The Quantum Theory of Atoms in Molecules From Solid State to DNA and Drug Design
by Matta, Ché rif F.; Boyd, Russell J.; Becke, Axel-
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Summary
Author Biography
Russell Boyd graduated from the University of British Columbia in chemistry in 1967, receiving his PhD in theoretical chemistry from McGill University in 1971. He subsequently went to Oxford University, UK, as a postdoctoral fellow, before returning to British Columbia with a Killam Postdoctoral Fellowship at the Department of Chemistry from 1973 to 1975. He then joined Dalhousie University, Halifax, where he has held the Chair of Chemistry since 1992 and became McLeod Chair in 2001. Professor Boyd has published about 200 papers in computational and theoretical chemistry. His current interests include the effects of radiation on DNA and proteins, the mechanism by which a leading anti-tumor drug cleaves DNA, and the design of catalysts.
Table of Contents
| Foreword | |
| Preface | |
| List of Abbreviations | |
| Appearing in this Volume | |
| List of Contributors | |
| An Introduction to the Quantum Theory of Atoms in Molecules | |
| Introduction | |
| The Topology of the Electron Density | |
| The Topology of the Electron Density Dictates the Form of Atoms in Molecules | |
| The Bond and Virial Paths, and the Molecular and Virial Graphs | |
| The Atomic Partitioning of Molecular Properties | |
| The Nodal Surface in the Laplacian as the Reactive Surface of a Molecule | |
| Bond Properties | |
| Atomic Properties | |
| "Practical" Uses and Utility of QTAIM Bond and Atomic Properties | |
| Steps of a Typical QTAIM Calculation | |
| References | |
| Advances in Theory | |
| The Lagrangian Approach to Chemistry | |
| Introduction | |
| The Lagrangian Approach | |
| The Action Principle in Quantum Mechanics | |
| From Schr??dinger to Schwinger | |
| Molecular Structure and Structural Stability | |
| Reections and the Future | |
| References | |
| Atomic Response Properties | |
| Introduction | |
| Apparent Origin-dependence of Some Atomic Response Properties | |
| Bond Contributions to "Null" Molecular Properties | |
| Bond Contributions to Atomic Charges in Neutral Molecules | |
| Atomic Contributions to Electric Dipole Moments of Neutral Molecules | |
| Atomic Contributions to Electric Polarizabilities | |
| Atomic Contributions to Vibrational Infrared Absorption Intensities | |
| Atomic Nuclear Virial Energies | |
| Atomic Contributions to Induced Electronic Magnetic Dipole Moments | |
| Atomic Contributions to Magnetizabilities of Closed-Shell Molecules | |
| References | |
| QTAIM Analysis of Raman Scattering Intensities: Insights into the Relationship Between Molecular Structure and Electronic Charge Flow | |
| Introduction | |
| Background to the Problem | |
| Methodology | |
| Speci.c Examples of the Use of AIM2000 Software to Analyze Raman Intensities | |
| Patterns in I? That Are Discovered Through QTAIM | |
| Patterns in qa/qr CH That Apply Across Di.erent Structures, Conformations, Molecular Types: What is Transferable? | |
| What Can We Deduce From Simple Inspection of delta;alpha;/delta;r CH and delta;alpha;/delta;r CC From Gaussian? | |
| Conclusion | |
| References | |
| Topological Atom-Atom Partitioning of Molecular Exchange Energy and its Multipolar Convergence | |
| Introduction | |
| Theoretical Background | |
| Details of Calculations | |
| Results and Discussion | |
| Conclusion | |
| References | |
| The ELF Topological Analysis Contribution to Conceptual Chemistry and Phenomenological Models | |
| Introduction | |
| Why ELF and What is ELF? | |
| Concepts from the ELF Topology | |
| VSEPR Electron Domains and the Volume of E | |
| Table of Contents provided by Publisher. All Rights Reserved. |
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