Modeling of Molecular Properties.

Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to larg...

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Bibliographic Details
Main Author: Comba, Peter
Format: eBook
Published: Weinheim : John Wiley & Sons, 2011.
Edition:2nd ed.
Online Access:Click for online access
Table of Contents:
  • Cover; Related Titles; Title Page; Copyright; Preface; List of Contributors; Part One: Theory and Concepts; Chapter 1: Accurate Dispersion-Corrected Density Functionals for General Chemistry Applications; 1.1 Introduction; 1.2 Theoretical Background; 1.3 Examples; 1.4 Summary and Conclusions; Acknowledgments; References; Chapter 2: Free-Energy Surfaces and Chemical Reaction Mechanisms and Kinetics; 2.1 Introduction; 2.2 Elementary Reactions; 2.3 Two Consecutive Steps; 2.4 Multiple Consecutive Steps; 2.5 Competing Reactions; 2.6 Catalysis; 2.7 Conclusions; References.
  • Chapter 3: The Art of Choosing the Right Quantum Chemical Excited-State Method for Large Molecular Systems3.1 Introduction; 3.2 Existing Excited-State Methods for Medium-Sized and Large Molecules; 3.3 Analysis of Electronic Transitions; 3.4 Calculation of Static Absorption and Fluorescence Spectra; 3.5 Dark States; 3.6 Summary and Conclusions; References; Chapter 4: Assigning and Understanding NMR Shifts of Paramagnetic Metal Complexes; 4.1 The Aim and Scope of the Chapter; 4.2 Basic Theory of Paramagnetic NMR; 4.3 Signal Assignments; 4.4 Case Studies; References.
  • Chapter 5: Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches5.1 Charge Migration Processes; 5.2 Interatomic Coulombic Decay in Noble Gas Clusters; References; Chapter 6: Natural Bond Orbitals and Lewis-Like Structures of Copper Blue Proteins; 6.1 Introduction: Localized Bonding Concepts in Copper Chemistry; 6.2 Localized Bonds and Molecular Geometries in Polyatomic Cu Complexes; 6.3 Copper Blue Proteins and Localized Bonds; 6.4 Summary; References; Chapter 7: Predictive Modeling of Molecular Properties: Can We Go Beyond Interpretation?; 7.1 Introduction.
  • 7.2 Models and Modeling7.3 Parameterized Classical and Quantum Mechanical Theories; 7.4 Predictive Energies and Structures; 7.5 Other Gas-Phase Properties; 7.6 Solvent Effects: The Major Problem; 7.7 Reaction Selectivity; 7.8 Biological and Pharmaceutical Modeling; 7.9 Conclusions; Acknowledgments; References; Chapter 8: Interpretation and Prediction of Properties of Transition Metal Coordination Compounds; 8.1 Introduction; 8.2 Molecular Structure Optimization; 8.3 Correlation of Molecular Structures and Properties; 8.4 Computation of Molecular Properties.
  • 8.5 A Case Study: Electronic and Magnetic Properties of Cyano-Bridged Homodinuclear Copper(II) Complexes8.6 Conclusions; Acknowledgments; References; Chapter 9: How to Realize the Full Potential of DFT: Build a Force Field Out of It; 9.1 Introduction; 9.2 Spin-Crossover in Fe(II) Complexes; 9.3 Ligand Field Molecular Mechanics; 9.4 Molecular Discovery for New SCO Complexes; 9.5 Dynamic Behavior of SCO Complexes; 9.6 Light-Induced Excited Spin-State Trapping; 9.7 Summary and Future Prospects; References; Part two: Applications in Homogeneous Catalysis.