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E-book

Title Handbook of computational chemistry / Jerzy Leszczynski (ed.)
Published Dordrecht ; New York : Springer Science+Business Media B.V., ©2012

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Description 1 online resource (xx, 1430 pages) : illustrations (some color)
Series Springer reference
Springer reference.
Contents Machine generated contents note: 1. From Quantum Theory to Computational Chemistry. A Brief Account of Developments -- 2. The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanics / Lucjan Piela -- 3. Remarks on Wave Function Theory and Methods / Brian Sutcliffe / R. Guy Woolley -- 4. Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists / Anna Kaczmarek-Kedziera / Dariusz Kedziera -- 5. Introduction to Response Theory / Luigi Cavallo / Heiko Jacobsen -- 6. Intermolecular Interactions / Thomas Rondo Pedersen -- 7. Molecular Dynamics Simulation: From "Ab Initio" to "Coarse Grained" / Alston J. Misquitta -- 8. Statistical Mechanics of Force-Induced Transitions of Biopolymers / Nikos L. Doltstnis / Chris Lorenz -- 9. Molecular Mechanics: Method and Applications / Sanjay Kumar -- 10. Molecular Structure and Vibrational Spectra / Valeri Poltev -- 11. Molecular Electric, Magnetic, and Optical Properties / Jon Baker
Note continued: 12. Weak Intermolecular Interactions: A Supermolecular Approach / Kenneth Ruud / Michal Jaszunski / Antonio Rizzo -- 13. Chemical Reactions; Thermochemical Calculations / Stefan Grimme / Mark Waller -- 14. Calculation of Excited States: Molecular Photophysics and Photochemistry on Display / John D. Watts -- 15. Solvent Effects in Quantum Chemistry / Juan José Serrano-Pérez / Luis Serrano-Andrés -- 16. Auxiliary Density Functional Theory: From Molecules to Nanostructures / Gerald Monard / Jean-Louis Rivail -- 17. Guide to Programs for Non-relativistic Quantum Chemistry Calculations / Andreas M. Köster / Dennis R. Salahub / Annick Goursot / Gerald Geudtner / Gamboa-Martinez / Gabriel Ulises / Roberto Flores-Moreno / Patrizia Calaminici / Victor-Daniel Dominguez-Soria -- 18. Functional Nanostructures and Nanocomposites-Numerical Modeling Approach and Experiment / Tao Zeng / Mariusz Klobukowski
Note continued: 19. Structures and Stability of Fullerenes, Metallofullerenes, and Their Derivatives / Malgorzata Makowska-Janusik / Abdel-Hadi Kassiba -- 20. Structures and Electric Properties of Semiconductor clusters / Alexey A. Popov -- 21. Structures, Energetics, and Spectroscopic Fingerprints of Water Clusters n = 2-24 / Panaghiotis Karamanis -- 22. Fundamental Structural, Electronic, and Chemical Properties of Carbon Nanostructures: Graphene, Fullerenes, Carbon Nanotubes, and Their Derivatives / Sotiris S. Xantheas / Soohaeng Yoo -- 23. Optical Properties of Quantum Dot Nano-composite Materials Studied by Solid-State Theory Calculations / Jerzy Leszczynski / Tandabany C. Dinadayalane -- 24. Modeling of Quasi-One-Dimensional Carbon Nanostructures with Density Functional Theory / Hans Ågren / Ying Fu -- 25. Variation of the Surface to Bulk Contribution to Cluster Properties / Oded Hod / Juan E. Peralta / Veronica Barone
Note continued: 34. Low-Energy Electron (LEE)-Induced DNA Damage: Theoretical Approaches to Modeling Experiment / Bernhard Sellner / Jaroslaw J. Szymczak / Matthias Ruckenbauer / Mario Barbatti / Ivana Antol / Mario Vazdar / Hans Lischka / Mirjana Eckert-Maksic -- 35.Computational Modeling of DNA and RNA Fragments / Anil Kumar / Michael D. Sevilla -- 36. Metal Interactions with Nucleobases, Base Pairs, and Oligomer Sequences; Computational Approach / Jerzy Leszczynski / Manoj K. Shukla / Jiri Sponer -- 37. Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment / Jerzy Leszczynski / Jiri [Š]poner / Jaroslav V. Burda -- 38. Quantitative Structure-Activity Relationships of Antimicrobial Compounds / Alexander Golbraikh / Alexander Tropsha / Hao Zhu / Xiang Simon Wang
Summary The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules
Analysis Chemistry
Biology -- Data processing
Nanotechnology
Theoretical and Computational Chemistry
Computer Appl. in Life Sciences
Theoretical, Mathematical and Computational Physics
mathematische natuurkunde
mathematical physics
fysica
physics
computertechnieken
computer techniques
levenswetenschappen
life sciences
computationele chemie
computational chemistry
chemie
nanotechnologie
Chemistry (General)
Chemie (algemeen)
Bibliography Includes bibliographical references and index
Notes English
Subject Chemistry -- Mathematics -- Handbooks, manuals, etc
Science des matériaux.
Chimie.
Chemistry -- Mathematics
Genre/Form handbooks.
Handbooks and manuals
Handbooks and manuals.
Guides et manuels.
Form Electronic book
Author Leszczynski, Jerzy, 1949-
ISBN 9789400707115
9400707118
940070710X
9789400707108