41. 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

42. Computational Chemistry And Organic Synthesis A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states. http://www.cmbi.kun.nl/tutorials/cheminf/mopac/comp.html

Computational Chemistry and Organic Synthesis A course to introduce computational chemistry to synthetic-organic chemists, who would like to understand why they got the product they got and not (always) the compound they wanted. With emphasis on the Transition State (TS): how to construct it, characterize it, and compare it to other alternatives. Starting with conformational changes, and ending with 'real' reactions. (AMPAC5.0 GUI graphics) Introduction At the CAOS/CAMM Center we noticed an increasing interest, from synthetic chemists, for molecular modelling as a tool, next to spectroscopic and other physical techniques. Mostly what they are after is an explanation for experimental product ratios. This observation inspired us to compose a course on this subject, with emphasis on a practical approach and a minimum of mathematics or theory. Molecular modelling is interpreted here as the interactive combination of visualization and computational techniques, with emphasis on the former. These days computational chemistry is more or less the same, but with emphasis on the latter. Visualization has become an integral part of almost all computational methods.

43. 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.

44. ECCC Forum The 9th Electronic computational chemistry Conference. A free, completely online conference in computational chemistry. March 2003. http://eccc9.cooper.edu/

Welcome to ECCC Forum Your browser does not support Frames. Therefore, navigation of ECCC Forum will not be aided by having a menu present at all times. The following is the menu made available to those with a frame-compatible browser: Top (Index) Instructions Formatting Troubleshooting ... User Profile Administration (Requires Frames) Click Here to Start

45. 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.

46. 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".

47. Gaussian Basis Set Order Form Extensible computational chemistry Environment Basis Set Database, Version 8/01/01, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory. http://www.emsl.pnl.gov:2080/forms/basisform.html

EMSL Gaussian Basis Set Order Form Last Update: Wed Feb 12 10:56:06 PST 2003 Help Support Sister Site Basis Sets: STO-2G STO-3G STO-6G STO-3G* 3-21++G 3-21++G* 6-31G-Blaudeau 6-31++G 6-31G*-Blaudeau 6-31+G* 6-31++G* 6-31++G** 6-311+G* 6-311++G** 6-311++G(2d,2p) 6-311++G(3df,3pd) MINI (Huzinaga) MINI (Scaled) MIDI (Huzinaga) MIDI! SV (Dunning-Hay) SVP (Dunning-Hay) SVP + Diffuse (Dunning-Hay) DZ (Dunning) DZP (Dunning) DZP + Diffuse (Dunning) TZ (Dunning) Chipman DZP + Diffuse IGLO-II IGLO-III cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z cc-pV6Z cc-pVDZ(seg-opt) cc-pVTZ(seg-opt) cc-pVQZ(seg-opt) cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z cc-pCV6Z cc-pwCVDZ cc-pwCVTZ cc-pwCVQZ cc-pwCV5Z cc-pCVDZ(old) cc-pCVTZ(old) cc-pCVQZ(old) aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z aug-cc-pV6Z aug-pV7Z cc-pV(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z cc-pV(5+d)Z cc-pV(6+d)Z aug-cc-pV(D+d)Z aug-cc-pV(T+d)Z aug-cc-pV(Q+d)Z aug-cc-pV(5+d)Z aug-cc-pV(6+d)Z aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z d-aug-cc-pVDZ d-aug-cc-pVTZ d-aug-cc-pVQZ d-aug-cc-pV5Z d-aug-cc-pV6Z Feller Misc. CVDZ Feller Misc. CVTZ Feller Misc. CVQZ

48. 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)

49. Gilson Group Home Page Research information and training opportunities in molecular modeling, computational chemistry, and chemoinformatics. http://gilsonlab.umbi.umd.edu

Gilson Laboratory Center for Advanced Research in Biotechnology University of Maryland Biotechnology Institute Group Members Rsrch Environmnt Graduate Studies Postdoc Studies ... Giving a seminar Last modified: Thursday, 14-Nov-2002 12:52:24 EST

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

51. The Compton Group - New Home AFM, sonochemistry, fast voltammetry, photochemistry, electroanalysis, and computational chemistry. Click Data Analysis button for access to working curves for various mechanisms online. http://physchem.ox.ac.uk/~rgc/home2.html

Sonoelectrosynthesis Reactions at the solid/liquid interface are of ubiquitous synthetic, industrial and environmental importance. They typically involve an intriguing sequence of mass transport, adsorption/desorption phenomena, surface diffusion, heterogeneous reaction/electron transfer, chemical transformation of intermediates... The description and interpretation of these processes provides a fascinating challenge in fundamental science. Our task is the development and application of new techniques to investigate the kinetics and mechanism of these reactions. Our research broadly breaks down into nine areas listed here. The navigation bar on the left of the page allow you to list our publications (including books) and to see the scientists in, and collaborating with, the group. Professional electrochemists will find a new Data Analysis Service for steady-state voltammetry. Professor Richard G. Compton Sonoelectroanalysis Electroanalysis Fast Scan ... Electrochemistry This site can be perfectly viewed with Internet Explorer 5 and Opera Browsers.

52. Encyclopedia Of Computational Chemistry - John Wiley & Sons, Ltd. Similar pages More results from www.wiley.com Journal of Theoretical and computational chemistry (JTCC)The Journal of Theoretical and computational chemistry (JTCC) is an internationalinterdisciplinary journal, aimed at providing comprehensive coverage on the http://www.wiley.com/wileychi/ecc/

Setting the standards in Computational Chemistry Click graphic to discover more

53. Computational, Theoretical And Quantum Chemistry Resources Mathematical Challenges from Theoretical/computational chemistry. Journalof computational chemistry. Journal of Mathematical Chemistry. http://www.netaccess.on.ca/~dbc/cic_hamilton/theor.html

Agricultural Chemistry Analytical Chemistry Biochemistry Chemical Education ... Thermochemistry July 2-8,1998: International Euroconference in Quantum Physics Montpellier, France September 2-5, 1998: 1998 Conferences on Computational Physics Granada, Spain Mathematical Challenges from Theoretical/Computational Chemistry Electronic Journal of Theoretical Chemistry Structure and Interactions The International Journal of Quantum Chemistry Journal of Computational Chemistry ... Applied Quantum and Theoretical Chemistry Group Uppsala Universitet Case Group The Scripps Research Institute UK Collaborative Computational Project 6 Center for Computational Quantum Chemistry University of Georgia Computational Solid State Chemistry Group Bath University Computational Solid-State Chemistry Group University of Bristol Doren Group University of Delaware Findenegg Research Group Paul J. Schupf Computational Chemistry Laboratory Colby College Theoretical Chemical Physics, Dynamics Research School of Chemistry Australian National University Theoretical Chemistry Group Theoretical Chemistry Group Debye Institute Theoretical Chemistry Group Kent State University Theoretical Chemistry Group Northwestern University Theoretical Chemistry Laboratory Theoretical Chemistry and Molecular Physics Los Alamos National Laboratory Theoretical Chemistry Research The University of Edinburgh Theoretical Chemistry University of Bergen Theoretical and Computational Chemistry Centre Dalhousie University Theoretical Organic Chemistry University of Bath Theoretical Organic Chemistry, Computational Quantum Chemistry

54. CCL Home Originally an email discussion list. Now includes listings of software, job opportunities, and conferences, among other resources. A searchable archive of the discussion list is also available. http://www.ccl.net/

Page supported by: http://www.ccl.net/index.shtml CCL Home About CCL Rules Instructions Contributing Material ... Send E-mail to CCL Administrators Welcome to the CCL Website! Thank you CCL Supporters How can you support CCL While the CCL is located at the Ohio Supercomputer Center (OSC) , it now runs from a separate domain and enjoys new status as a separate program within the OSC parent organization. If you have problems sending mail to the list, please contact the list administrator directly at jkl@osc.edu and send a copy of your message. It will be eventually resent. Since we are getting a lot of spam mail, we had to blacklist many addresses which originate spam. You can check blacklisted subnets at http://www.ccl.net/spammers.txt . We do admit (and apologize) that most of these addresses are the victims of crackers who used machines in the ajacent subnet to send spam. Even if your address is on the list, you are probably a victim as we all are. The list is ordered by IP address. Please tell us if your address is there, and we will promptly remove it. Note, if you are using some popular mail service, which was compromized by the bad guys at some point, it may be blacklisted, and your messages to CCL may be rejected. Let us know about it (at jkl@osc.edu

55. Merck Frosst Canada & Co. / Computational Chemistry computational chemistry. Scientists at the Merck Frosst Centre for TherapeuticResearch use computational simulation methods to speed http://www.merckfrosst.ca/e/research/r_d/medicinal_chem/compu_chem.html

var section = "research"; COMPUTATIONAL CHEMISTRY Scientists at the Merck Frosst Centre for Therapeutic Research use computational simulation methods to speed up the process of producing compounds with desirable properties. Molecules can be designed and visualized on a computer screen and docked into the active site on a virtual enzyme, before the real compound is made. Using this technology, Computational Chemistry was able to predict the theoretical structure of a selective COX-2 inhibitor from the early non-selective form. Although the compound that became VIOXX (rofecoxib) predated this discovery, this strong predictive ability has prompted considerable interest in the technique, and it is now applied routinely in other programs. Computational chemists at Merck Frosst draw from an extensive database of small molecules, both real and virtual, to find candidates for specific biologic targets. They apply force field and electronic structure calculations to small molecules to determine molecular properties such as energies, geometries and reactivities. Structure-based design studies are based on experimentally determined protein structures for the therapeutic target. These studies apply force field methods such as the Merck Molecular Force Field (

56. Masters Degree In Computational Chemistry Masters Degree in computational chemistry Michigan State UniversityA. OVERVIEW The Masters Degree in computational chemistry offered http://www.cem.msu.edu/~compchem/

Masters Degree in Computational Chemistry Michigan State University A. OVERVIEW B. Admission Requirements Candidates for the M.S. program in Computational Chemistry are expected to have completed the equivalent of a Bachelor's degree in Chemistry. Deficiencies in specific areas at the undergraduate level must be removed by passing undergraduate courses in those areas. C. Qualification Exams Upon entrance to the graduate program, all students who have not completed the GRE Advanced Test in Chemistry with a grade in the 75th or higher percentile (or with a raw score of at least 700) are required to take Qualification Examinations. These cover basic facts and concepts at an undergraduate level in the following four areas of Chemistry: Analytical, Inorganic, Organic, and Physical. The grading of these examinations is on a Qualify (Q)/No Qualify (N) basis. The examination results are used to assess academic preparation in Chemistry, and to assist in developing a useful curriculum for each student. To be certified for the Masters degree a student must earn a Q grade on the qualification exams in any two areas or earn one Q grade on the qualification exams and earn a 3.0 or higher in a designated course. D. Representative Course Sequence

57. 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/

58. WORKING PARTY ON COMPUTATIONAL CHEMISTRY Working Party on computational chemistry. of the Federation of European ChemicalSocieties. A FECS Working Party remailer homepage is also available here. http://www.phy.bme.hu/chem/wpcc/

Working Party on Computational Chemistry of the Federation of European Chemical Societies A FECS - Working Party remailer homepage is also available here. Introduction Organisation News and Views ... Advertisements Editor: Prof. Fernando M.S. Silva Fernandes (Portugal) Technical Editor: (Hungary)

59. Computational Chemistry GRID Conference computational chemistry GRID Conference University of Kentucky, LexingtonOctober 16 17, 2001. Program. SURA and the University http://www.sura.org/events/2001/compchem/chemistry.html

Computational Chemistry GRID Conference Welcome News Programs Jefferson Lab ... Contact Computational Chemistry GRID Conference University of Kentucky, Lexington Program SURA and the University of Kentucky, with support from the Army Research Laboratory, are co-sponsoring the Computational Chemistry GRID Conference in October. This conference is designed to build connections between the developments in computational chemistry and the user community, and to provide a "bridge" between various Internet protocols that are being used to share information. This is the first Internet conference to use technology to link Mbone and H.323 technologies into a single distributed environment. The conference, on the cutting edge of both science and Internet technology, will center on applications of quantum mechanics, molecular dynamics, solid state chemistry and biochemistry. Leaders of quantum mechanics and molecular simulations will be speaking at this conference, including Dr. Keiji Morokuma (Emory) and Dr.Steven Harvey (UAB). In addition, developers of some of the most widely used quantum codes will speak: Dr. M. Frisch, Gaussian, Inc., Dr. Theresa Windus of Pacific Northwest Laboratories (NWChem) and Dr. P. Bartlett of the University of Florida (ACES II). This conference will be held October 16th and 17th at the University of Kentucky in Lexington. Talks from invited speakers will address the applications of techniques to research problems and the use of various state-of-the-art packages. Both morning and afternoon sessions will be interactive, allowing remote attendees the opportunity to interact with the speakers via the Internet. Posters are welcome. Please submit 200-300 word abstract to Sue@sura.org. Presentations are scheduled for Tuesday, October 16th, 6:30pm during the reception.

60. Computational Chemistry GRID Conference Software Solutions to Large Scale Problems in computational chemistryUniversity of Kentucky, Lexington October 7 8, 2002. We are http://www.sura.org/events/2001/compchem/chemistry02.html

Computational Chemistry GRID Conference Welcome News Programs Jefferson Lab ... Contact Software Solutions to Large Scale Problems in Computational Chemistry University of Kentucky, Lexington We are pleased to announce the 2nd annual computational chemistry workshop focused on grid technologies and information dissemination on the world-wide web. This years' workshop is designed to emphasize the development and use of computational techniques in chemistry and material science for the new generation of terascale computers. A key feature is to provide a bridge between various internet protocols that are being used to share information on developments and applications of quantum mechanics and molecular dynamics. Hotel Information: A room block will be held for this conference at: Sheraton Suites Lexington 2601 Richmond Road Lexington, KY Please make your room reservations by September 26, 2002 for the $79/night rate. Program SURA Computational Chemistry Workshop “Software Solutions to Large Scale Problems in Computational Chemistry” Monday, October 7, 2002

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