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I. Heinrich-Heine Universität Düsseldorf
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Heinrich-Heine Universität Düsseldorf
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Lagepläne
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Lagepläne (alte Version)
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Campusinformationen
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Math.-Nat.-Fak.
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Chemie
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Sonderforschungsbereich (SFB663)
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Physik
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Fachschaft Chemie
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Zentrales Chemikalienlager
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Universitätsverwaltung
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Kanzler und Verwaltung
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Studieninformationen der Verwaltung ,
auch Prüfungsordnungen
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Semestertermine ,
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Rechenzentrum der HHU
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Universitäts und Landesbibliothek Düsseldorf (ULB)
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ULB: Virtuelle Bibliothek (DVB)
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ULB: Chemie
( DVB )
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ULB: Mathematik
( DVB )
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ULB: Physik
( DVB )
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ULB: OPAC
(Online Public Access Catalog)
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ULB: Katalog
hier: Datenbanken, Zeitschriften, Dissertationen, Digibib
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ULB: E-Books
hier: Elektronische Zeitschriften, Semesterapparate
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ULB: SciFinder
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II. Universities, Departments, etc.
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Ames Laboratory , Iowa
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Caltech . California Institute of Technology, Pasadena, California. |
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Cambridge Theoretical Chemistry
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Chemical Applications of the WWW
, provided by the School of Chemistry, University of Leeds .
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Chemistry at Brown University . host to the
Chemical Physics Preprint Database .
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Chemistry at Hannover
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Chemistry at Heidelberg
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Chemistry and Biochemistry at Northern Illinois University.
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Chemistry at the University of Sheffield.
contains:
"ChemDex" index of Chemistry WWW sites
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Chemistry at UCLA . contains:
ChemPointers:WWW virtual library Chemistry
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Chemistry Department of the
University of Washington
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Chemistry Information via Internet
, provided by the US FDA/CFSAN.
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Condensed Matter Theory Group University Mainz
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Department of Physical Chemistry ,
Uni Göttingen
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Erlangen PCTC
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Institut für Theoretische Chemie
, Universität Stuttgart
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Institute of Physical and Theoretical Chemistry ,
Uni Frankfurt
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l' IRSAMC - Universite Paul Sabatier - Toulouse
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Los Alamos National Laboratory
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Max-Planck-Institut für Festkörperforschung
, Stuttgart
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Max-Planck-Institut für Metallforschung , Stuttgart
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MIT . Massachusetts Institute of Technology, Cambridge, USA.
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Nijmegen Theoretical Chemistry homepage
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Ohio Supercomputer Center .
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Physical Chemistry Institute of the
Department of Chemistry ,
ETH Zürich
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PNL . Pacific Northwestern National Laboratory, including a workshop in
Relativistic Quantum Mechanics .
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Quantum Chemistry Group, FNS-CU, Bratislava
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Ruhr-Universität Bochum
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Siegen Theoretische Chemie
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TC in Oslo
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The Hoffmann Group Home Page
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Theochem departments at German universities
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Theochem departments at universities all over the world
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Theoretische Chemie Karlsruhe
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Theoretische Chemie, HHU Düsseldorf
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University of Arkansas in Fayetteville including
Peter Pulay 's group.
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University of Minnesota Supercomputer Institute
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Utrecht University:Debye Institute:Theoretical Chemistry Group
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ZIB Berlin . Konrad-Zuse-Zentrum für Informationstechnik Berlin
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III. Journals and Preprint Servers
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ACS . American Chemical Society Journals, including
J.Phys.Chem. ,
Chemical Reviews and
JACS .
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APS . Research Journals at the American Physical Society.
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Chemport ,
a CAS/ACS collaboration. Aspires to be *the* central website for online literature search in the future, but it will not be free.
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CP . Chemical Physics, and the
Chemical Physics Preprint Database at Brown University.
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CPC . Computer Physics Communications.
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CPL . Chemical Physics Letters,
Oasis , Online Article Status Information System.
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IJQC . International Journal of Quantum Chemistry.
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Int.Rev.PC . International Reviews In Physical Chemistry.
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JCAMD . Journal of Computer Aided Molecular Design.
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JCC . Journal of Computational Chemistry.
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JCP . Journal of Chemical Physics and
JCP Preprint Service .
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JMolGraph . Journal of Molecular Graphics.
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JMolMod . Journal of Molecular Modelling.
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JMolGraph . Journal of Molecular Graphics.
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Journal Impact Factors , taken from the
Institute for Scientific Information
® (ISI ® ) .
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MolPhys . Molecular Physics.
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Nature .
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Physical Chemistry / Chemical Physics , former
Faraday Transactions . and
"Berichte der Bunsengesellschaft" (now
Bunsen Magazin ).
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Physical Review Online Archive and
PRL . Physical Review Letters.
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Rev.Comp.Chem. . Reviews in Computational Chemistry.
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SCIENCE online , by the
AAAS .
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TCA . Theoretical Chemistry Accounts.
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Theochem .
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Journal survey in Osnabrück.
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IV. Publishers
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ACS . American Chemical Society.
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AMS . American Mathematical Society.
Search AMS-Journals.
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Beilstein
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Cambridge University Press
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Cherwell Scientific Publishing
software for science and research: Mol2Mol, ModelMaker, etc.
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CRC Press
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Elsevier Science : Chem.Phys.Letters, Theochem, etc.
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MIT Press
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Oxford University Press
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Springer
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Taylor & Francis
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VCH publishing group : Verlag Chemie, including lists of its books and journals
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Wiley . UK mirror .
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V. Virtual Libraries
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1. |
Searchable Libraries Online
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CAS . Chemical Abstracts Service.
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Chemport
, a commercial but comprehensive site for literature search and online access
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Online catalog
Uni Stuttgart
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SWB . Südwestdeutscher Bibliotheksverbund.
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2.
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WWW Virtual Libraries
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Chemical Engineering
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International Union of Crystallography
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German Virtual Library - Chemie
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Harvard Dept. of MCB - Bio Library Contents
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The WWW Virtual Library overview.
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virtual library Düsseldorf
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VI. Organizations, Societies, etc.
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American Chemical Society
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American Chemical Society ; including
Chemical Abstracts Service
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American Physical Society , with links to the Phys.Rev. series of journals
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Arbeitsgemeinschaft Theoretische Chemie
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Bunsen-Gesellschaft für Physikalische Chemie
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CCC Erlangen
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CECAM - Centre Europé en de Calcul Atomique et Moléculaire
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Chemcenter
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Chemie.de The German Chemistry homepage.
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Deutsche Forschungsgemeinschaft DFG
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DPG Deutsche Physikalische Gesellschaft
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European Chemical Society
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Fachverband Chemische Physik der DPG
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GDCh . Gesellschaft Deutscher Chemiker.
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Höchstleistungsrechenzentrum Stuttgart
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IAQMS . International Academy of Quantum Molecular Science.
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KFA-ZAM Computational Services
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National Science Foundation NSF
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NATO-ASI . Advanced Study Institute.
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RHRZ . Regionales Hochschulrechenzentrum, Universität Bonn.
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The Group of Swiss Computational Chemists
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WWW-Server: D-A-CH Verbund
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VII. Jobs for Theoretical and other Chemists
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CCL Job Offers List
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chemie.de Stellenmarkt
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Job Centre European Chem. Soc.
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NetSci: Employment Resources
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VIII. Commercial companies
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Hypercube Inc. (HyperChem, etc.)
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MathSoft (MathCad)
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MSCI . Minnesota Supercomputer Center Inc., with links e.g. to
Xmol
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MSI . BIOSYM/Molecular Simulations Inc.
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NAG . Numerical Algorithms Group.
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The MathWorks, Inc. (MatLab)
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IX. Databases
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1.
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General Chemistry, Physics and Biology
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Cambridge Structural Database
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CAS . Chemical Abstracts Service.
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GAMS : Search for Software by Name
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Gaussian Basis Set Order Form
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GDCh-BMBF project "Chemiedatenbanken"
, FU Berlin.
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ICSD . Inorganic Crystal Structure Database.
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IR-Spectra-Database of over 35000 Compounds at
galactic.com .
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Netlib Repository at UTK/ORNL :
LAPACK with on-line
Users' Guide 2.0 , and similar highly useful libraries.
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PDB : Protein Data Bank of the
Brookhaven National Lab ; Alternative link
1 . More sites with
.pdb structural data are listed at the
BSM PDB data archive .
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QCPE . Quantum Chemistry Program Exchange.
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WebElements
. Table of the Elements on the WWW.
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WWW chemical structures database
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X. Program Packages and Documentations
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1.
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Ab initio program packages
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ACES II
ab initio program.
Documentation on a german server.
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ADF , the Amsterdam Density Functional Package from the
Friye Universiteit theochem group , Amsterdam.
Documentation .
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CADPAC the Cambridge Analytic Derivatives Package.
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Dalton
, a program for calculating molecular properties on
ab initio niveau.
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GAMESS
ab initio program package from
Iowa State University
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GAMESS-UK , by
Computing for Science Ltd.
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GAUSSIAN , the very popular but also very commercial
ab initio quantum chemistry package.
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HONDO by M.Dupuis.
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HyperChem
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MOLCAS , the
ab initio quantum chemistry package from the Roos group in
Lund ,Sweden.
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MOLPRO .
Ab initio Quantum Chemistry Package.
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OxMol UniChem
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PS-GVB , by Schroedinger Inc.
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Spartan , by
Wavefunction Inc. (Warren Hehre, UC Irvine)
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Turbomole
ab initio package by
R. Ahlrichs
group in Karlsruhe, Germany. Online
Documentation .
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2.
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Solid State / Materials Science
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GULP .
Julian Gale 's General Utility Lattice Program.
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CRYSTAL , by the
Theoretical and Computational Science group at
Daresbury Laboratory
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3.
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Visualization
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Babel : molecular modelling file format conversion
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CRYSTAL IMPACT - DIAMOND Home Page
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Molden
, available free at the CAOS/CAMM center in the Netherlands, or with
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MOLGEN , by the
Department of Mathematics II ,
University of Bayreuth
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RasMol Home Page
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Schakal
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Viewmol
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XMol
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4.
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Semiempirical program packages
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AMSOL the semiempirical program by Cramer, Truhlar, Lynch and Hawkins.
Documentation .
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MNDO94 semiempirical program by
W. Thiel
's group in Zürich,Switzerland;
Documentation .
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MOPAC semiempirical program. Available Documentation
1 ,
2 .
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VAMP semiempirical program by
T.Clark 's group in Erlangen, Germany.
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ZINDO , by
M.C. Zerner .
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5.
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Molecular Dynamics
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DL_POLY Molecular Dynamics Simulation Package.
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DOIT (Dynamics Of Instanton Tunneling)
, a novel algorithm for direct dynamics studies.
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Moil dynamics program with its visualization tool
moil-view .
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MOLSCAT quantum nonreactive molecular scattering code.
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Namd .
Parallel MD program of the Theoretical Biophysics Group at the Beckman Institute from the University of Illinois
at Urbana-Champaign. Also source of the
VMD visualization program.
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PMD Scalable Parallel Molecular Dynamics Simulation.
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POLYRATE and
MORATE the Polyrate/MOPAC-Interface.
Transition State Theory and Reaction Path dynamics.
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SCARECROW/gOpenMol
for visualizing dynamical calculations.
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TheRate
, Transition State Theory and Reaction Path dynamics.
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6.
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Molecular Modelling / Force Fields
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AMBER Assisted Model Building with Energy Refinement.
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CHARMM Force Field.
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Galaxy drug design software.
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HyperChem
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MacroModel
an integrated software system for modelling organic and bioorganic molecules using molecular mechanics.
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MODELLER public domain software.
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Molecular Origami , really nice and its free.
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Re_View
Molecular Display + Animations (free download).
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TINKER free molecular modelling program package.
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7. |
Programming
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Numerical Recipes
including full text book and downloadable routines!
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MPI - Message Parsing Interface
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XI. Educational Resources
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1.
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Theoretical chemistry
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Ab Initio Quantum Chemistry Tutorial
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Center for Computational Quantum Chemistry of the
University of Georgia
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Chemical Topics
, a basic introduction to computational chemistry and related areas, by Dave Young
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Computational Chemistry and Organic Synthesis , by
Hens Borkent
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Dave Cook 's homepage with online versions of quantum chemistry courses, e.g
Basic Quantum Theory ,
Huckel Theory ,
SCF and
Atom SCF .
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Global Instructional Chemistry at the
Department of Chemistry, Imperial College of Science, London .
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Practical Exercises in Quantum Chemistry , by the
Department of Chemistry of the
ETH Zürich .
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searchable bibliography part of the two books
relativistic theory of atoms and molecules , by Pekka Pyykkö
( alternative search engine )
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Theory of Atoms in Molecules , by
R.F.W.Bader
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2.
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Scientific Computing
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Fortran 90 FAQ
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Fortran 90 for the Fortran 77 programmer
: hypertext introduction to Fortran 90 by Bo Einarsson and Yurij Shokin
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The Encyclopedia of Computational Chemistry
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