Theory and applications of computational chemistry
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 Fi...
Gardado en:
| Auteurs principaux: | , , |
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| Formato: | Livre numérique |
| Idioma: | Anglais |
| Publicado: |
San Diego, CA :
Elsevier Science
2005.
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| Sujets: | |
| Acceso en liña: | Accès Université d'Orléans et IFPM Accès INSA CVL |
| Nota: |
Titre provenant de l'écran titre Numérisation de l'édition de Amsterdam : Elsevier Science & Technology Books, 2005 Pagination : 1308 p. Cyberlibris (ScholarVox) corpus Sciences de l'ingénieur Cyberlibris (ScholarVox) corpus Sciences de l'ingénieur Type of computer file: Fichier PDF |
| Autres localisations: | Voir dans le Sudoc |
Table des matières:
- 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 Cársky, 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 (H O) / 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