2012

Practical Aspects of Computational Chemistry I

An Overview of the Last Two Decades and Current Trends

Editors:

ISBN: 978-94-007-0918-8 (Print) 978-94-007-0919-5 (Online)

Table of contents (21 chapters)

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  1. Front Matter

    Pages i-xv

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    Book Chapter

    Pages 1-31

    Models—Experiment—Computation: A History of Ideas in Structural Chemistry

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    Book Chapter

    Pages 33-68

    Many-Body Brillouin-Wigner Theories: Development and Prospects

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    Book Chapter

    Pages 69-101

    Multireference State–Specific Coupled Cluster Theory with a Complete Active Space Reference

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    Book Chapter

    Pages 103-128

    Relativistic Effects in Chemistry and a Two-Component Theory

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    Book Chapter

    Pages 129-166

    On the Electronic, Vibrational and Relativistic Contributions to the Linear and Nonlinear Optical Properties of Molecules

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    Book Chapter

    Pages 167-189

    Using Chebyshev-Filtered Subspace Iteration and Windowing Methods to Solve the Kohn-Sham Problem

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    Book Chapter

    Pages 191-207

    Electronic Structure of Solids and Surfaces with WIEN2k

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    Book Chapter

    Pages 209-254

    Model Core Potentials in the First Decade of the XXI Century

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    Book Chapter

    Pages 255-292

    Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules

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    Book Chapter

    Pages 293-317

    Relativistic Quantum Monte Carlo Method

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    Book Chapter

    Pages 319-346

    Computer Aided Nanomaterials Design – Self-assembly, Nanooptics, Molecular Electronics/Spintronics, and Fast DNA Sequencing

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    Book Chapter

    Pages 347-383

    Computational Molecular Engineering for Nanodevices and Nanosystems

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    Book Chapter

    Pages 385-413

    Theoretical Studies of Thymine–Thymine Photodimerization: Using Ground State Dynamics to Model Photoreaction

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    Book Chapter

    Pages 415-449

    Excited State Structural Analysis: TDDFT and Related Models

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    Book Chapter

    Pages 451-478

    VCD Chirality Transfer: A New Insight into the Intermolecular Interactions

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    Book Chapter

    Pages 479-496

    Non-hydrogen-Bonding Intramolecular Interactions: Important but Often Overlooked

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    Book Chapter

    Pages 497-516

    X–H…π and X–H…σ Interactions – Hydrogen Bonds with Multicenter Proton Acceptors

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    Book Chapter

    Pages 517-555

    Computational Approaches Towards Modeling Finite Molecular Assemblies: Role of Cation-π, π–π and Hydrogen Bonding Interactions

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    Book Chapter

    Pages 557-578

    Unusual Properties of Usual Molecules. Conformational Analysis of Cyclohexene, Its Derivatives and Heterocyclic Analogues

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    Book Chapter

    Pages 579-643

    Molecular Models of the Stabilization of Bivalent Metal Cations in Zeolite Catalysts

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