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130225s1999 si ob 001 0 eng d |
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|a UAMI
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|a Computational chemistry :
|b reviews of current trends /
|c editor Jerzy Leszczynski. Vol. 4.
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|a Singapore :
|b World Scientific,
|c 1999.
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|a 1 online resource (295 pages)
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|a text
|b txt
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|a Computational Chemistry: Reviews of Current Trends ;
|v v. 4
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|a A blend of methodological and applied contributions on computational chemistry. It explores research results and the topographical features of several molecular scalar fields. A discussion of topographical concepts is followed by examples of their application to several branches of chemistry.
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|a Postgraduate Professional & Scholarly.
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|a Print version record.
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|a PREFACE; CONTENTS; Chapter 1: Topography of Atomic and Molecular Scalar Fields; 1. Preamble; 2. Introduction to Topographical Concepts.; 3. Electron Density of Atoms and Molecules.; 4. Laplacian of the Electron Density; 5. Electron Density in Momentum Space.; 6. Molecular Electrostatic Potential; 6. Concluding Remarks.; 7. Acknowledgments.; References.; Chapter 2: The Ab Initio Model Potential Method: A Common Strategy for Effective Core Potential and Embedded Cluster Calculations; 1 Introduction; 2 The AIMP method in effective core potential calculations.
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|a 2.1 Effective Core Potentials: Pseudopotentials and Model Potentials2.1.1 Common grounds; 2.1.2 Basic differences; 2.1.3 Pseudopotential methods; 2.1.4 Model potential methods; 2.2 The AIMP method; 2.3 Relativistic formulations; 2.3.1 Relativistic AIMP method based on the Wood-Boring Hamiltonian; 2.3.2 No-pair AIMP; 2.4 Atomic calculations; 2.4.1 Core AIMPs and valence basis sets; 2.4.2 Valence correlation energies; 2.4.3 d ₂!s excitations in transition metal elements; 2.4.4 Quality of the spin-orbit operators; 2.5 Molecular calculations; 2.5.1 Core size and valence basis sets characteristics.
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|a 2.5.2 Relativistic effects2.5.3 Understanding the chemical bond: Alkaline-earth dihalides; 3 The AIMP method in solid state embedded cluster calculations; 3.1 The Group-Function Theory formulaiion of the embedded cluster approach; 3.2 The AIMP approximation: representation of embedding operators; 3.3 Relazation and polarization of the environment; 3.3.1 The shell model of an ionic crystal; 3.3.2 Iterative AIMP and SM calculations: The AIMP/SM method; 3.4 Applications to the study of transition metal impurities in ionic crystals; 3.4.1 Structure of local defects; 3.4.2 Spectroscopy.
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|a 3.5 Applications to surface chemistryAcknowledgments; Appendix A: Spectral representation of an operator 30,173,174; References; Chapter 3: Continuum Models of Macromolecular Association in Aqueous Solution; 1 Introduction; 2 Basic Concepts; 2.1 Free energy formalism; 2.2 Electrostatic interactions; 2.3 Configurational averaging and relaxation; 2.4 Salt and pH effects on molecular association; 2.5 Functional groups; 2.6 Entropic contributions; 2.7 Computational methods; 3 Applications; 3.1 Protein-protein docking; 3.2 Mutations in protein-protein complexes.
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|a 3.3 FG contributions to a protein-RNA complex4 Conclusions; 5 Acknowledgments; 6 References; Chapter 4: Interactions of Nucleic Acid Bases: The Role of Solvent; 1. Reactive characteristics of nucleic acid bases; 2. Interaction between nucleic acid bases in the gas phase; 2.1 Hydrogen Bonds(H-bonds) interactions; 2.2 Stacking interactions; 3. Solvent effects on nucleic acid interactions; 4. References; Chapter 5: Recent Advances in Multireference Møller-Plesset Method; I. Introduction; II. Multireference Møller-Plesset Perturbation Theory; III. Potential Energy Curves and Excitation Energies.
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|a Includes bibliographical references and index.
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590 |
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|a eBooks on EBSCOhost
|b EBSCO eBook Subscription Academic Collection - Worldwide
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650 |
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|a Chemistry
|x Mathematics.
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650 |
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|a SCIENCE
|x Chemistry
|x General.
|2 bisacsh
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|a Chemistry
|x Mathematics.
|2 fast
|0 (OCoLC)fst00853398
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700 |
1 |
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|a Leszczynski, Jerzy,
|d 1949-
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776 |
0 |
8 |
|i Print version:
|t Computational chemistry.
|d Singapore : World Scientific, 1999
|z 9810240007
|w (OCoLC)642982231
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830 |
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0 |
|a Computational Chemistry: Reviews of Current Trends.
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856 |
4 |
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|a Askews and Holts Library Services
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|a ProQuest Ebook Central
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