21. Minnesota Computational Chemistry quantum photochemistry, quantum thermochemistry, multiscale methods, solvation, simulations, environmental and biological chemistry, catalysis, combustion http://comp.chem.umn.edu/

M innesota C omputational C hemistry ( The MC Group ) 6-31G AllStars Recent Research NETSteps News MC Program ... Chris Cramer "We Model Everything." group Jiali Gao Molecular simulation, hybrid QM/MM methods, enzyme reactions. group Ilja Siepmann Monte Carlo algorithms, transferable potentials for phase equilibria, supercritical fluid extraction, chromatography. group Don Truhlar Quantum mechanical effects in reaction dynamics, quantum photochemistry, quantum thermochemistry, multi-scale methods, solvation, simulations, environmental and biological chemistry, catalysis, combustion, nanoscience, neurochemistry. group Darrin York Linear-scaling electronic structure, hybrid QM/MM, many-body force fields, molecular simulation, enzyme reactions. group

22. Comp.chem.umn.edu/WWW/CompChem/CChem.html More results from comp.chem.umn.edu Welcome to the CCL Website! The computational chemistry List (CCL) was established on January 11, 1991, as an independent electronic forum for chemistry researchers and educators from http://comp.chem.umn.edu/WWW/CompChem/CChem.html

23. Index Of /arm03 Research (physical electrochemistry, fluorescence spectroscopy, Electrochemiluminescence (ECL) of polymers and computational chemistry). Personal homepage, but with polymer and ECL information. http://www.ed.ac.uk/~arm03

Index of /arm03 Name Last modified Size Description ... Parent Directory 08-Jun-2004 07:06 - frames/ 27-Nov-2001 13:43 - 26-Nov-2001 13:40 - Apache/1.3.26 Server at homepages.ed.ac.uk Port 80

24. CCL -- Computational Chemistry Archives computational chemistry Archives. Welcome! Welcome to the computational chemistry Archives. Please feel free to browse. We are http://ccl.osc.edu/ccl/cca.html

Computational Chemistry Archives Welcome! Welcome to the Computational Chemistry Archives. Please feel free to browse. We are also asking you for your contributions. Please contribute material so other people can use it, and be grateful. There are files available on the following topics: Archived Messages from the Computational Chemistry Mailing List Sets of Data for use with computational chemistry programs Documents describing various methods, approaches, standards, and so on Hardware Platforms of use to computational chemists Information about the conferences, mailing lists, e-mail addresses, software packages, etc. Conferences relevant to Comp. Chem. ordered by date. Instructions on using the archives and the mailing list Job Positions , both available and wanted and consulting. Periodicals of interest to computational chemists Legislative information and alerts Software of use to computational chemists Quantum Chemistry Program Exchange (QCPE) Information and Catalog ACS Symposium: Internet for the Practicing Chemist Text-Processing style sheets for LaTeX, bibTeX, ChemTeX and so on You can search the archives using a WWW-accessible Search Engine . It is as powerful as the old

25. Computational Chemistry ICONEDiT is a program package that performs extended-H¼ckel molecular orbital and oscillator strength calculations on molecules. The complete program package can be downloaded, along with examples and a manual. BICON-CEDiT performs extended-H¼ckel crystal orbital and oscillator strength calculations on solids. The complete program package can be downloaded, along with examples a manual, and k-point sets. http://dcbwww.unibe.ch/groups/calzaferri/neu/compchem.html

Computational Chemistry ICON-EDiT BICON-CEDiT Introduction to Basic Terms of Band Structures Marc Meyer, Stephan Glaus, Gion Calzaferri J. Chem. Educ., Abstract Zipped Mathcad Files (10.6 MB!) Zipped Mathcad Files (0.7 MB) Non-interactive PDF version Link to article in J. Chem. Educ. Verified MathCad programs and unverified MathCad programs used in the Calzaferri Group.

26. Software Archive of chemistry software for Unix, MSDOS, Windows, Mac. Includes source code in most cases. http://www.ccl.net/cca/software/

Page supported by: Dr. Errol Lewars http://www.ccl.net/cca/software/index.shtml CCL software software AIX DEC-ALPHA LINUX ... ls-lR Name Last modified Size Description AIX 28-Mar-1999 15:01 Directory Software for AIX machines DEC-ALPHA 28-Mar-1999 15:01 Directory Software for DEC-Alpha machines 28-Mar-1999 15:01 Directory Software for HP-48G and GX calculat or LINUX 28-Mar-1999 15:01 Directory Software for Linux MAC 28-Mar-1999 15:01 Directory Software for Macintosh MS-DOS 28-Mar-1999 15:01 Directory Software for MS-Dos MS-WIN3 28-Mar-1999 15:01 Directory Software for Windows 3.* MS-WIN95-NT 28-Mar-1999 15:01 Directory Software for Windows 95 or NT OS-2 28-Mar-1999 15:01 Directory Software of OS-2 PERL 28-Mar-1999 15:01 Directory Perl scripts README 02-Dec-1995 12:00 Notice SGI 28-Mar-1999 15:01 Directory Software for SGI machines SOURCES 28-Mar-1999 15:01 Directory Source code SUN 28-Mar-1999 15:01 Directory Software for SUN workstations UNIX 28-Mar-1999 15:01 Directory Software for UNIX VMS 28-Mar-1999 15:01 Directory Software for VMS X-WINDOW 28-Mar-1999 15:01 Directory Software for X-Windows ls-lR 18-Jun-1997 12:00 Directory listing 28-Mar-1999 15:01 Directory Not yet categorised 28-Mar-1999 15:01 Directory Not yet categorised CCL Home Page software Raw Version of this page Modified: Wed Nov 24 14:30:58 1999 GMT Page accessed 45172 times since Sat Apr 17 12:26:21 1999 GMT

27. Journals.wiley.com/0192-8651/ journals.wiley.com/jcc/ More results from journals.wiley.com CCCBDB computational chemistry Comparison and Benchmark DatabaseIdealgas thermochemistry. Comparisons between theory and experiment. http://journals.wiley.com/0192-8651/

28. The Chemistry Development Kit Java based computational chemistry package which supports chemical structure drawing and the graphical layout of 2D chemical structures. http://cdk.sourceforge.net/

Introduction Software using CDK Documentation Development ... SF Project Page The Chemistry Development Kit (CDK) The CDK classes are Java utitility classes for ChemoInformatics and Computational chemistry, written in Java. They are developed constantly developed parallel to other projects that make use of them. They are a complete re-write of the CompChem classes that were the basis of JChemPaint, a Java Editor for 2D chemical structures, and of JMDraw, a Java package for the graphical layout of 2D chemical structures. News Atom type lists on website egonw - 2004-06-02 07:56 The Chemistry Development Kit CDK uses internally a few atom type lists for certain functionality (e.g. determining the number of missing hydrogens). These three lists are now published on the CDK website: http://cdk.sf.net/atlists.html [Read More/Comment] CDK 20040513 released egonw - 2004-05-13 09:35 The Chemistry Development Kit A new CDK release which includes many bug fixes. [Read More/Comment] New plugin versions uploaded egonw - 2004-05-11 02:55 The Chemistry Development Kit New versions have been uploaded of the DirBrowser and the RSSViewerPlugin plugins.

29. WebMO - Computational Chemistry On The WWW WebMO is a World Wide Webbased interface to computational chemistry packages. Simple enough for undergraduate computational chemistry curriculum. http://www.webmo.net/

WebMO Home Page Features Pro Features System Requirements ... Download Recent news WebMO 4.0 is now available for free download! WebMO 4.0 Pro has a variety of additional features and is available for purchase Click here to obtain a free WebMO license. June 8, 2004 What is WebMO? WebMO is a World Wide Web-based interface to computational chemistry packages. WebMO is available for free and can be installed on nearly any unix or Linux system. WebMO Pro is a commercial add-on to the freeware WebMO computational chemistry package. It features a variety of powerful enhancements that are suitable for serious education, commercial, or research-level users. Key Features of WebMO Here are some key features of WebMO: Users draw structures in a 3D java editor, run calculations, and view results, all from their web browser All administrative tasks (user accounts, job time limits, etc) are performed through a web browser interface No software to install on the client. WebMO is installed only on the single web server that runs the computational chemistry programs Simple enough for undergraduate computational chemistry curriculum Flexible enough for computational chemistry research Support for Gaussian 94/98/03, GAMESS, MolPro 2002, and MOPAC 7/93/200x

30. Chemistry@SUNY-ESF: Faculty Profile Dr. Dibble Laser spectroscopy and computational chemistry for investigations of atmospheric chemistry site by Ted Dibble. http://web.syr.edu/~tsdibble/dibble.html

Dibble Group Web Page Physical and Atmospheric Chemistry SUNY College of Environmental Science and Forestry Dr. Dibble's Official Web Page Research People Current Projects ... Links to other Sites Research The Dibble group uses lasers and high-end computers as tools to address questions such as: what are the degradation pathways of organic compounds in the polluted atmosphere? To what extent do particular compounds contribute to the formation of ozone, other air toxics, and particulates? (Answers to these questions are missing for most of the key compounds larger than butane!) The experimental work in Dr. Dibble's laboratory employs pulsed, tunable dye lasers to probe for stable and transient species. Both reaction kinetics and the spectroscopy of new species can be studied using two highly sensitive techniques: laser-induced fluorescence (LIF) and (soon) cavity ringdown spectroscopy . The computational work uses commercially available quantum chemistry programs to carry out ab initio and density functional calculations. These methods are used to map out thermochemical kinetics and to explore and interpret the spectroscopy of as-yet uncharacterized species. See the article about our computational work in Access , the magazine of the National Compuational Science Alliance.

31. Riverdaughter's Chemistry Pages Covers computational chemistry and some history of chemistry. http://www.geocities.com/alchemistrial/

Chemistry stories Quantum Chemistry Computational Chemistry Chemical Links ... Poll Archieve For my beloved daughter Canan with pride and with sorrow NATO ASI Computational Materials Science Meeting 2001 Italy Sci-zine! January 2003 mini science magazine issue 11 Sci-zine Archieve Words Written on time 3 Every gun that is made, every warship launched, every rocket fired signifies in the final sense, a theft from those who hunger and are not fed, those who are cold and are not clothed. This world in arms is not spending money alone. It is spending the sweat of its laborers, the genius of its scientists, the hopes of its children. This is not a way of life at all in any true sense. Under the clouds of war, it is humanity hanging on a cross of iron. Dwight Eisenhower 1953 speech I know not with what weapons World War III will be fought, but World War IV will be fought with sticks and stones. Albert Einstein Add to my Favorites Vote for alchemist's corner! Alchemistrial Forum for your ideas and questions: Have you visited my Home Page?

32. Hackberry.chem.niu.edu70/0/ECCC/homepage.html hackberry.chem.niu.edu70/0/ECCCinformation.html More results from hackberry.chem.niu.edu Journal of Theoretical and computational chemistry (JTCC)The Journal of Theoretical and computational chemistry (JTCC) is an international interdisciplinary journal, aimed at providing comprehensive coverage on the http://hackberry.chem.niu.edu:70/0/ECCC/homepage.html

33. Encyclopedia Of Computational Chemistry - John Wiley & Sons, Ltd. Wiley is pleased to announce the Encyclopedia of computational chemistry, an outstanding achievement in scientific publishing comprising over 1200 articles http://www.wiley.com/legacy/wileychi/ecc/

Setting the standards in Computational Chemistry Click graphic to discover more

34. Resume Of Robert Fraczkiewicz Ph.D. degree in computational chemistry and Raman Spectroscopy of Biological Molecules, University of Houston, Houston, Texas, U.S.A. http://www.scsb.utmb.edu/comp_biol.html/robert/cv.html

Robert Fraczkiewicz Job Objective Research position related to molecular modelling where creative approach to problem solving and strong programming skills are required. Table of contents Education Awards Computer Skills Languages ... My wife's resume Immigration Status Authorized to work in the United States; based on the approved National Interest Waiver. Permanent residence case in progress. Education Ph.D. degree in Computational Chemistry and Raman Spectroscopy of Biological Molecules, University of Houston, Houston, Texas, U.S.A. GPA = 3.91/4.0. Inorganic Biochemistry Summer Workshop, University of Georgia, Athens, Georgia, U.S.A. Molecular Modeling and Drug Design Workshop, North Carolina Supercomputing Center, Research Triangle Park, North Carolina, U.S.A. Graduate Computer Study: Computer Applications in Chemistry, Technical University of Wroclaw, Wroclaw, Poland. GPA = 5.0/5.0. M.Sc. degree in Theoretical Chemistry and Spectroscopy, Wroclaw University, Wroclaw, Poland. Overall GPA =4.5/5.0, major GPA = 4.9/5.0. Awards The Pennzoil Company Graduate Fellowship.

35. Www.mrw.interscience.wiley.com/ecc/ computational chemistryIf you do not see a shockwave movie below, then you need one or two of the following RETURN. RETURN. http://www.mrw.interscience.wiley.com/ecc/

@import "http://www3.interscience.wiley.com/css/wis.standards.css";

36. Moved To A New Server! - Ich Bin Umgezogen ! Andreas's resume, computational chemistry Project and his own writings. http://www.physik.tu-berlin.de/~bender/

37. Paul J. Schupf Computational Chemistry Laboratory Paul J. Schupf computational chemistry Laboratory. In Physical Chemistry, students learn the fundamentals of computational chemistry. http://www.colby.edu/chemistry/CompChem/CompChem.html

Paul J. Schupf Computational Chemistry Laboratory The Paul J. Schupf Computational Chemistry Laboratory located in the Paul J. Schupf Scientific Computing Center was founded with gifts from Colby trustee Paul J. Schupf and two grants from the National Science Foundation*. The laboratory has six Silicon Graphics Indigo graphics workstations, and an Origin 2000 four-processor R10000 server. A second Origin 2000 four-processor server was purchased thanks to a second grant from Paul J. Schupf in the summer of 1998. This second Origin uses 250 MHz R10000 processors each with 4Mbytes of second level cache. The main memory for this new system is 500Mbytes. We have also added seven Dell 6400 PII/MT dual 400MHz Windows/NT workstations, primarily for use in our General Chemistry curriculum and research. The software available includes molecular orbital, molecular mechanics and dynamics, and chemometric analysis software. Students are introduced to molecular mechanics calculations in General Chemistry during their first year at Colby. The graphics power of the workstations in hands-on exercises helps beginning students explore the visual images in chemistry. They start with simple inorganic compounds and progress through complicated proteins, Figure 1 . In sophomore Organic Chemistry students use molecular mechanics to study the shapes of molecules by finding bond lengths and angles from energy minimized structures. Hands-on exercises help students visualize the energetics of the conformations of ring systems.

38. First Principles Research Provides expertise in computational chemistry and physics to a variety of industries. Located in Los Angeles, CA. http://www.firstprinciples.com/

First Principles Research The primary focus of First Principles Research is to provide expertise in computational chemistry and physics to a variety of industries. Our resources are devoted to a mixture of consulting, contract research, and basic research. Projects First Principles Research has been involved with since its founding in 1994 include high temperature superconductivity, kinetic models for oil hydrocracking and gasoline reforming, physical and numerical models for medical devices and airborne/space-based radar. Details on this and other work can be found at this website. For additional information, please contact us directly as indicated below. Contact Information Telephone Postal address First Principles Research, Inc. 6327-C SW Capitol Hwy., PMB 250 Portland, OR 97239 Electronic mail General Information: jkp@firstprinciples.com [ Home ] News Background Projects Publications

39. A History Of Computational Chemistry A History of computational chemistry. Allen B. Richon. Molecular Solutions, Inc. 2. Software Hardware. 3. computational chemistry Companies. 4. Summary. 1926, http://www.netsci.org/Science/Compchem/feature17a.html

A History of Computational Chemistry Allen B. Richon Molecular Solutions, Inc. 1116 Miller Mountain Road Saluda, NC 28773-8677 E-mail:abrichon@molsol.com http://www.netsci.org/Science/Compchem/feature17a.html Originally Published October, 1996 Updated as New Information is Received Introduction W hile there were several papers detailing the use of computers in chemistry during the 1960s and 1970s, the first companies organized to address the new areas of chemical databases and molecular modeling were Molecular Design, Ltd. (1978) and Tripos Associates, Inc. (1979) respectively. As the chart below demonstrates, the market grew and evolved continuously since this period and currently is comprised of approximately 20 companies ( A horizontal scrolling history and a vertical scrolling history also are available). There have been several individuals who have contributed to this history and who have corrected some of my mistakes. The author especially wishes to acknowledge Bruce Gelin and Phil Westmoreland for their contributions. If you have logos for any of the companies listed, especially those that were used in the company's early history, I would appreciate hearing from you! 1. Publications

40. The UK Computational Chemistry Working Party This site requires the use of frames. http://www.ccwp.ac.uk/

This site requires the use of frames.

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