Handbook of Computational Chemistry [electronic resource] /
Leszczynski, Jerzy.editor.
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.
Bibliographic Level Mode of Issuance: Monograph
Includes bibliographical references and index.
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.
Volume 1: 1. From quantum theory to computational chemistry: a brief account of development / Lucjan Piela -- 2. The position of the clamped nuclei electronic Hamiltonian in quantum mechanics / Brian Sutcliffe, R. Guy Woolley -- 3. Remarks on wave function theory and methods / Dariusz Kędziera, Anna Kaczmarek-Kędziera -- 4. Directions for use of density functional theory: a short instruction manual for chemists / Heiko Jacobsen, Luigi Cavallo -- 5. Introduction to response theory / Thomas Bondo Pedersen -- 6. Intermolecular interactions / Alston J. Misquitta -- 7. Molecular dynamics simulation: from "ab initio" to "coarse grained" / Chris Lorenz, Nikos L. Doltsinis -- 8. Statistical mechanics of force-induced transitions of biopolymers / Sanjay Kumar -- 9. Molecular mechanics: methods and applications / Valeri Poltev -- 10. Molecular structure and vibrational spectra / Jon Baker -- 11. Molecular electric, magnetic, and optical properties / Michał Jaszuński, Antonio Rizzo, Kenneth Ruud -- 12. Weak intermolecular interactions: a supermolecular approach / Mark Waller, Stefan Grimme -- 13. Chemical reactions: thermochemical calculations / John D. Watts -- 14. Calculation of excited states: molecular photophysics and photochemistry on display / Luis Serrano-Andrés, Juan José Serrano-Pérez -- 15. Solvent effects in quantum chemistry / Gerald Monard, Jean-Louis Rivail -- 16. Auxiliary density functional theory: from molecules to nanostructures / Patrizia Calaminci, Victor-Daniel Domínguez-Soria, Roberto Flores-Moreno, Gabriel Ulises Gamboa-Martínez, Gerald Geudtner, Annick Goursot, Dennis R. Salahub, Andreas M. Köster -- 17. Guide to programs for non-relativistic quantum chemistry calculations / Tao Zeng, Mariusz Klobukowski -- Volume 2: 18. Functional nanostructures and nanocomposites-numerical modeling approach and experiment / Malgorzata Makowska-Janusik, Abdel-Hadi Kassiba -- 19. Structures and stability of fullerenes, metallofullerenes, and their derivatives / Alexey A. Popov -- 20. Structures and electric properties of semiconductor clusters / Panaghiotis Karamanis -- 21. Structures, energetics, and spectroscopic fingerprints of water clusters n=2-24 / Soohaeng Yoo, Sotiris S. Xantheas -- 22. Fundamental structural, electronic, and chemical properties of carbon nanostructures: graphene, fullernes, carbon nanotubes, and their derivatives / Tandabany C. Dinadayalane, Jerzy Leszczynski -- 23. Optical properties of quantum dot naon-composite materials studied by solid-state theory calculations / Ying Fu, Hans Ågren -- 24. Modeling of quasi-one-dimensional carbon nanostructures with density functional theory / Veronica Barone, Oded Hod, Juan E. Peralta -- 25. Variation of the surface to bulk contribution to cluster properties / Antonis N. Andriotis, Zacharias G. Fthenakis, Madhu Menon -- 26. Theoretical studies of structural and electronic properties of clusters / Michael Springborg -- 27. Modeling of nanostructures / Hande Toffoli, Sakir Erkoç, Daniele Toffoli -- Volume 3: 28. Quantum cluster theory for the polarizable continuum model (PCM) / Robertao Cammi, Jacopo Tomasi -- 29. Spin-orbit coupling in enzymatic reactions and the role of spin in Biochemistry / B.F. Minaev, V.O. Minaeva, Hans Ågreb -- 30. Protein modeling / G. Náray-Szabó, A. Perczel, A. Láng -- 31. Applications of computational methods to simulations of proteins dynamics / Wieslaw Nowak -- 32. Molecular dynamics and advanced sampling simulations of nucleic acids / Jeremy Curuksu, Srinivasaraghavan Kannan, Martin Zacharias -- 33. Model systems for dynamics of [pi]-conjugated biomolecules in excited states / Mario Barbatti, Matthias Ruckenbauer, Jaroslaw J. Szymczak, Bernhard Sellner, Mario Vazdar, Ivana Antol, Mirjana Eckert-Maksić, Hans Lischka -- 34. Low-energy electron (LEE)-induced DNA damage: theoretical approaches to modeling experiment / Anil Kumar, Michael D. Sevilla -- 35. Computational modeling of DNA and RNA fragments / Jiří Šponer, Manoj K. Shukla, Jerzy Leszczynski -- 36. Metal interactions with nucleobases, base pairs, and oligomer sequences; computational approach / Jaroslav V. Burda, Jiří Šponer, Jerzy Leszczynski -- 37. Predictive QSAR modeling: methods and applications in drug discovery and chemical risk assessment / Alexander Golbraikh, Xiang Simon Wang, Hao Zhu, Alexander Tropsha -- 38. Quantitative structure-activity relationships of antimicrobial compounds / F.P. Maguna, N.B. Okulik, Eduardo A. Castro -- 39. Ab initio investigation of photochemical reaction mechanisms: from isolated molecules to complex environments / Igor Schapiro, Patrick Zakhia El-khoury, Massimo Olivucci.
Chemistry