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Computational Chemistry

Computational Chemistry

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Published by Nisha Sharmila

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Published by: Nisha Sharmila on Mar 01, 2013
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Theory and Applications of Computational Chemistry
The First Forty Years
Elsevier, 2005
Edited by: Clifford E. Dykstra, Gernot Frenking, Kwang S. Kim and Gustavo E. Scuseria
 ISBN: 978-0-444-51719-7
Chapter 1 - Computing technologies, theories, and algorithms. The making of 40years and more of theoretical and computational chemistry
, Pages 1-7
Chapter 2 - Dynamical, time-dependent view of molecular theory
, Pages 9-40,Yngve Öhrn and Erik Deumens
Chapter 3 - Computation of non-covalent binding affinities
, Pages 41-46, J. AndrewMcCammon
Chapter 4 - Electrodynamics in computational chemistry
, Pages 47-65, Linlin Zhao,Shengli Zou, Encai Hao and George C. Schatz
Chapter 5 - Variational transition state theory
, Pages 67-87, Bruce C. Garrett andDonald G. Truhlar 
Chapter 6 - Computational chemistry: Attempting to simulate large moleculasystems
, Pages 89-114, Enrico Clementi
Chapter 7 - The beginnings of coupled-cluster theory: An eyewitness account
,Pages 115-147, Josef Paldus
Chapter 8 - Controlling quantum phenomena with photonic reagents
, Pages 149-163, Herschel Rabitz
Chapter 9 - First-principles calculations of anharmonic vibrational spectroscopy of large molecules
, Pages 165-194, R.B. Gerber, G.M. Chaban, B. Brauer and Y. Miller 
Chapter 10 - Finding minima, transition states, and following reaction pathways onab initio potential energy surfaces
, Pages 195-249, Hrant P. Hratchian and H.Bernhard Schlegel
Chapter 11 - Progress in the quantum description of vibrational motion of polyatomic molecules
, Pages 251-267, Joel M. Bowman, Stuart Carter and Nicholas C.Handy
by kmno4
Chapter 12 - Toward accurate computations in photobiology
, Pages 269-289, Adalgisa Sinicropi and Massimo Olivucci
Chapter 13 - The nature of the chemical bond in the light of an energydecomposition analysis
, Pages 291-372, Matthias Lein and Gernot Frenking
Chapter 14 - Superoperator many-body theory of molecular currents: Non-equilibrium Green functions in real time
, Pages 373-396, Upendra Harbola and ShaulMukamel
Chapter 15 - Role of computational chemistry in the theory of unimolecular reaction rates
, Pages 397-423, William L. Hase and Reinhard Schinke
Chapter 16 - Molecular dynamics: An account of its evolution
, Pages 425-441,Raymond Kapral and Giovanni Ciccotti
Chapter 17 - Equations of motion methods for computing electron affinities andionization potentials
, Pages 443-464, Jack Simons
Chapter 18 - Multireference coupled cluster method based on the Brillouin-Wigner perturbation theory
, Pages 465-481, Petr 
ársky, Ji
í Pittner and Ivan Huba
Chapter 19 - Electronic structure: The momentum perspective
, Pages 483-505, AjitJ. Thakkar 
Chapter 20 - Recent advances in ab initio, density functional theory, andrelativistic electronic structure theory
, Pages 507-557, Haruyuki Nakano, TakahitoNakajima, Takao Tsuneda and Kimihiko Hirao
Chapter 21 - Semiempirical quantum-chemical methods in computationalchemistry
, Pages 559-580, Walter Thiel
Chapter 22 - Size-consistent state-specific multi-reference methods: A survey of some recent developments
, Pages 581-633, Dola Pahari, Sudip Chattopadhyay,Sanghamitra Das, Debashis Mukherjee and Uttam Sinha Mahapatra
Chapter 23 - The valence bond diagram approach: A paradigm for chemicalreactivity
, Pages 635-668, Sason Shaik and Philippe C. Hiberty
Chapter 24 - Progress in the development of exchange-correlation functionals
,Pages 669-724, Gustavo E. Scuseria and Viktor N. Staroverov
Chapter 25 - Multiconfigurational quantum chemistry
, Pages 725-764, Björn O. Roos
Chapter 26 - Concepts of perturbation, orbital interaction, orbital mixing andorbital occupation
, Pages 765-784, Myung-Hwan Whangbo
Chapter 27 - G2, G3 and associated quantum chemical models for accuratetheoretical thermochemistry
, Pages 785-812, Krishnan Raghavachari and Larry A.Curtiss
Chapter 28 - Factors that affect conductance at the molecular level
, Pages 813-830,Jr., Charles W. Bauschlicher and Alessandra Ricca
Chapter 29 - The CH···O hydrogen bond: A historical account
, Pages 831-857, SteveScheiner 
by kmno4
Chapter 30 - Ab initio and DFT calculations on the Cope rearrangement, a reactionwith a chameleonic transition state
, Pages 859-873, Weston Thatcher Borden
Chapter 31 - High-temperature quantum chemical molecular dynamics simulationsof carbon nanostructure self-assembly processes
, Pages 875-889, Stephan Irle,Guishan Zheng, Marcus Elstner and Keiji Morokuma
Chapter 32 - Computational chemistry of isomeric fullerenes and endofullerenes
,Pages 891-917, Zden
k Slanina and Shigeru Nagase
Chapter 33 - On the importance of many-body forces in clusters and condensedphase
, Pages 919-962, Krzysztof Szalewicz, Robert Bukowski and Bogumi
Chapter 34 - Clusters to functional molecules, nanomaterials, and molecular devices: Theoretical exploration
, Pages 963-993, Kwang S. Kim, P. Tarakeshwar andHan Myoung Lee
Chapter 35 - Monte Carlo simulations of the finite temperature properties of (HO)
,Pages 995-1009, R.A. Christie and K.D. Jordan
Chapter 36 - Computational quantum chemistry on polymer chains: Aspects of thelast half century
, Pages 1011-1045, Jean-Marie André
Chapter 37 - Forty years of ab initio calculations on intermolecular forces
, Pages1047-1077, Paul E.S. Wormer and Ad van der Avoird
Chapter 38 - Applied density functional theory and the deMon codes
1964–2004,Pages 1079-1097, D.R. Salahub, A. Goursot, J. Weber, A.M. Köster and A. Vela
Chapter 39 - SAC-CI method applied to molecular spectroscopy
, Pages 1099-1141,M. Ehara, J. Hasegawa and H. Nakatsuji
Chapter 40 - Forty years of Fenske-Hall molecular orbital theory
, Pages 1143-1165,Charles Edwin Webster and Michael B. Hall
Chapter 41 - Advances in electronic structure theory: GAMESS a decade later 
,Pages 1167-1189, Mark S. Gordon and Michael W. Schmidt
Chapter 42 - How and why coupled-cluster theory became the pre-eminent methodin an ab into quantum chemistry
, Pages 1191-1221, Rodney J. Bartlett
Biographical sketches of contributors
, Pages 1223-1266
, Pages 1267-1308
by kmno4