
  • Written by author K. I. Ramachandran
  • Published by Springer-Verlag New York, LLC, August 2008
  • 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 applicati
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Book Categories

Authors

1 Introduction 1

2 Symmetry and Point Groups 17

3 Quantum Mechanics: A Brief Introduction 37

4 Huckel Molecular Orbital Theory 53

5 Hartree-Fock Theory 93

6 Basis Sets 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 Computational Methods 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 Huckel 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 ZnCl[subscript 2] 389

Index 391


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