Research Groups,
Journals, Publishers, Libraries,
Organizations, Commercial,
Conferences,
Databases,
Software,
Gopher Server,
FTP Server,
Education,
Etc.
Home Pages of other Universities, Departments, etc.
- *Alphabetical list*
of Theochem departments at universities all over the world.
- *Alphabetical list*
of Theochem departments at universities in Germany.
- Institut für Theoretische
Chemie, Universität Stuttgart,
MPI Stuttgart
- ZIB Berlin
- Chemistry at Northern
Illinois University. hosted the 1st and 2nd Electronic
Computational Chemistry Conferences; contains comprehensive list of
Chemistry Information
on the Internet
- 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
- The Group of Swiss Computational
Chemists
- 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.,
Chemical Reviews and
JACS.
- Chemical Physics Letters,
Table of Contents,
Oasis, Online Article Status Information System.
- Chemical Physics,
Table of Contents 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, former
Theoretica Chimica Acta.
- Theochem.
- Computer Physics Communications
- Electronic Journal of Theoretical Chemistry Structure and Interactions.
- Reviews in Computational 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
(access is provided by a license of the Uni Stuttgart; click here for a
general access page for
registered and unregistered users, etc.).
- Physics:
Preprint archives & Publishers & Books & Journals compiled at Physics
Department, McGill University
- 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.
- Journal Impact Factors,
taken from the Institute for Scientific Information® (ISI®).
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
- European Chemical Society
- American Chemical Society,
alternate address;
including Chemical Abstracts Service
- Computers in Chemistry
Division of the ACS
- Physical Chemistry
Division of the ACS, 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
-
Scientific Computing Home Page of FORTWIHR
- BMBF: Bundesministerium fuer
Bildung, Wissenschaft, Forschung und Technologie
- Deutsche
Forschungsgemeinschaft DFG
- National Science Foundation NSF
- Chemcenter
- NATO-ASI
- Cross-Border Interface:
Contact Addresses for Science and Technology. A really large list of contact adresses of commercial
companies, noncommercial, educational and research organizations.
- 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.
Old Link/
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
from the Quantum Chemistry Group at Humboldt University Berlin.
-
Density Functional theory
-
Semiempirical program packages
-
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
- BioModel
and BioPad
by Microsimulations Inc., Display & Analyze 3D Biomolecular Structures.
- 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.
- MODELLER public domain software.
Mirror site in Italy.
- MOLVIB classical harmonic force field calculations.
- Discover from Biosym/msi.
- NAMOT DNA/RNA-modelling.
- NAOMI, modelling of proteins.
- TINKER free moelcular 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 (just a single home page; further contacts
possible only via telnet/ftp). It is also possible to browse the QCPE program
catalog, also available via ftp, alternative link in Japan, or use the searchable www index of
the QCPE programs (although this server is quite slow).
- 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
2.0, and similar highly useful libraries (see also the netlib
mirror sites in Germany,
England,
and Norway;
unfortunately, they do 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.
- Babel:
molecular modeling file format conversion
- CRYSTAL
- Computer Physics Communications
program library
- 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
- Maple
- 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,
alternative ftp site.
- GIMP, a free
graphics software for many purposes, this is the original link to the
Berkeley University. Many plug ins, additions and documentation can be found at
The Gimp Page
or alternatively at the
Mexican GIMP page
including a list of many more GIMP related pages,
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
- Overview over
Molecular Graphics Programs.
- Program library of
the Computer
Physics Communications
- Scientific Computing FAQ,
by S.J.Sullivan
- Scientific
Computing Division of NCAR
and UCAR, including a collection of
mathematical
and graphical libraries
- Chemistry Software and Information
resources.
- Information on molecular
Monte Carlo simulations
- American Chemical Society Gopher
- American Chemical Society
Publications
-
Australian Defence Academy, Chemistry Listings
- Cornell Theory Center, Computational Chemistry Newsletter
- CSC Chemistry Gopher in Finland
- Duke University,
Department of Chemistry
- Imperial College, Department of Chemistry
- Johns Hopkins University,
Computational Biology
- Journal of Chemical Physics Express Service
- Macquarie University,
School of Chemistry Gopher
- Michigan State University,
Chemistry Gopher
-
North Carolina State University, Chemistry Software
- Northern Illinois University,
Department of Chemistry
- Northwestern University, Chemistry Gopher
- QCPE Server
-
Rice University, Chemistry Information
- UNICAMP, IQ Resources
-
University of California Davis, Department of Chemistry
-
University of California Santa Barbara, Chemistry Listings
- University of Houston, Analytical Chemistry Center
- University of
Illinois, Chemistry Gopher
- University of Missouri-St. Louis, Chemistry Gopher
- University of Tennessee, Department
of Chemistry
-
Washington and Lee University, Chemistry info via Gopher
- Wisconsin University, Department
of Chemistry
- Yale University, Chemistry Gopher
Educational Resources
- Theoretical chemistry
- Book of
Knowledge, by the Center for
Computational Quantum Chemistry of the
University of Georgia
- Ab Initio Quantum
Chemistry Tutorial, by Mike
Colvin
- Computational Chemistry and Organic Synthesis,
by Hens Borkent
- Global Instructional Chemistry at the
Department of Chemistry, Imperial College of Science, London.
- Chemical
Topics, a basic introduction to computational chemistry and related
areas, by David Young.
- Practical Exercises in Quantum Chemistry,
by the Laboratory of Physical Chemistry
of the ETH Zürich.
- Australian Computational Chemistry
via the Internet (note: no full public access, as of May 1997)
- Carl David's
collection of physical chemistry test questions with online grading
- Dave Cook's
homepage with online versions of quantum chemistry courses, e.g
Huckel Theory,
SCF and
Atom SCF.
- WWW Living-Book of Physical Chemistry.
It features 1000 problems and computer-assisted solutions (engine Maple V)
- Scientific Computing
Even more links ...
- Molecule of the Month Homepage
- E-mail
addresses of theoretical chemists, large list, originally by NSF, now maintained by
- Deutsches Forschungsnetz, with
links to Wissenschaftsnetz
WiN, European
networks, and further information
- the directory of german WWWservers
- Search engines
for WWW documents, actual and commented list.
- DNS-Nameservice search tool
for finding IP-adresses or DNS-Nameserver data.
- Yet An other Resource
List (YARL) compiled by Leif Laaksonen
- 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
- The EBI: CUSI
search services, a comprehensive collection of web search 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.
- Geographical/alphabetical
list of
WWW servers
- Scientific
Software for 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 / Perl / CGI*-links.
- The original JAVA homepage.
- A Java Desk-Calculator on the Web.
- On-line Tutorials
on HTML, Web-Programming, CGI-programming, provided by the University of Utah.
Last updated on Wed Mar 31 1999