Computational Chemistry : Reviews of Current Trends, Vol. 10.
Title:
Computational Chemistry : Reviews of Current Trends, Vol. 10.
Author:
Leszczynski, Jerzy.
ISBN:
9789812773876
Personal Author:
Physical Description:
1 online resource (345 pages)
Series:
Computational Chemistry: Reviews of Current Trends ; v.10
Computational Chemistry: Reviews of Current Trends
Contents:
CONTENTS -- Preface -- 1 One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modelling of Complex Polyatomic Systems -- 1 Introduction -- 2 The formalism -- 3 Approximating the unknown components of the =8 functional -- 4 Extension - Localized excited states in condensed matter -- 5 Numerical implementation -- 6 Applications -- 7 Concluding remarks -- Appendix A Functional derivatives: Generalized Gradient Approximation -- Appendix B The exchange-correlation functional in Local Density Approximation -- Appendix C Open-shell systems -- References -- 2 Density-Functional Based Investigation of Molecular Magnets -- 1 Exchange and Spin-Orbit Coupling in Molecules -- 2 Molecular Magnets -- 3 DFT: Theoretical and Computational Framework -- 4 Predicting Magnetic Properties of Molecules and Clusters -- 5 Electronic Structure of the Fe8 Molecular Magnet -- 6 Mn12-Acetate and Its Derivatives -- 7 The Mn4 Monomer and Dimer -- 8 The Co4 Molecular Magnet -- 9 Exchange Coupling in Molecular Magnets -- 10 Summary -- References -- 3 Vibrational Spectra by Electron Impact: Theoretical Models for Intensities -- 1 Introduction -- 2 Static-exchange approximation -- 3 Discrete Momentum Representation (DMR) of the Lippmann-Schwinger equation -- 4 Electron energy loss spectrum of propane -- 5 Assessment of the DMR method -- 6 General remarks on ab initio calculations of vibrationally inelastic electron scattering -- 7 Conclusions -- References -- 4 Theoretical Description of the Kinetics of Gas-Phase Reactions Important in Atmospheric Chemistry -- 1 Introduction -- 2 The hydrogen abstraction reaction from methanol by some atoms and radicals -- 3 The H-abstraction reactions of CF3OH/CF30 systems in the atmosphere.
4 Reactions of formaldehyde and acetaldehyde with hydroxyl radicals -- 5 Reactions of vinoxy and acetonyl radicals with nitric oxide -- 6 The reactions of alkyl radicals -- 7 Reactions of amidogen radicals -- 8 Reactions of fluorine atoms -- References -- 5 Predicting and Understanding the Signs of One- and Two-Bond Spin-Spin Coupling Constants across X-H-Y Hydrogen Bonds -- 1 Introduction -- 2 Method of Calculation -- 3 Results and Discussions -- 4 Concluding Remarks -- References -- 6 Towards the Elucidation of the Activation of Cisplatin in Anticancer Treatment -- 1 The Effect of Cisplatin in the Cell -- 2 Experimental Data on Cisplatin Hydration -- 3 Quantum Chemical Calculations Related to Cisplatin Studies -- 4 The Topics of the Review -- 5 Calculations of Platinum(II) Hydration Surface -- 6 Comparison of the Hydration Energy Surfaces of Pt(II) and Pd(II) Complexes -- 7 Detailed Molecular Mechanism of the Hydration Processes of Platinum and Palladium Complexes -- 8 Changes in the Thermodynamic and Kinetic Parameters under the Effects of Solvation -- 9 Conclusions -- References -- Index -- Content Index.
Abstract:
There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied - not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species. Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies. Sample Chapter(s). Chapter 1: One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modelling of Complex Polyatomic Systems (30 KB). Contents: One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modeling of Complex Polyatomic Systems (T A Wesolowski); Density-Functional Based Investigation of Molecular Magnets (M R Pederson et al.); Vibrational Spectra by Electron Impact: Theoretical Models for Intensities (P Cársky & R Curík); Theoretical Description of the Kinetics of Gas-Phase Reactions Important in Atmospheric Chemistry (J T Jodkowski); Predicting and Understanding the Signs of One- and Two-Bond Spin-Spin Coupling Constants across X-H-Y Hydrogen Bonds (J E Del Bene & J Elguero); Towards the Elucidation of the Activation of Cisplatin in Anticancer Treatment (J V Burda et al.). Readership: Upper-level undergraduates, graduate students, academics, researchers and professionals in
computational chemistry, physics and biology.
Local Note:
Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2017. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries.
Genre:
Electronic Access:
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