Last updated 02/14/95

Other
Theoretical Chemistry
Servers

Theoretical Chemistry Sites at Academic Institutions and Commercial Organizations, compiled by (oscar@bilbo.edu.uy)

The main reasons for this page to exist are (a) to provide a convenient site, other than my .bookmarks, for the places sharing our interests and (b) to reduce network jam for the people living here down-south who (strangely) may be interested also in theoretical chemistry and would like to have their life facilitated by someone who already looked for the sites. To all those eventual visitors, please keep that in mind. Now, said that, it may be that someone can find benefitial to let me know about additional sites to include in this list. The ways of doing it are three:

• In case your browser supports mailto: then just click at my address here (oscar@bilbo.edu.uy) and leave me a note with the URL of the site and any special charactreristics the site may have.
• If your browser does not support mailto, but supports forms, then you can click in the link oscar@bilbo.edu.uy fill in the form and send it to me.
• If everything else fails, then take note of my e-mail address (yes, oscar@bilbo.edu.uy, how did you guess it?) and send me a normal e-mail.

Ok, then, here is my present collection. Please note I have tried to order the sites by country, alphabetically. The order will eventually improve with time. If, as it is probable, the theoretical chemistry sites do proliferate I will break down this page into several ones. Enjoy!

• Crystallography sites
  Inclusion of crystallographic home pages in a list of Theoretical Chemistry servers is probably not very orthodox. However, I think it may prove useful.
  • Switzerland
    Crystallography in Europe
    A WWW server maintained by the European Crystallographic Committee
    
  • United Kingdom
    Birkbeck College, University of London, Department of Crystallography
    Includes an interesting link to an Internet course on The Principles of Protein Structure. Also links to info about protein structure determination done at Birkbeck
    Cambridge Crystallographic Data Centre
    The home of the CSD, provides information relating to the Cambridge Structural Database System
    Molecular Structure Laboratory, Department of Chemistry, SUNY Stony Brook Contains information about the laboratory and the recent results they have obtained. Also a useful list of other crystallographic places around the Web

• Molecular Model(l)ing sites

  MERCOSUR
  We give a special importance and consideration to the countries that constitute the Common Market of the South (Mercosur) started on 01/01/95. Thus we separated from the general ordered list the servers in those countries
  

  • Brazil
    The Institute of Chemistry, State University of Campinas
    Although not strictly a theoretical chemistry server, it does contain a lot of important material: freeware and shareware, some manuals on line, gopher and archie services, etc. It gives info about how to contact with the brazilian chemistry discussion lists.
  • Uruguay
    MTC-Lab
    Us, of course, why not?

ALL THE REST

• Austria
  Weird Scientists , Institute for Theoretical Chemistry, University of Vienna
  It contains a link to an ftp server, where some useful programs can be found. Under quant is present the ab initio program Columbus. Other servers in Austria can be contacted from here.
  Institute for Physical and Theoretical Chemistry, University of Graz
  It contains information about the group (mostly in German but with some English).
• Belgium
  Theoretical Chemistry, Department SBG, Limburgs Universitair Centrum
  It contains information about the group.
• Finland
  Computational chemistry in Finland
  Has a nice sensitive map of Finland outlining the places where computational chemistry and/or molecular model(l)ing activities are being developed. The activities of the finnish theoretical chemists are accesible from this page
  Computational chemistry at the Center for Scientific Computing of Finland Maintained by Leif Laaksonen, it has entries for Quantum Chemistry, including information about the quantum chemistry programs and databases at the CSC, and a description of the research work in computational chemistry developed at this Center.
• France
  Center of Molecular Engineering and Modelization Marseille
  As usual, the funny french, try to see their english version of the home page! Mostly information about the place, some nice animations.
  European Centre for Atomic and Molecular Computations, Lyon.
• Germany
  OpenMol Project Home Page
  Here is the place of dear Geerd (Diercksen) and his coworkers for the development of the OpenMol project. They represent the best efforts of the Max-Planck-Institute of Astrophysiks in the area of Molecular Quantum Mechanics
  German and English versions of the home page of the Institute of Phsyical and Theoretical Chemistry, University of Erlangen-Nürnberg
  It has information about the Institute. Additionally it has some manuals on line (useful for quantum chemistry) and the usual links
  Computational Chemistry Center, Erlangen
  Connect directly with the site of Schleyer, Tim Clark and others. Mostly info about the group, but also info about the Journal of Molecular Modeling and some nice Magic Eye pictures. Also some other useful info about basis sets and semiempirical parameters
  Theoretical Chemistry, University of Regensburg
  A cool site! First, it has a beautiful search engine based on Glimpse. It gives info about the contents of the server without paintakingsly going through all the links. Second, it is a mirror place for WebElements (the nice periodic table). Third, it has a Theoretical Chemistry Gopher entry where a wealth of info can be found.
  Theoretical Chemistry Group, BUGH Wuppertal
  Besides been the page of Garching visitors Per (Jensen) and Robert (Buenker) and having info about their activities, here one can find the home page for the 14th International Conference on High Resolution Molecular Spectroscopy to be held in Prague, Czech Republic in 1996
  Theoretical Chemistry at the University of Duisburg
  It has some useful links to the FU Berlin Fachbereich Chemie (like unit conversion, wow, worth a look!). If one understands German and likes wine, they have an interesting link also!
  Department of Physical Chemistry Technical University of Darmstadt
  Gives access both to the MOLCAD and Computational Chemistry Divisions of the Department. There is some interesting information in the computational chemistry division, including news about the 9th Darmstaedter Molecular-Modeling Workshop. Specially interesting is the award-winning paper in molecular modeling. Take a look also to MOLCAD
• Hungary
  Molecular Modelling Group, University of Veszprem
  Mostly info about the group, but in Research Projects can be found the MetMod1 force field for carbenes, metallocycles and picomplexes
• Japan
  The Computer Center Institute for Molecular Science (CCIMS)
  At the Okazaki National Research Institute, Japan, it has some info about other sites in Japan, chemical literature (the usual ACS journals but also the Chemical Society of Japan). If you have a valid usr/passwrd combination you can search into the Quantum Chemistry Literature Data Base. If not, no luck!
  Department of Applied Molecular Science (SOUKAN), IMS
  At the Okazaki National Research Institute, Japan, it has some info about cooperative proton and electron transfer. Some interesting stuff, really.
• Netherlands
  University of Nijmegen, The Dutch National CAOS/CAMM Center
  The national center for computer aided chemistry and bioinformatics in the Netherlands.
  Department of Theoretical Chemistry, Vrije Universiteit
  Theoretical Chemistry Research Group, University of Groningen
• Poland
  Institute of Theoretical and Physical Chemistry, Univerity of Wroclaw
• Slovenia
  Molecular Modelling and NMR Spectroscopy
• Spain
  Computational Chemistry Institute, University of Girona in Catalan and in English
  The place of the world of my friends Miquel Duran and Ramon Carbo. Also interesting because it contains information about the International Society of Theoretical Chemical Physics.
• Switzerland
  University of Zurich, Biocomputing and Molecular Modeling
• United Kingdom
  University of Liverpool, Computers in Teaching Initiative (CTI) Centre for Chemistry
  University of Sussex, School of Chemistry and Molecular Sciences, Theoretical Chemistry
  Theoretical Chemistry at Cambridge
  The Who's Who at the laboratory. Go back to the main page and follow the other links to the colloquia, the courses or the Teaching Laboratory
  Molecular Model(l)ing Research Group at Cambridge
  Go back to the main page and follow the other links to the colloquia, the courses or the Teaching Laboratory
  Theoretical Chemistry at Cambridge
  Physical and Theoretical Chemistry Laboratory, Oxford University
  Research in Theoretical Chemistry at Durham
  Theoretical Chemistry Group , Chemistry Department, University of Reading
  Molecular Modelling, Chemistry Department, University of Reading
  Physical and Theoretical Chemistry at Bristol
  Imperial College of Science, Technology and Medicine
  Webmaster Henry Rzepa, mastering the Web. Too many items to describe. Don't skip, highly recommended!
• USA
  The Cherry L. Emerson Center for Scientific Computation at the Chemistry Department, University of Emory
  Not many theoretical chemistry goodies, but interesting to get some of your questions about AIX answered. If you use RS6000s it may be interesting for you.
  Pacific Northwest Laboratories, Environmental and Molecular Sciences Laboratory
  At Washington, contains information about the research programs developed at the EMSL. A goodie in this entry (kudos!) is the Gaussian Basis Set Library, that, through a forms-based interface, allows you to receive basis sets for ab initio calculations (several options concerning contraction, ECP potentials and input formats are available). Highly recommended. Take a look also at the other entries.
  University of Houston, Department of Chemistry
  University of Washington chemistry department theory group home page
  Theoretical-Computational Chemistry at UCLA
  An annotated TOC for Computational Chemistry
  Facility for Computational Molecular & Biomolecular Science, Department of Chemistry, Indiana University - Purdue University Indianapolis.
  Steve Bachrach place in the Web , Department of Chemistry, Northern Illinois University
  Quite useful site, among other things includes links to quantum chemistry and molecular modeling software, and the Electronic Computational Chemistry Conference Information.
  Molecular Structure Laboratory, Department of Chemistry, SUNY Stony Brook
  Contains information about the laboratory and the recent results they have obtained.
  Atomic and Molecular Physics Division, Center for Astrophysics, Harvard.
  Contains information about the laboratory and the recent results they have obtained. Specially interesting are the atomic and molecular spectral lines
  Center for Molecular Design Institute for Biomedical Computing, Washington University in St. Louis.
  Just info.
  Kollman Group Home Page, UCSF
  The page where AMBER lives. What else should be said?. Be sure to read also about SPASMS.
  Case Group Home Page, Department of Molecular Biology, The Scripps Research Group, La Jolla, California
  The group of the co-developer of Amber has information about themselves, more info about Amber and a link to Kollman's group, as well as a description of the NAB molecular modeling language and NMR software and images.
  Theoretical Biophysics Group, NIH Resource for Concurrent Biological Computing, The Beckman Institute for Advanced Science and Technology, University of Illinois, Urbana-Champaign
  Beautiful site! Besides the general information about the group it has a good entry under computational tools, from where the VMD and namd (Not (just) Another Molecular Dynamics) programs can be reached. Recommended.
  Raul Cachau home page National Cancer Institute, Maryland
  The home page of my friend Raul; interesting for people liking applications to biochemistry and the like. He's looking for some beta testers.
  Theoretical Chemistry Center, Utah
  John Hopkins
  Computational chemistry cluster at Carnegie-Mellon
  
  MedChem/Biobyte
  Very interesting place to visit. Among the very useful things there, one can access the CCL through a searchable Hypermail archive covering 1991 to date. Other goodies are searchable QSAR and names archives and a description of SMILES (Simplified Molecular Input Line Entry System). Worth a visit

Software packages

• AMBER
  Here is the home page of the AMBER (Assisted Model Building with Energy Refinement) program by Peter Kollman (UCSF) and David Case (Scripps). A general description of the force field, the program and how to obtain it.
• MacroModel Home Page
  Professor W. Clark Still and the MacroModel Development Group describe here the goodies behind the package, and give also the info about how to purchase it.
• Cambridge Scientific Computing, Inc.
  • ChemDraw [Mac,PC,Sun,SGI]
  • ChemOffice, Chem3D, ChemFinder [Mac]
• ARSoftware's Online Internet Catalog
  • HSC Chemistry for Windows,CAD Crystallography,Kekule,PCModel,Mopac6.0
• MOLGEN - a suite of programs for molecular structure elucidation [PC]
• TAPP - a commercial database of thermochemical and physical properties for ~17,000 compounds [Mac,PC]
• Molecular Simulations Welcome Page
• Oxford Molecular's Home Page
• North Carolina State University, Chemistry Software
• AMSOL/MOPAC6
• Chemistry Software via IQ UNICAMP, Brazil
• Computational Chemistry Archive from OSC
• Mopac6.0,CHELPG, Oakland
• QCPE Server
• Hyperchem (Hypercube)

Miscellanea

• Kris Boulez List of Chemistry Lists, University of Ghent, Belgium
• Ohio Supercomputer Center, Computational Chemistry List
  If you are the usual type of theoretical chemist I know of, then to read the messages at the CCL is your second activity of the morning. The first is, of course, to get your mug of coffee!
• Theoretical chemistry e-mail list from NSF
  You did not send a mail to a fellow theoretician today? Shame on you!
• Cornell Theory Center, Computational Chemistry Newsletter
• ACS theoretical chemistry addresses
• Theoretical Chemistry Postdoctoral Clearinghouse
  Want a job in Theoretical Chemistry? Hardly the thing a good father would recommend to his son, but ... Better have a look!
• World Association of Theoretical Organic Chemists (WATOC)
  This home page includes info about the WATOC 96 conference in Jerusalem, Israel and links to other niceties as hyperactive molecules and the like (see later on for more info on this).
• The Chemical MIME Project
  This is an entry at the (so call it themselves) probable first Chemistry Web server in the world, at the School of Chemistry, Leeds University, UK. It gives information about Chemical Multimedia Internet Mail Enclosure Types (Chemical MIME Types). Also lots of interesting applications. Don't forget to click in the top page icon.
• The Chemical MIME Project Top Page
  If you liked the previous link and did not access its top page from there you can do it from here. It is worthwhile to follow the links.
• Chemical MIME Internet Draft
  Yes! Chemical MIME is cool and then, you may like to read Henry Rzepa's Internet Draft.
• Hyperactive Molecules (Chemical MIME in action)
  More Chemical MIME, now in action. If you have a slow connection you will want to delay image loading. Of course, if you did not configure your system for taking advantage of Chemical MIME you will not appreciate the features here. Anyway, what are you waiting to configure your system appropriately
• National Institute of Health, Molecular Modeling Page
  No Hyperactive molecules here (at least the last time I looked at it) but a very, very nice course in Molecular Model(l)ing. Highly recommended
• Representation of Molecular Models and Rendering Techniques (in English) and also (in French)
  Another beautiful example of tutorial in the Web, this time about how to display molecular models in a screen. Pretty and informative images. Complements nicely the Molecular Model(l)ing page of the NIH
• ACS Theoretical Chemistry Subdivision gopher
• Nanotechnology homepage
  Ok, not exactly molecular modelling (although it points to some sites) but quite close to our interests, no?
• Indigo Molecular Models
  A "hardware" molecular-modeling commercial type place. It is devoted to physical molecular models quite popular among undergraduated organic chemists and biologists.