21. Journals.wiley.com/0192-8651/ Similar pages journals.wiley.com/jcc/ Similar pages More results from journals.wiley.com Mathematical Challenges from Theoretical/computational chemistryMATHEMATICAL CHALLENGES FROM THEORETICAL/computational chemistry. Committeeon Mathematical Challenges from computational chemistry http://journals.wiley.com/0192-8651/

22. 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 31156 times since Sat Apr 17 12:26:21 1999 GMT

23. Mathematical Challenges From Theoretical/Computational Chemistry A report published by the National Research Council, National Academy Press, Washington, D.C. 1995. http://www.nap.edu/readingroom/books/mctcc/

MATHEMATICAL CHALLENGES FROM THEORETICAL/COMPUTATIONAL CHEMISTRY Committee on Mathematical Challenges from Computational Chemistry Board on Mathematical Sciences and Board on Chemical Sciences and Technology Commission on Physical Sciences, Mathematics, and Applications National Research Council National Academy Press Washington, D.C. 1995 National Academy of Sciences All rights reserved here Notice ... Chapter 4: Mathematical Research Opportunities from Theoretical/Computational Chemistry (by section) Chapter 5: Cultural Issues and Barriers to Interdisciplinary Work Chapter 6: Conclusions and Recommendations Afterword Glossary ... Report Home Page

24. 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, we hope!) resonance enhanced multi-photon ionization coupled to time-of-flight mass spectrometry (REMPI and TOF-MS). 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.

25. UK Computational Chemistry Working Party Welcome to the UK computational chemistry Working Party. The WorkingParty draws its membership from the staff of Chemistry Departments http://igen.ch.kcl.ac.uk/ccwp/

Welcome to the UK Computational Chemistry Working Party The Working Party draws its membership from the staff of Chemistry Departments of UK Universities who are using computational techniques for their research. Its main function is to collectively maintain computational chemistry software for the UK academic community. Elected Officers Chairman: Professor John Dyke , The University of Southampton Secretary: Dr. Julie Altmann , King's College London Items of Interest Membership list Service for Materials Research The EPSRC National Service for Computational Chemistry Software Computer Programs supported by the Working Party Forthcoming conferences and meetings Other Relevant Home Pages Collaborative Computational Projects Global Chemistry HOME Page This page was last updated on 2 December, 2002 and is maintained by Julie Altmann

26. 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.

27. Computational Chemistry For Chemistry Educators Similar pages Intro to CompChemIntroduction to computational chemistry. Table of Contents. http://www.shodor.org/compchem/

Computational Chemistry for Chemistry Educators A collaborative effort of The Shodor Education Foundation, Inc. and the North Carolina Supercomputing Center Table of Contents Course Description Course Schedule Course Objectives Glossary of Terms ... Reference Books Developed and presented by The Shodor Education Foundation, Inc.

28. Gregor Overney Michigan State University graduate. Interests include computational chemistry/physics applied to polymers, electrides, molecules and clusters. http://pages.prodigy.net/gregor_overney/

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29. Computational Chemistry If you do not see a shockwave movie below, then youneed one or two of the following RETURN. RETURN. http://www.colby.edu/chemistry/OChem/DEMOS/Comp.html

If you do not see a shockwave movie below, then you need one or two of the following: RETURN RETURN

30. 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?

31. 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.

32. NetSci's Science Center: Computational Chemistry NetSci's Science Center computational chemistry. Quantitative StructureActivity Relationships (QSAR). Molecular Modeling and the http://www.netsci.org/Science/Compchem/

NetSci's Science Center: Computational Chemistry Quantitative Structure Activity Relationships (QSAR) Molecular Modeling and the Design of Dopamine D Partial Agonists , Georgia B. McGaughey* and Richard E. Mewshaw, Wyeth-Ayerst Research Laboratories (Published May, 1998). QuaSAR-Binary: A New Method for the Analysis of High Throughput Screening Data , Paul Labute, Chemical Computing Group (Published May, 1998). QSAR Challenges and Opportunities: A Commentary , Eugene Coats, Amylin Pharmaceuticals (Published January, 1996). An Introduction to QSAR and Drug Design , David Bevan, Virginia Polytechnic Institute and State University (Published January, 1996). An Introduction to QSAR Methodology , Allen B. Richon (Network Science Corporation) and Stanley S. Young (Glaxo Wellcome Research) (Published October, 1997). Interpretative Neural Networks for QSAR , James H. Wikel*, Ernst R. Dow, and Michael Heathman, Eli Lilly and Company (Published March, 1996). A New QSAR Algorithm Combining Principal Component Analysis with a Neural Network: Application to Calcium Channel Antagonists, Vellarkad N. Viswanadhan*, Geoffrey A. Mueller, Subhash C. Basak, and John N. Weinstein* (Published January, 1996). Using Theoretical Descriptors in Quantitative Structure Activity Relationships and Linear Free Energy Relationships , George R. Famini and Leland Y. Wilson (Published January, 1996).

33. NetSci: Software Lists Welcome to NetSci's Lists of computational chemistry Software. NoticeStatementsand opinions made for the products within this listing http://www.netsci.org/Resources/Software/

Welcome to NetSci's Lists of Computational Chemistry Software Notice: The Software Section of NetSci is accessed by hundreds of scientists every week. Our goal is to make this resource as comprehensive as possible. If your software program is not included, please send e-mail with a brief description, the categories under which your program should appear, the platforms supported, and contact information. For programs currently listed in NetSci , please check the table and description and notify us of any changes or additions. You can use this link to search the NetSci Software Listings for products by function (e.g., Quantum Mechanics, Drug Design, Conformation Searching, etc). The Tabular List of all Programs (in 11 sections) An Alphabetical List of all Programs Bioinformatics Cheminformatics Computer-Assisted Molecular Modeling ... Data Analysis and Graphing

34. WebMO - Computational Chemistry On The WWW Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available Category Science Chemistry Software Physical and Theoretical...... WebMO is a World Wide Webbased interface to computational chemistry packages. Simpleenough for undergraduate computational chemistry curriculum. http://www.webmo.net/

WebMO Home Page Features Pro Features System Requirements ... Download Recent news WebMO 3.3 is now available for free download! WebMO 3.3 Pro has a variety of additional features and is available for purchase Click here to obtain a free WebMO license. April 4, 2003 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, Gaussian 98, MOPAC, MOPAC 2000, and GAMESS

35. Computational Chemistry computational chemistry. References. CACTVS en; computational chemistry Archives;computational chemistry Center in Erlangen, Research Facilities en; http://www.chemie.fu-berlin.de/chemistry/index/comp/

Computational Chemistry Please note: Support for this service has been stopped. Use http://www.chemie.de/ instead. Subdirectories References CACTVS [en] Computational Chemistry Archives Computational Chemistry Center in Erlangen, Research Facilities [en] Computational Chemistry Center in Erlangen, Research Topics [en] ... Chemie.DE Chemistry Internet Information Service (under construction) Searchable Chemistry Index Top Level of Hierarchical Chemistry Index

36. EMC2 - School Of Chemistry - University Of Nottingham UoN welcome page. Exploring Modern computational chemistry, 31stJuly 2nd August, 2002. Organised in association with the Royal http://www.nottingham.ac.uk/chemistry/emc2/

Exploring Modern Computational Chemistry, 31st July - 2nd August, 2002 Organised in association with the Royal Society of Chemistry Theoretical Chemistry Group and the S tatistical Mechanics and Thermodynamics Group Financial support from the Angela and Tony Fish Bequest and the Molecular Graphics and Modelling Society is gratefully acknowledged. Scientific Programme On-line registration form Organising Committee Printable version of the Programme and Information for Delegates ... Sponsors Official Satellite Meeting of the 6th World Congress of Theoretically Oriented Chemists (WATOC) 4th - 9th August, 2002

37. Research Grouping - Theoretical/Computational Chemistry - School Of Chemistry - Theoretical/computational chemistry. Jonathan Hirst's group focuses onthe application of computational chemistry to biological problems. http://www.nottingham.ac.uk/chemistry/research/theorycomp.html

Research Groupings: Introduction Biological and Biomolecular Chemistry Contemporary Organic Synthesis Co-ordination, Organometallic and Supramolecular Chemistry and Catalysis ... Theoretical/Computational Chemistry Research Grouping Theoretical/Computational Chemistry Theoretical and Computational Chemistry is one of the newest branches of the subject and our Research Unit has quadrupled in size since 1999. Our work lies at the cutting-edge of the field and is regarded highly at the international level. Nick Besley's and Peter Gill 's groups work in quantum chemistry. Their theoretical work is implemented within the "Q-Chem" software package. Their applied work currently includes projects on excited-state vibrational spectroscopy adsorption on silicon , and interstellar species Jonathan Hirst 's group focuses on the application of computational chemistry to biological problems. This field is partly fuelled by the deluge of biological data emerging from genome sequencing. Ongoing projects include studies of the electronic structure of small molecules, the optical properties of proteins, and the application of statistical and computer science methods to problems in drug design and protein sequence analysis. Ivan Powis ' group studies the quantum mechanical description of vector correlation dynamics in photon-molecule interactions leading to molecular fragmentation (i.e. dissociation, ionization) and the application and development of computational models permitting exact comparison of such theory with experiment. Effects studied include state selected reactivity of small systems and chiral discrimination in pre-biotic molecules.

38. Conference On Current Trends In Computational Chemistry - CCTCC 12 th CCTCC November 2003. Please, visit the archive of our previousconferences http//ccmsi.us/cctcc_archive. You will find there http://cctcc.ccmsi.us/

th CCTCC November 2003 Please, visit the archive of our previous conferences: http://ccmsi.us/cctcc_archive You will find there abstracts, photos, etc., including those from 11 th CCTCC.

39. 2002 GRC On Computational Chemistry computational chemistry June 30 July 5, 2002 Colby-Sawyer College New London,NH. Session chair John McKelvey (McKelvey computational chemistry). http://www.grc.uri.edu/programs/2002/compchem.htm

Computational Chemistry June 30 - July 5, 2002 Colby-Sawyer College New London, NH Chair: Bernard Brooks Vice-Chair: William Swope Sunday 2:00 pm - 9:00 pm Arrival and check-in 6:00 pm Dinner 7:30 - 9:30 pm Opening Session Session chair: Donald Boyd (IUPUI) Sharon Hammes-Schiffer (Pennsylvania State University) "Hybrid Quantum-Classical Molecular Dynamics of Proton and Hydride Transfer Reactions in Enzymes" Sharon Glotzer (University of Michigan) "Simulations of Spatially Heterogeneous Dynamics in Supercooled Liquids" Monday 7:30 am - 8:30 am Breakfast 9:00 am - 12:30 pm Session in remembrance of Michael Zerner Session chair: John McKelvey (McKelvey Computational Chemistry) Walter Thiel (Max-Planck-Institut fuer Kohlenforschung) "Semiempirical methods for electronically excited states" Sergei Tretiak (Los Alamos National Laboratory) "Semiempirical/RPA approaches for excited state molecular electronic structures" Stefan Grimme (Universitaet Muenster) "Theoretical Electronic Spectroscopy for Large Molecules with ab initio Methods" Kichisuki Nishimoto (Osaka City University) "Quantum Theoretical Study of Electronic Spectra of Organic Colorants" 12:30 pm Lunch 1:30 pm - 4:00 pm Free Time 4:00 pm - 6:00 pm Poster Session #1 6:00 pm Dinner 7:30 - 9:30 pm Session on quantum mechanics and QM/MM methods Session chair: Richard Friesner (Columbia University) David Sherrill (Georgia Tech) "Using linear R12 methods to obtain the ab initio limit for pi-pi interactions".

40. 2000 GRC On Computational Chemistry computational chemistry Queen's College Oxford England July 27, 2000. 850 -905, Discussion Leader Jimmy Stewart (Stewart computational chemistry). http://www.grc.uri.edu/programs/2000/compchem.htm

Computational Chemistry Queen's College Oxford England July 2-7, 2000 Terry Stouch , Chair B. Brooks M. Zerner , Vice-Chairs APPLICATIONS: APPLY ONLINE Presentation of a Poster counts heavily in acceptance. Please include your poster abstract with your application. Postdocs and Grad Students are encouraged to apply - but will only be accepted if they present a Poster Please complete the "activities" section. SPONSORS: Hewlett Packard Chemical Computing Group MDL Information Systems, Inc. Sun Novartis Pharmaceutical Corporation Janssen Pharmaceuticals Boehringer Ingelheim Pharma Kg Tripos Molecular Simulations, Inc. Smithkline Beecham Pharmaceuticals Rohm and Haas Cray Inc. Silicon Graphics, Inc. Schering Plough Research Pharmacia and Upjohn Astra Zeneca Compaq Amgen Pfizer Genentech, Inc. Merck and Company, Inc. Glaxo Wellcome, Inc. Congenomics Moldyn, Inc. Schrodinger, Inc. Semichem, Inc. Parke-Davis Pharmaceuticals Dupont Pharmaceuticals Bristol-Myers Squibb PROGRAM: Sunday 2 July Afternoon Arrival and Check-in Welcome reception (Hewlett Packard, sponsor) Dinner Proceed to Lecture Hall School of Geography Sunday 2 July Evening Drug Design Welcome Discussion Leader: Don Boyd (Indiana U.-Purdue U., Indianapolis)

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