121. The Baik-Group computational chemistry and molecular modeling. http://mypage.iu.edu/~mbaik/home.htm

Home Research People Publication ... Links Baik Laboratory at IU-Bloomington Department of Chemistry School of Informatics Xiao is awarded Elsevier's MDL Excellence in Informatics Fellowship. Congratulations, Xiao! Hongjun and Erich submit a paper on Ti-Alkylidyne in collaboration with the Mindiola Group to JACS. Congratulations, Hongjun and Erich! Xiao Dong joins the group. Welcome Xiao! Suresh's paper on the a b -(C-C-C) agostic bonds has been published as an ASAP article in Dalton Transactions. Congratulations, Suresh! Richard Lord joins the group. Welcome Richard! Xiaofan submits his full paper on the mechanism of water oxidation by the Ru-Oxo catalyst to JACS. Congratulations, Xiaofan! Sibo was awarded the Verling and Elizabeth Votaw Summer Research Scholarship. Congratulations, Sibo! Xiaofan was awarded the 2005 Campaigne Award, which recognizes the graduate student with the best research accomplishment in their first year. Congratulations, Xiaofan! Recent Results 08/04 - Article released on the web "

122. C&EN 970512 - Computational Chemistry Impact Core computational chemistry and information management software It didn t take computational chemistry software firms long to recognize the potential http://pubs.acs.org/hotartcl/cenear/970512/comp.html

May 12, 1997 COMPUTATIONAL CHEMISTRY IMPACT New developments in underlying software propel technology into activities spanning discovery cycle James H. Krieger From the ACS meeting Computational chemistry is growing up. No longer simply a rambunctious technology with promise, it is moving into the mainstream of the chemical enterprise. Meanwhile, a great deal of software development activity is being expended on the software firms' core computational chemistry programs. Indeed, new versions of many flagship software packages have just been released, and they and some entirely new programs are bringing new levels of capability, flexibility, speed, and accuracy to the application of the technology. On the business side, alliances in one form or another - both between software development companies and between those companies and their chemical and pharmaceutical industry customers - continue to grow. Such collaborations increasingly characterize the software development business. And what might be called consulting activities by the software firms have strongly taken root and are becoming more than an appendage to the software development part of the business, especially among the larger software companies. Michael J. Savage is president and chief executive officer of computational chemistry software developer Molecular Simulations Inc. (MSI), San Diego. As he puts it: "Computational chemistry is really becoming a tool that's a must-have tool rather than a nice-to-have tool."

123. Research Group Of Tom Woo Group specializes in the study of catalyst modeling and computational chemistry. Page includes information about research goals, current projects, list of publications and facility resources. http://vivaldi.chem.uwo.ca/

Tom Woo Associate Professor Department of Chemistry Canada Research Chair in Catalyst Modelling Assistant Professor, University of Western Ontario NSERC PDF, ETH , Zürich ( Röthlisberger Ph.D., University of Calgary Ziegler B.Sc. Hon., University of Calgary email: full contact information K eywords: theoretical and computational chemistry, simulation, quantum chemistry, catalysis, ab initio molecular dynamics, surface chemistry, high performance scientific computing. Welcome to the research web page of Professor Tom Woo, at the department of Chemistry, the University of Ottawa. We are situated in the beautiful city of Ottawa - Canada's National Capital. Our principle research interests lie in the fields of theoretical and computational chemistry. More specifically, we are involved in the development and application of state-of-the-art computational chemistry techniques to model chemical systems at the atomic and electronic level. Since our simulation techniques push the limits of current computing technologies, our group is also heavily involved in high performance technical computing and advanced simulation methods. (click here for more details) Recent News July The Woo group has moved from the University of Western Ontario to the University of Ottawa

124. Barbara J. Garrison S Computational Chemistry Research Group Apply to Graduate School in Chemistry at Penn State. Shapiro Professor of Chemistry 104 Chemistry Building, Garrison Computational Research Program http://galilei.chem.psu.edu/

125. NWChem Home Page NWChem is a computational chemistry software capable of molecular dynamics simulations. It is designed to run on parallel computers and it is developed by the Pacific Northwest National Laboratory. http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

126. Exploring Aspects Of Computational Chemistry: Concepts And Execrcises This volume of Exploring Aspects of computational chemistry Exercises seeks to put the basic concepts, described in its sister volume, Concepts, http://www.chimie.fundp.ac.be/cta/eacc/eacc.html

Exploring Aspects of Computational Chemistry: Concepts and Exercises David H. Mosley Enrico Clementi Joseph G. Fripiat Laurence Leherte Lorenzo Pisani Daniel P. Vercauteren Marjan Vracko ISBN: 2-87037-249-3 Exploring Aspects of Computational Chemistry: Concepts Exploring Aspects of Computational Chemistry: Exercises Ordering Information EXPLORING ASPECTS OF COMPUTATIONAL CHEMISTRY: CONCEPTS (252 pages) Sleeve Notes The theoretical and computational approach to the study of molecular structure and properties plays an increasingly important role in all aspects of mainstream chemistry. This volume of Exploring Aspects of Computational Chemistry: Concepts gives a broad outline of the theory of several important areas of ab initio molecular and polymer quantum chemistry, and its application in chemical research. The sister volume, Exercises , demonstrates the use of the theory in practice, through calculations carried out by hand, short programs, or available computational chemistry software. Taken together, the two volumes provide a practical introduction to computational quantum chemistry, with the emphasis on analysis and understanding, and bridging the gap between abstract theory and the tendency towards black-box computational codes.

127. Seascape! Seascape offers computational chemistry and biology software/services including molecular dynamics calculations. http://www.seascapelearning.com

Purchase Support Contact Us Purchase Support Contact Us

128. ESSENTIALS OF COMPUTATIONAL CHEMISTRY Essentials of computational chemistry, Theories and Models, Second Edition provides an accessible introduction to this fast developing subject. http://pollux.chem.umn.edu/~cramer/backcover.html

Second Edition The second edition has been available in the US since mid-November 2004. Some material on this page refers to the 1st edition and is identified as doing so. Current Usage The current list of institutions known to be employing Essentials as either a required or recommended text includes approximately 40 schools in 11 countries. Institutions missing from this list that should be included reflect only the author's ignorance! Assistance in accurate updating is always welcome. Book Reviews of the First Edition Bickelhaupt, F. M. Angew. Chem., Int. Ed. Engl. link Chatfield, D. Theor. Chem. Acc. link Flower, D. Chem. Brit. , July, p. 63. Horn, A. J. Chem. Inf. Comput. Sci. link Jensen, F. J. Chem. Soc., Perkin Trans. 1 link Johnston, R. L. ChemPhysChem link Speers, P. The Alchemist , 29 April. ( link ) (You must be a member of Elsevier's ChemWeb (which is free) to access this link.) Williams, D. Chem. Ind. , July, p. 23. Back Panel of the Second Edition Essentials of Computational Chemistry, Theories and Models, Second Edition provides an accessible introduction to this fast developing subject. Extensively revised and updated, the Second Edition has been carefully developed to encourage student understanding and to establish seamless connections with the primary literature for the advanced student. The book opens with a presentation of classical models, gradually moving on to increasingly more complex quantum mechanical and dynamical theories. Coverage and examples are drawn from inorganic, organic, and biological chemistry.

129. NIU Electronic Conferences Electronic computational chemistry Conferences (ECCC) ECCC5- November 1998 The Fifth Electronic computational chemistry Conference (ECCC-5) was held http://hackberry.chem.trinity.edu/econf.html

Electronic Conferences hosted by the Trinity University Cheminformatics Site (formerly the NIU Cheminformatics Site) Electronic Computational Chemistry Conferences (ECCC) ECCC-1 - November 1994 The Proceedings of the First Electronic Computational Chemistry Conference is now available on CDROM. Ordering information for this CDROM can be found on the Web at ARInternet , the publisher of the CDROM. ECCC-2 - November 1995 The Proceedings of the Second Electronic Computational Chemistry Conference have been published in the Journal of Molecular Structure (THEOCHEM) , 1996, volume 368. Furthermore, the Proceedings are also available on the web ECCC-3 - November 1996 The Proccedings of the Third Electronic Computational Chemistry Conference have been published in the Journal of Molecular Structure (THEOCHEM) , 1997, volume 419. Furthermore, the Proceedings are also available on the web ECCC-4 - November 1997 The Proceedings of the Fourth Electronic Computational Chemistry Conference are published in the Internet Journal of Chemistry ECCC-5 - November 1998 The Fifth Electronic Computational Chemistry Conference (ECCC-5) was held in November 1998. The proceedings of this conference are published in the

130. Computing NWChem a computational chemistry package designed to run on WebMO - a World Wide Web-based interface to computational chemistry packages. http://www.technion.ac.il/technion/chemistry/links/computing.html

Software and Computers The Technion Taub Computer Center User Support Group Personal Computing Group General Microsoft Home Page Novell Home Page The MathWorks (Matlab,Simulink etc) Wolfram Research (Makers of Mathematica) MathSoft World Wide Web server (Mathcad etc) OriginLab Corporation. Scientific Graphing and Analysis Software (Origin, real-time data acquisition, process control, data analysis) Jandel Scientific Software (SigmaPlot, SigmaScan, SigmaStat, TableCurve etc.) GraphPad (Scientific graphing, curve fitting and statistics) SPSS (Automated curve fitting and equation discovery) Claris Corporation. (Software for Mac and Windows: ClarisWorks, FileMaker etc) Best Internet Communications Platform Computing Corporation (Workload management solutions) Data Communications on the Web Tabor Griffin Communications (TGC). The Leader in Internet-Delivered News and Information. Hummingbird Communications (X software) Israeli Linux User Group Plasma Linux WWW Server Tenon Intersystems - The developers of MachTen, UNIX for Macintosh. White Pine Software: Your one stop source for desktop connectivity solutions (eXodus for Windows and Mac).

131. INSTITUTE OF COMPUTATIONAL CHEMISTRY INSTITUTE OF computational chemistry. University of Girona, Catalonia, Spain 7th International Conference on Mathematical Chemistry http://stark.udg.es/eng/iqc.html

Welcome to the WWW server of the INSTITUTE OF COMPUTATIONAL CHEMISTRY University of Girona , Catalonia, Spain This server is under construction. In the meanwhile, there are some data you might wish to know about us... Information about the next meeting we organize 7th International Conference on Mathematical Chemistry Other WWW servers of the University of Girona. Who we are Where we are Our goals Our research ... Our address, phone, fax, etc. Please note, this WWW server is not fully functional yet. Some hyperlinks are made to catalan-written information. Author: Miquel Duran Director: Ramon Carbo Last update: dec 17, 1994 Go to main page

132. CCS Computational Chemistry Workshop of computational chemistry on the nation s leadership computing facilities. of computational chemistry applications on world class supercomputers. http://www.ccs.ornl.gov/workshops/Chem05/

NCCS User Info search home ... contact The purpose of the conference is to advance the availability and performance of computational chemistry on the nation's leadership computing facilities. Specifically, we invite contributors interested in either development or use of computational chemistry applications on world class supercomputers. There will be a mix of invited and contributed talks covering nearly all aspects of computational chemistry including theory, algorithm, software, application to chemical problems, and interaction with experiment with a common theme of enabling new science through large scale computation. The final day of the workshop will include discussion and planning of coordinated activities, collaborations, and future funding opportunities. Please submit abstracts for contributed talks to: Bryan C. Hathorn hathornb@ornl.gov , 865-241-8808) by July 11, 2005. Safety and Security at ORNL: As a visitor to the Oak Ridge National Laboratory, your safety and security are our utmost concern. Visitors to the ORNL campus are required to check in through the Visitor Center with photo id. A driver’s license, DOE photo badge, passport, and some other forms of photo id are acceptable. An ORNL visitor pass serves three purposes: (1) a record exists of who comes in for audit/accounting purposes, (2) a prox card is issued for access to specific building(s) without escort*, and (3) access to the ORNL visitor wireless can be granted based on the unique visitor badge number. Holders of DOE photo badges (regardless of clearance level or contractor) are permitted on Bethel Valley Road; however, a DOE photo badge from another site does not allow access to any ORNL buildings nor to the ORNL visitor wireless network. Therefore, we request your assistance in addition to registering for the meeting, that you also complete the visitor pass request.

133. Theoretical And Computational Group Welcome to Theoretical and computational chemistry in Crete (TCCC) or (TC3). Department of Chemistry (DoC), University of Crete (UoC) and http://tccc.iesl.forth.gr/

Welcome to T heoretical and C omputational C hemistry in C rete (TCCC) or Department of Chemistry (DoC) , University of Crete (UoC) and Institute of Electronic Structure and Laser - (IESL) FO undation for R esearch and T echnology H ellas (FORTH) Location Where we are People, Projects, Facilities, Publications Local Resources Announcements Courses, Seminars, Workshops Please send your comments here, using mailto: Web site is maintained by SCF Last modifIed: Mon Oct 4 13:44:06 EEST 2004

134. American Chemical Society Publications: Journal Of Combinatorial Chemistry Home Interdisciplinary journal that opens up channels of information for synthetic organic chemists, medicinal and analytical chemists, pharmaceutical scientists, biotechnologists, computational chemists, material scientists, and agrochemists. http://pubs.acs.org/journals/jcchff/index.html

DELIVERY SUSPENDED The American Chemical Society has suspended delivery of its journals and to areas affected by Hurricane Katrina at the request of the U.S. Postal Service. Full online access to all publications continues. Information on future deliveries will be available at a later date. Enjoy FREE access to JCC articles as selected by Editor, Anthony W. Czarnik. Submit your manuscript to JCC at the speed of chemistry with the ACS Paragon System The Journal of Combinatorial Chemistry is #3 in impact factor (4.197) among journals in the Medicinal Chemistry category publishing 100 or more articles. More citation data... Journal of Combinatorial Chemistry Volume 7 Issue 5 (September 12, 2005) Editor: Associate Editors / Editorial Advisory Board REPORTS The Removal of the t -BOC Group by Electrochemically Generated Acid and Use of an Addressable Electrode Array for Peptide Synthesis Karl Maurer, Andy McShea, Michael Strathmann, and Kilian Dill pp 637 - 640; (Report) DOI: Full: HTML PDF Heterogeneous Hydrogenation Reactions Using a Continuous Flow High Pressure Device Bimbisar Desai and C. Oliver Kappe

135. Collaborative Computational Projects - Home Page Links to chemistry, physics, and engineering codes, many in Fortran. http://www.ccp.ac.uk/

Collaborative Computational Projects Home CCPN Other Projects SRRTNet CECAM The Collaborative Computational Projects (CCPs), assist universities in developing, maintaining and distributing computer programs and promoting the best computational methods. They are funded by the UK's EPSRC, PPARC and BBSRC Research Councils. Each focuses on a specific area of research. - The electronic structure of molecules - Continuum states of atoms and molecules - Simulation of physical and electronic properties of surfaces and interfaces - Protein crystallography - Computer simulation of condensed phases - Quantum molecular dynamics - Computational studies of the electronic structure of solids - Biosequence and structure analysis - High Performance Computing in Engineering - Fibre and polymer diffraction - Powder and small molecule single crystal diffraction CCPN - A collaborative computing project for the NMR community back to top

136. Computer Physics Communications Program Library Contains over 1800 refereed programs in computational physics and physical chemistry which are described in the journal Computer Physics Communications published by Elsevier Science. http://cpc.cs.qub.ac.uk/

137. Laboratory For Computational And Applied Chemistry Molecular and engineering catalysis. Molecular modeling and drug design. http://lcac.ku.ac.th/

138. Other Cool Sites - Department Of Medicinal Chemistry A collection of links for chemists and students involved in organic, biochemical, computational, and/or medicinal chemistry research, maintained by Virginia Commonwealth University. http://www.phc.vcu.edu/othercoolsites.html

Home Pages of other Medicinal Chemistry Academic Programs American Chemical Society pages of interest , including the Division of Medicinal Chemistry Homepage and other chemical societies. Industrial Medicinal Chemistry Sites Computational Chemistry Related Sites Molecular Modeling Sites Crystallography related sites Medicinal chemistry and other related journals and periodicals Selected Organic Chemistry Sites Pharmacy related web pages Collection of general chemistry links Online lectures and courses of interest Web sites of Chemical and Scientific suppliers Career and Job Sites History of Medicinal Chemistry, Chemistry, and Pharmacy

139. Indextest.html Multidisciplinary research and engineering at the interface of biology, chemistry, physics, and computational biology http://bdiv.lanl.gov/

The url for the Bioscience Division at the Los Alamos National Laboratory has changed. Bioscience Division, external view Bioscience Division, internal only view Operated by the University of California for the National Nuclear Security Administration of the US Department of Energy. NOTICE: Information from this server resides on a computer system funded by the U.S. Department of Energy. Anyone using this system consents to monitoring of this use by system or security personnel. For complete conditions of use see mew@lanl.gov Last Modified: 01May03

140. SysChem - Home computational organic chemistry software for retrosynthesis and synthesis development. http://www.syschem.com

Company News SysChem introduces SystematiChem ™, an innovative new organic computational chemistry software system that redefines the process of organic chemical synthesis planning. SystematiChem encompasses a ground breaking new approach to the problems inherent to retrosynthesis. This represents the next evolutionary step for the research and development phases of the pharmaceutical and organic chemistry industries. SystematiChem ™ fills a critical niche in the organic synthesis planning and development process that until now could not be consistently accomplished with a computer-based system. Novel synthetic routes can now be efficiently identified to expedite the retrosynthesis process. Heretofore this had been a long, arduous process requiring skill and very often a significant degree of luck. July 01, 2005 - SysChem has partnered with Retro Solutions Consulting to provide novel solutions to sought after organic compounds. 2900 N Government Way, Suite 228, Coeur d'Alene ID 83815

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