Theory and applications of computational chemistry : the first forty years /

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...

Descripción completa

Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Dykstra, Clifford E.
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam ; Boston : Elsevier, 2005.
Edición:1st ed.
Temas:
Chemistry > Data processing.
Chemistry > history
Electronic Data Processing > history
Cheminformatics
Computers > history
Chimio-informatique.
SCIENCE > Chemistry > Clinical.
Chemistry > Data processing
Theoretische chemie.
Kwantumchemie.
Computational chemistry.
Dynamica.
Chemische binding.
Ab initio berekeningen.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 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 �Ohrn, 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 �C�arsky, Ji�r�i Pittner, Ivan Huba�c
  • 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 / Bj�orn 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 / Zden�ek 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 Andr�e
  • 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. K�oster, 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.

Ejemplares similares