Home Pages of other Universities, Departments, etc.

Journals and Preprint Servers

• Journal of Computational Chemistry.
• Journal of Chemical Physics and JCP Preprint Service.
• American Chemical Society Journals including J.Phys.Chem. A, Chemical Reviews and JACS.
• Chemical Physics Letters, Oasis, Online Article Status Information System.
• Chemical Physics, and the Chemical Physics Preprint Database at Brown University.
• Journal of Molecular Modeling.
• Journal of Molecular Graphics and Modelling.
• Journal of Computer Aided Molecular Desing.
• International Journal of Quantum Chemistry.
• Theoretical Chemistry Accounts.
• Theochem.
• Computer Physics Communications.
• Electronic Journal of Theoretical Chemistry.
• International Reviews In Physical Chemistry.
• Molecular Physics.
• Physical Reviews and Physical Review Letters.
• Physical Chemistry / Chemical Physics, former Faraday Transactions. and ''Berichte der Bunsengesellschaft'' (now Bunsen Magazin).
• Journal of Chemical Education and its online version.
• IoP journals by the Institute of Physics, including J. Phys. B
• Physicsweb: Physics news, jobs and resources.
• E-print archives by Paul Ginsparg, covering almost all of Physics.
• Chemport, a CAS/ACS collaboration aspires to be *the* central website for online literaturesearch in the future, but it will not be free.
• Network Science, including a medium-size list of web resources.
• SCIENCE online, by the AAAS.
• Nature.

Home Pages of Publishers

• Wiley European mirror site of the US server.
• Wiley-VCH: including lists of its books and journals.
• Elsevier Science: Chem.Phys.Letters, Theochem, etc.
• CRC Press.
• Cambridge University Press (and its North American branch)
• MIT Press.
• Kluwer Academic Publishers, e.g., Journal of Global Optimization.
• Beilstein.
• SIAM: Society for Industrial and Applied Mathematics.
• Institute for Scientific Information, publishers of Current Contents, Science Citation Index, etc.
• Oxford University Press, Oxford (see also the U.S. branch)
• Taylor & Francis.
• Publications of the ACS.
• Search in the journals of the American Mathematical Society.
• Springer.

Virtual and Real Academic Libraries

• Library Uni Stuttgart.
• List of libraries in Germany, plus much more information...
• Bibliotheksservice-Zentrum Baden-Württemberg.
• Institute for Scientific Information, publishers of Current Contents, Science Citation Index, etc.
• Searchable Libraries Online
  • BISS online catalog of libraries in Stuttgart
  • Suedwestdeutscher Bibliotheksverbund
  • Chemical Abstracts Service.
  • STN.
  • Chemport, a commercial but comprehensive site for literature search and online access.
• WWW Virtual Libraries
  • German Virtual Library - Chemie.
  • Virtual library Duesseldorf.
  • Biosciences.
  • Crystallography.
  • Chemical Engineering.
  • PDG Data Sources.
  • The WWW Virtual Library overview.
  • Chemistry Section of the WWW Virtual Library.

Home Pages of Organizations, Societies, etc.

• Chemie.de The German Chemistry homepage.
• Gesellschaft Deutscher Chemiker.
• Bunsen-Gesellschaft fuer Physikalische Chemie, by the department of physical chemistry, Darmstadt.
• Schweizerische Chemische Gesellschaft.
• European Chemical Society.
• American Chemical Society, including Chemical Abstracts Service.
• ACS Division of Computers in Chemistry.
• ACS Division of Physical Chemistry, including the Theoretical Chemistry Subdivision, including a list of postdoc positions sought and offered.
• American Physical Society, with links to the Phys.Rev. series of journals.
• DPG Deutsche Physikalische Gesellschaft.
• Fachverband Chemische Physik der DPG.
• BMBF: Bundesministerium fuer Bildung, Wissenschaft, Forschung und Technologie.
• Deutsche Forschungsgemeinschaft DFG.
• National Science Foundation NSF.
• NATO Science Programme.
• Cross-Border Interface: Contact Addresses for Science and Technology. A really large list of contact adresses of commercial companies, noncommercial, educational and research organizations.
• Portal for Science and Economy.
• Jobs for Theoretical and other Chemists:
  • CCL Job Offered List.
  • NetSci: Employment Resources.
  • Chemie.de Stellenmarkt.

Home Pages of commercial companies

• Accelrys - formerly Molecular Simulations Inc. (MSI).
• NAG, the numerical algorithms group.
• Wolfram Research Inc. (Mathematica).
• Maplesoft (Maple) with Application Center.
• Hypercube Inc. (HyperChem, etc.).
• MathSoft (MathCad).
• The MathWorks Inc. (MatLab).

Conferences and E-mail Discussion Lists

• Arbeitstagung für Theoretische Chemie, Mariapfarr.
• LEARNTEC 2004, Karlsruhe.
• The Molecular Modeling e-Conference.
• Computational Chemistry List (CCL).
• Molecular Dynamics News Letter.
• Mailbase, the electronic mailing list service of the UK.
• the 1st, 2nd, 3rd and 4th Electronic Computational Chemistry Conferences at the Northern Illinois University.

Databases

• Chemistry, Biology and Physics:
  • Chemical Abstracts Service.
  • STN.
  • PDB (alternative link): Protein Data Bank of the Research Collaboratory for Structural Bioinformatics (RCSB) More sites with .pdb structural data are listed at the BSM PDB data archive.
  • Cheminfo. Chemical information sources at the Indiana University.
  • Cambridge Crystallographic Data Centre.
  • OR-Library, a collection of test data sets for many optimization problems, maintained by J.E.Beasley.
  • WebElements, the Table of the Elements on the WWW.
  • Periodic Table, with informations about the effects of an element on health and environment.
  • GDCh-BMBF project "Chemiedatenbanken", FU Berlin.
  • TORVS Chemical internet services.
  • Searchable bibliography part of the two books Relativistic theory of atoms and molecules, by Pekka Pyykkö.
• Miscellaneous:
  • STN International, the scientific and technical information network, by the Fachinformationszentrum Karlsruhe.
  • Recommended values of physical constants by the National Institute of Standards and Technology NIST/CODATA, also including a guide to SI units as well as Atomic Spectroscopy Data and Basic Reference Data for Electronic Structure Calculations. See also the Chemistry Web-Book.
  • Computerperformance database, by netlib.
  • Several versions of Webster's dictionary online: Hypertext Webster, ARTFL project, and Merriam-Webster.
  • Roget's Thesaurus online search form.

Program Packages and Documentations

• Ab initio program packages
  • MOLPRO, our own ab initio Quantum Chemistry Package; the main MOLPRO page is at the University of Birmingham. Online Documentation.
  • MOLCAS, the ab initio quantum chemistry package from the Roos group in Lund,Sweden.
  • GAMESS ab initio program package from Iowa State University.
  • GAMESS-UK, by Computing for Science Ltd.
  • Turbomole ab initio package by R. Ahlrichs group in Karlsruhe, Germany.
  • GAUSSIAN, the very popular but also very commercial ab initio quantum chemistry package.
  • ACES II ab initio program.
  • HyperChem.
  • Spartan, by Wavefunction Inc. (Warren Hehre, UC Irvine).
  • PS-GVB, by Schroedinger Inc.
  • Dalton, a program for calculating molecular properties on ab initio niveau.
  • CADPAC the Cambridge Analytic Derivatives Package.
  • Basis sets for most of the above mentioned programs are available at the Gaussian Basis Set Order Form Server. This is a searchable database for Basis Sets.
  • Visualization of ab initio data (i.e. direct from the ab initio program's output file) is possible with the programs Molden, available free at the CAOS/CAMM center in the Netherlands, or with Viewmol originally developed in the Quantum Chemistry Group at Humboldt University Berlin.
• Density Functional theory
  • ADF, the Amsterdam Density Functional Package from the Vrije Universiteit Theochem group, Amsterdam. Documentation.
  • DeFT a public domain DFT code by Alain St. Amant.
• Semiempirical program packages
  • MOPAC semiempirical program.
  • VAMP, semiempirical program by T. Clark's group in Erlangen, Germany.
  • ZINDO, by M.C.Zerner at the QTP.
  • AMSOL, the semiempirical program by Cramer, Truhlar, Lynch and Hawkins.
• Molecular Dynamics
  • MOIL dynamics program with its visualization tool MOIL-view.
  • Moldy a general purpose MD code.
  • MOLSCAT quantum nonreactive molecular scattering code.
  • NAMD a 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.
  • PMD Scalable Parallel Molecular Dynamics Simulation.
  • DL_POLY Molecular Dynamics Simulation Package.
  • SCARECROW/gOpenMol for visualizing dynamical calculations.
  • POLYRATE and MORATE the Polyrate/MOPAC-Interface. Transition State Theory and Reaction Path dynamics.
  • TheRate, Transition State Theory and Reaction Path dynamics.
  • DOIT (Dynamics Of Instanton Tunneling), a novel algorithm for direct dynamics studies.
• Molecular Modeling / Force Fields
  • AMBER Assisted Model Building with Energy Refinement.
  • CHARMM Force Field.
  • Tripos Force Field and Molecular Modeller.
  • Galaxy drug design software.
  • HASL the Hypothetical Active Site Lattice.
  • HINT.
  • HyperChem.
  • MacroModel, an integrated software system for modeling organic and bioorganic molecules using molecular mechanics.
  • Mirror site of MODELLER public domain software in Italy.
  • MOLVIB classical harmonic force field calculations.
  • Discover, molecular simulation program for applications in computer assisted molecular design.
  • NAMOT DNA/RNA-modelling.
  • TINKER free molecular modeling program package.
  • Molecular Origami, really nice and its free.
  • Re_View Molecular Display + Animations (free download).
  • ISIS; this web-site also includes the download location for the molecule-builder ISIS/Draw.
  
  
• Chemistry Software reviews, provided by the CTI Center for Chemistry. The reviews deal mostly with molecular modelling prog's for PC or Mac.
• QCPE Quantum Chemistry Program Exchange.
• CPC Program Library, containing the programs and methods published in Computer Physics Communications. Table of Contents.
• Netlib Repository at UTK/ORNL: LAPACK with on-line Users' Guide, and similar highly useful libraries (see also the netlib mirror site in Norway; unfortunately, it does not carry the LAPACK Users' Guide).
• GAMS : Guide to Available Mathematical Software by the National Institute of Standards and Technology; also including TOMS: Transactions on Mathematical Software (alternative adress). More Sources of Mathematical Software.
• Fortran 90 for the Fortran 77 programmer: hypertext introduction to Fortran 90 by Bo Einarsson and Yurij Shokin.
• Cherwell Scientific Publishing software for science and research: Mol2Mol, ModelMaker, etc.
• CRYSTAL.
• SciTech software.
• UG: adaptive multigrid solution of partial differential equations.
• Genetic Algorithm in FORTRAN by David L.Carroll.
• Matrix Market, a collection of test matrices.
• Parallel Genetic Algorithm Library, by David Levine, Mathematics and Computer Science Division of the Argonne National Laboratory.
• Numerical Recipes including full text book and downloadable routines!
• MOLGEN, by the Department of Mathematics II, University of Bayreuth.
• The Fortran Market, with pointers to everything connected with Fortran.
• GNU Software ; GNU info tree at the University of Utah. The Gnuplot homepage and the Gnuplot FAQ.
• ImageMagick, a tool for displaying and editing all common graphic formats. ftp site.
• GIMP, a free graphics software for many purposes. Many plug ins, additions and documentation can be found at the Mexican GIMP page or at the German GIMP Homepage.
• NCSA: National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign.
• Bio-Online, collection of information and (commercial) software in life sciences.
• Scientific Computing FAQ, by S.J.Sullivan.
• Scientific Computing Division of NCAR and UCAR, including a collection of mathematical and graphical libraries.
• Information on Molecular Monte Carlo simulations.

FTP Servers

• Chemistry Software via IQ UNICAMP, Brazil really fast.
• FUNET Chemistry Archives.
• NCSA ftp-server, including the NCSA-WWW-tools.

Educational Resources

• Theoretical chemistry
  • Book of Knowledge, by the Center for Computational Quantum Chemistry of the University of Georgia.
  • Quantum Chemistry Tutorial, by Mike E. Colvin.
  • Computational Chemistry and Organic Synthesis, by Hens Borkent.
  • Global Instructional Chemistry at the Department of Chemistry, Imperial College London.
  • Theory of Atoms in Molecules, by R.F.W.Bader.
  • Chemical Topics, a basic introduction to computational chemistry and related areas, by David Young.
  • Introduction to Z-Matrix.
  • Australian Computational Chemistry via the Internet.
  (note: no full public access, as of May 1997).
  • WWW Living-Book of Physical Chemistry. It features many problems and computer-assisted solutions (engine Maple V).
• Scientific Computing
  • Numerical Analysis FAQ, by S.J.Sullivan.
  • Fortran 90 for the Fortran 77 programmer: hypertext introduction to Fortran 90 by Bo Einarsson and Yurij Shokin.
  • Fortran 90 FAQ.
• Chemistry
  • Online University

Even more links ...

• Molecule of the Month Homepage.
• Deutsches Forschungsnetz, with links to G-WiN, and further information.
• Search engines for WWW documents, actual and commented list.
• NSlookup,Ripe, ARIN and APNIC, search tools for finding IP-addresses or DNS-Nameserver data.
• The World-Wide Web Virtual Library: German Subject Catalogue: Chemistry; currently contains mainly links to other Chemistry departments.
• NA-Net: Numerical Analysts' e-mail directory, white pages, and digest.
• ILAS Information Center (IIC) of the International Linear Algebra Society, including the Electronic Journal of Linear Algebra.
• EBI Toolbox, a comprehensive collection of bioinformatics tools, by the European Bioinformatics Institute, Cambridge, an outstation of the European Molecular Biology Laboratory in Heidelberg.
• Deutsches Krebsforschungszentrum, Heidelberg.
• Math-Net Links , list of mathematical resources on the net, by the Konrad-Zuse-Zentrum fuer Informationstechnik, Berlin.
• EMIS, the European Mathematical Information Service, offered by the European Mathematical Society; includes: free access to the Zentralblatt fuer Mathematik/Mathematics Abstracts database.
• Scientific Software Guide (Linux).
• Scientific Applications on Linux.
• All you might want to know about Magnetic Storage technology (physics of harddisks, tapes ...).
• The X-Consortium: Source of the X11 / Xwindows-System and its ftp-server.
• UNIX Documentation/Tutorials/Courses about UNIX and shell-scripts.
• VI - the ubiquitous editor. This site includes the VI FAQ's, online tutorials and macros. Also check out VIM - the improved VI.
• TeX / LATeX typesetting system.
• Web-Design / HTML / Java / CGI / Perl -links.
• The original JAVA and JAVAScript homepages.
• A Java Desk-Calculator on the Web.
• On-line Tutorials on HTML, Web-Programming, CGI-programming, provided by the University of Utah.
• CIA-Publications including the World Factbook of geographical, economical and political data of all the world's countries.
• All.info, a huge list of links (different topics).