Computational chemistry :: reviews of current trends /
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.
Gespeichert in:
| Weitere Verfasser: | |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Singapore :
World Scientific,
1999.
|
| Schriftenreihe: | Computational Chemistry: Reviews of Current Trends.
|
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Zusammenfassung: | 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. |
| Beschreibung: | 1 online resource (295 pages) |
| Zielpublikum: | Postgraduate Professional & Scholarly. |
| Bibliographie: | Includes bibliographical references and index. |
| ISBN: | 9789812815156 9812815155 |
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| 490 | 1 | |a Computational Chemistry: Reviews of Current Trends ; |v v. 4 | |
| 520 | |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. | ||
| 521 | |a Postgraduate Professional & Scholarly. | ||
| 588 | 0 | |a Print version record. | |
| 505 | 0 | |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. | |
| 505 | 8 | |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. | |
| 505 | 8 | |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. | |
| 505 | 8 | |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. | |
| 505 | 8 | |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. | |
| 504 | |a Includes bibliographical references and index. | ||
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| contents | 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. 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. 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. 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. 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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| id | ZDB-4-EBA-ocn828423924 |
| illustrated | Not Illustrated |
| indexdate | 2024-11-27T13:25:11Z |
| institution | BVB |
| isbn | 9789812815156 9812815155 |
| language | English |
| oclc_num | 828423924 |
| open_access_boolean | |
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| owner_facet | MAIN DE-863 DE-BY-FWS |
| physical | 1 online resource (295 pages) |
| psigel | ZDB-4-EBA |
| publishDate | 1999 |
| publishDateSearch | 1999 |
| publishDateSort | 1999 |
| publisher | World Scientific, |
| record_format | marc |
| series | Computational Chemistry: Reviews of Current Trends. |
| series2 | Computational Chemistry: Reviews of Current Trends ; |
| spelling | Computational chemistry : reviews of current trends / editor Jerzy Leszczynski. Vol. 4. Singapore : World Scientific, 1999. 1 online resource (295 pages) text txt rdacontent computer c rdamedia online resource cr rdacarrier Computational Chemistry: Reviews of Current Trends ; v. 4 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. Postgraduate Professional & Scholarly. Print version record. 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. 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. 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. 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. 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. Includes bibliographical references and index. Chemistry Mathematics. http://id.loc.gov/authorities/subjects/sh2005000963 SCIENCE Chemistry General. bisacsh Chemistry Mathematics fast Leszczynski, Jerzy, 1949- https://id.oclc.org/worldcat/entity/E39PCjHkVPdpx8jdpTmDbgkcmq http://id.loc.gov/authorities/names/n95108065 Print version: Computational chemistry. Singapore : World Scientific, 1999 9810240007 (OCoLC)642982231 Computational Chemistry: Reviews of Current Trends. FWS01 ZDB-4-EBA FWS_PDA_EBA https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=532662 Volltext |
| spellingShingle | Computational chemistry : reviews of current trends / Computational Chemistry: Reviews of Current Trends. 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. 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. 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. 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. 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. Chemistry Mathematics. http://id.loc.gov/authorities/subjects/sh2005000963 SCIENCE Chemistry General. bisacsh Chemistry Mathematics fast |
| subject_GND | http://id.loc.gov/authorities/subjects/sh2005000963 |
| title | Computational chemistry : reviews of current trends / |
| title_auth | Computational chemistry : reviews of current trends / |
| title_exact_search | Computational chemistry : reviews of current trends / |
| title_full | Computational chemistry : reviews of current trends / editor Jerzy Leszczynski. Vol. 4. |
| title_fullStr | Computational chemistry : reviews of current trends / editor Jerzy Leszczynski. Vol. 4. |
| title_full_unstemmed | Computational chemistry : reviews of current trends / editor Jerzy Leszczynski. Vol. 4. |
| title_short | Computational chemistry : |
| title_sort | computational chemistry reviews of current trends |
| title_sub | reviews of current trends / |
| topic | Chemistry Mathematics. http://id.loc.gov/authorities/subjects/sh2005000963 SCIENCE Chemistry General. bisacsh Chemistry Mathematics fast |
| topic_facet | Chemistry Mathematics. SCIENCE Chemistry General. Chemistry Mathematics |
| url | https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=532662 |
| work_keys_str_mv | AT leszczynskijerzy computationalchemistryreviewsofcurrenttrends |