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Institute for Theoretical Chemistry |
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Theoretical Chemistry Links |
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Research Groups,
Journals, Publishers,
Libraries,
Organizations, Commercial,
Conferences,
Databases,
Software,
FTP Server,
Education,
Etc.
Home Pages of other Universities, Departments, etc.
- Institut für Theoretische
Chemie, Universität Stuttgart,
MPI Stuttgart.
- ZIB Berlin.
- Chemistry at Northern
Illinois University.
- Chemistry at UCLA
contains: ChemPointers:WWW virtual library Chemistry.
- Chemistry at the University of Sheffield.
contains: "ChemDex" index of Chemistry WWW sites.
- Chemistry Information via Internet,
provided by the US FDA/CFSAN.
- PNL
(Pacific Northwestern National Laboratory), including a workshop in
Relativistic Quantum Mechanics.
- Ohio Supercomputer Center.
- Chemistry at Brown University.
host to the Chemical Physics Preprint Database.
- CERN.
- Chemical Applications of the WWW,
provided by the School of Chemistry, University of Leeds.
- Oxford University Computing Services
- Caltech.
- MIT.
- Ames Laboratory, Iowa.
- Los Alamos National Laboratory.
- University of Arkansas
in Fayetteville including
Peter Pulay's group.
- Chemistry Department
of the University of Washington.
- Chemistry at Hannover.
- Physical Chemistry Institute
of the Department of Chemistry,
ETH Zuerich.
- Department of Physical Chemistry,
Uni Goettingen.
- Institute of Physical and Theoretical Chemistry,
Uni Frankfurt.
- Physical Chemistry at Heidelberg.
- Ruhr-Universitaet Bochum.
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
Virtual and Real Academic Libraries
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:
Home Pages of commercial companies
Conferences and E-mail Discussion Lists
Databases
- Chemistry, Biology and Physics:
- Miscellaneous:
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
- 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.
Educational Resources
Scientific Computing
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).
Last updated on Tue Jul 29 2003
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