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Theory and applications of computational chemistry
1 online resource (xxvii, 1308 pages) : illustrations (some color)
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field.
Computing technologies, theories, and algorithms : the making of 40 years and more of theoretical and computational chemistry / Clifford E. Dykstra, Gernot Frenking, Kwang S. Kim, Gustavo E. Scuseria -- Dynamical, time-dependent view of molecular theory / Yngve Öhrn, Erik Deumens -- Computation of non-covalent binding affinities / J. Andrew McCammon -- Electrodynamics in computational chemistry / Linlin Zhao, Shengli Zou, Encai Hao, George C. Schatz -- Variational transition state theory / Bruce C. Garrett, Donald G. Truhlar -- Computational chemistry : attempting to simulate large molecular systems / Enrico Clementi -- The beginnings of coupled-cluster theory : an eyewitness account / Josef Paldus -- Controlling quantum phenomena with photonic reagents / Herschel Rabitz -- First-principles calculations of anharmonic vibrational spectroscopy of large molecules / R.B. Gerber, G.M. Chaban, B. Brauer, Y. Miller -- Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces / Hrant P. Hratchian, H. Bernhard Schlegel -- Progress in the quantum description of vibrational motion of polyatomic molecules / Joel M. Bowman, Stuart Carter, Nicholas C. Handy -- Toward accurate computations in photobiology / Adalgisa Sinicropi, Massimo Olivucci -- The nature of the chemical bond in the light of an energy decomposition analysis / Matthias Lein, Gernot Frenking -- Superoperator many-body theory of molecular currents : non-equilibrium Green functions in real time / Upendra Harbola, Shaul Mukamel -- Role of computational chemistry in the theory of unimolecular reaction rates / William L. Hase, Reinhard Schinke -- Molecular dynamics : an account of its evolution / Raymond Kapral, Giovanni Ciccotti -- Equations of motion methods for computing electron affinities and ionization potentials / Jack Simons -- Multireference coupled cluster method based on the Brillouin-Wigner perturbation theory / Petr Čársky, Jiří Pittner, Ivan Hubač -- Electronic structure : the momentum perspective / Ajit J. Thakkar -- Recent advances in ab initio, density functional theory, and relativistic electronic structure theory / Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, Kimihiko Hirao -- Semiempirical quantum-chemical methods in computational chemistry / Walter Thiel -- Size-consistent state-specific multi-reference methods : a survey of some recent developments 1 / Dola Pahari, Sudip Chattopadhyay, Sanghamitra Das, Debashis Mukherjee, Uttam Sinha Mahapatra -- The valence bond diagram approach : a paradigm for chemical reactivity / Sason Shaik, Philippe C. Hiberty -- Progress in the development of exchange-correlation functionals / Gustavo E. Scuseria, Viktor N. Staroverov -- Multiconfigurational quantum chemistry / Björn O. Roos -- Concepts of perturbation, orbital interaction, orbital mixing and orbital occupation / Myung-Hwan Whangbo -- G2, G3 and associated quantum chemical models for accurate theoretical thermochemistry / Krishnan Raghavachari, Larry A. Curtiss -- Factors that affect conductance at the molecular level / Charles W. Bauschlicher Jr., Alessandra Ricca -- The CH---O hydrogen bond : a historical account / Steve Scheiner -- Ab initio and DFT calculations on the Cope rearrangement, a reaction with a chameleonic transition state / Weston Thatcher Borden -- High-temperature quantum chemical molecular dynamics simulations of carbon nanostructure self-assembly processes / Stephan Irle, Guishan Zheng, Marcus Elstner, Keiji Morokuma -- Computational chemistry of isomeric fullerenes and endofullerenes / Zdeněk Slanina, Shigeru Nagase -- On the importance of many-body forces in clusters and condensed phase / Krzysztof Szalewicz, Robert Bukowski, Bogumil Jeziorski -- Clusters to functional molecules, nanomaterials, and molecular devices : theoretical exploration / Kwang S. Kim, P. Tarakeshwar, Han Myoung Lee -- Monte Carlo simulations of the finite temperature properties of (H₂O)₆ / R.A. Christie, K.D. Jordan -- Computational quantum chemistry on polymer chains : aspects of the last half century / Jean-Marie André -- Forty years of ab initio calculations on intermolecular forces / Paul E.S. Wormer, Ad van der Avoird -- Applied density functional theory and the deMon codes 1964-2004 / D.R. Salahub, A. Goursot, J. Weber, A.M. Köster, A. Vela -- SAC-CI method applied to molecular spectroscopy / M. Ehara, J. Hasegawa, H. Nakatsuji -- Forty years of Fenske-Hall molecular orbital theory / Charles Edwin Webster, Michael B. Hall -- Advances in electronic structure theory : GAMESS a decade later / Mark S. Gordon, Michael W. Schmidt -- How and why coupled-cluster theory became the pre-eminent method in an ab into quantum chemistry / Rodney J. Bartlett.
editors, Clifford E. Dykstra [and others].
Includes bibliographical references and index.
106396:106428 Elsevier Science & Technology