141. (Israel) Weizmann Institute Of Science, Rehovot The Carl F. Gauss Minerva Center for Scientific Computation. New fundamental computational approaches in physics, chemistry, applied mathematics and engineering, introducing, in particular, advanced multiscale (multi-resolution) and parallel-processing methods. http://www.wisdom.weizmann.ac.il/~achi/gaussctr.html

The Carl F. Gauss Minerva Center for Scientific Computation Achi Brandt, Director The Gauss Center was officially inaugurated in the fall of 1993, thanks to a generous endowment from the Ministry for Science and Technology (BMFT) of the Federal Republic of Germany, through the joint committee for German-Israeli cooperation (Minerva). Its objective is to act as a catalyst for the development of new fundamental computational approaches in physics, chemistry, applied mathematics and engineering, introducing, in particular, advanced multi-scale (multi-resolution) and parallel-processing methods. The Gauss Center interacts with many fields of application, contributing to the transfer of algorithmic ideas back and forth among widely varying types of problems. It offers workshops, short courses, temporary supervision and graduate studies for full-time students, guest students, and visiting scientists. The Gauss Minerva Center's technical report series is available for downloading. So is also a detailed survey paper of all the current projects, briefly listed below.

142. TSA-4: Air Quality The team is part of the Technology Safety Assessment (TSA4) Division of the LANL. The air quality team works with meteorological, air chemistry, plume dispersion, computational fluid dynamics, and emissions models. The site includes model descriptions as well as the names, email addresses and functions of all the key personnel. http://www.lanl.gov/orgs/d/d4/aquality/airquality.html

Air Quality Projects Chile DOE Chem-Bio El Paso/Ciudad Juarez Mexico City ... Contact Persons The air quality team works with meteorological, air chemistry, plume dispersion, computational fluid dynamics (CFD), and emissions models. We have been involved in a number of applied urban air quality projects (e.g., Mexico City, El Paso/Ciudad Juarez) and plume dispersion modeling efforts (e.g., Chilean smelters, Dallas toxic release). In the Chem-Bio Transport and Fate Program, we are part of a multi-group team linking together CFD and atmospheric transport models to cover plume dispersion from building to urban to meso scales. As part of this effort, a "virtual planner" is being developed to visualize plume dispersion in a GIS-like graphical user interface. As part of the Urban Security Project, we are working on linking together air and water transport models in order to follow pollutants through the complete urban system. Other current research efforts include developing urban canopy parameterizations for use in mesoscale models, constructing a puff meander model for computing concentration fluctuations, producing a real-time tailpipe emissions model to compute effluents from individual cars on a second-by-second basis, deriving simple urban parameterizations for dispersion models, and modifying turbulence parameterizations for use in CFD models applied to flow around buildings.

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

144. Wavefunction, Inc. of molecular mechanics and quantum chemical calculations on your chemistry research. and sophisticated computational algorithms, Spartan provides http://www.wavefun.com/

Spartan is a potent software tool that applies the power of molecular mechanics and quantum chemical calculations on your chemistry research. With state-of-the-art visualization and sophisticated computational algorithms, Spartan provides pharmaceutical and biotechnology organizations with key data supporting target identification and validation, lead selection and optimization, and process development. Click Here to register for one of our 2005 Academic Workshops! A set of intuitive builders and import/export options enable the simple construction and analysis of a wide variety of chemical systems. While Spartan's high-accuracy computational models elicit molecular properties supporting research for a multitude of chemistry disciplines, the software is so easy to use that it has become the dominant molecular modeling application used in the modern chemistry curriculum. Free 15 day evaluation of Wavefunction's Desktop Software!

145. Molecular Structure Laboratory The laboratory deals with molecular structure by employing both experimental techniques, such as Xray crystallography, and the methods of computational and quantum chemistry. http://faculty.virginia.edu/molecular-structure/

Dr. Michal Sabat, Laboratory Director Phone: (434)-924-7862 E-mail: ms5c@virginia.edu Created in 1990, the laboratory deals with all aspects of molecular structure by employing both experimental techniques, such as X-ray crystallography, and the methods of computational chemistry, including molecular mechanics, molecular dynamics and quantum chemical calculations. The laboratory consists of two units: The X-ray diffraction facility The molecular modeling laboratory Above: Structure of a (G.A) DNA hairpin. Molecular dynamics calculations (AMBER 6) were performed by Michael Keller, who is currently researching the effects of zinc (II) on the stability of various DNA hairpins. Above: Structure of a platinated DNA G.GC triplex. Molecular dynamics calculations (AMBER 5) were performed by Evan Kransdorf, presently in the MD/PhD program at the Virginia Commonwealth University School of Medicine. Address: Department of Chemistry University of Virginia McCormick Road Charlottesville, VA 22904

146. Wiley InterScience: Journal Home - International Journal Of Quantum Chemistry Publishes original papers with emphasis on formal and computational quantum mechanics and its application to the theory and modeling of the structure and dynamics of atoms, molecules, and condensed matter. http://www3.interscience.wiley.com/cgi-bin/jhome/29830

@import url(http://download.interscience.wiley.com/freeflow/css/wis.standards.css); Skip to Content If you are seeing this message, you may be experiencing temporary network problems. Please wait a few minutes and refresh the page. If the problem persists, you may wish to report it to your local Network Manager. It is also possible that your web browser is not configured or not able to display style sheets. In this case, although the visual presentation will be degraded, the site should continue to be functional. We recommend using the latest version of Microsoft or Mozilla web browser to help minimise these problems. Home CHEMISTRY Computational Chemistry and Molecular Modeling International Journal of Quantum Chemistry See Also: International Journal of Quantum Chemistry 1967-1995 Get Sample Copy Recommend to Your Librarian Save Title to My Profile ... Set E-Mail Alert var homepagelinks = new Array( new Array("Journal Home","/cgi-bin/jhome/29830",""), new Array("Issues","/cgi-bin/jtoc/29830/",""), new Array("Early View","/cgi-bin/jeview/29830/","e"), new Array("","","s"), new Array("Product Information","/cgi-bin/jabout/29830/ProductInformation.html",""), new Array("Editorial Board","/cgi-bin/jabout/29830/EditorialBoard.html",""), new Array("For Authors","/cgi-bin/jabout/29830/ForAuthors.html",""), new Array("Subscribe","/jcatalog/subscribe.jsp?issn=0020-7608",""), new Array("Advertise","/cgi-bin/jabout/29830/Advertise.html",""), new Array("Contact","/cgi-bin/jabout/29830/Contact.html",""), new Array("Online Submission","http://mc.manuscriptcentral.com/qua",""), new Array("","","x") ); writeJournalLinks("", "29830");

147. Improved Outcomes: Home - Software For Gene Expression (microarray) And Proteomi Genomics, proteomics, combinatorial chemistry, computational science and machine learning for drug discovery. http://www.molecularmining.com/

Bioinformatics Products Order Download ... Site Map Welcome to Improved Outcomes Software Improved Outcomes Software (IOS) is pleased to announce the release of GeneLinker(TM) Gold and Platinum 4.6, new versions of the award-winning Gene Expression and Proteomics Analysis Software products. See the full press release for more details. This is also the first release of GeneLinker by Improved Outcomes Software Inc. (following Predictive Patterns Software Inc.'s merger with Visible Bytes Software Inc.). These new releases focus primarily on importing and analyzing protein biomarker data. The previously released Protein Biomarker Package has been improved and integrated into the latest versions of the products. GeneLinker's Protein Biomarker Package combined with GeneLinker Platinum's advanced prediction capabilities make this the ideal product for discovering clinically relevant patterns and have been successfully used to analyze data from a number of different platforms including Ciphergen ProteinChip(R) platform as well as Advion's Nanomate(R) but can be used on any two column spectral data files that contain m/Z in the first column and channel intensity in the second column. As well as improved Proteomics Import Scripts, scripts have been added to import p-value spectrum data to allow exported p-values from ANOVA experiments to be re-imported, enabling novel visualization of channels that best distinguish between different classes (see

148. Molecular Modelling Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic chemistry. Links to background and supplemental information. http://origin.ch.ic.ac.uk/local/organic/mod/

c) Henry Rzepa. 1995-2003.

149. UNC Charlotte - Department Of Chemistry A graduate program in chemistry featuring research in computational, organic, polymers, physical, analytical, and biochemistry. http://chemistry.uncc.edu/grad/

@import "/css/css_main.css"; University of North Carolina Charlotte Department of Chemistry General Information Department Contacts Directions Faculty/Staff Directory ... UNC Charlotte Interdisciplinary Ph.D. Programs (With Chemistry Faculty) BioTechnology and Biomedical Optics Materials Science Electrical Engineering ... Graduate Student Manual(PDF) Graduate Degree Program NEW! Graduate Tuition Waived! Contact Dr. Brian Cooper for details NEW! Gary Howard Research Fellowship NEW! Everett Foundation Fellowship The Department of Chemistry offers a research based Master of Science (M.S.) degree. This master's degree requires successful completion of two advanced graduate chemistry courses, regular participation in Chemistry Department seminar programs, and a research thesis based on original research carried out under the direction of a member of the graduate faculty. Students choose a research advisor during their first semester in the Master's program and are encouraged to begin hands-on laboratory work as early as possible. Graduate students select a research thesis committee for additional guidance and have several opportunities to display their research progress to their M.S. committee members and peers. Overview: Web Design: DRWilliams Department of Chemistry - UNC Charlotte

150. Chemistry 1998 for his development of the densityfunctional theory , for his development of computational methods in quantum chemistry http://nobelprize.org/chemistry/laureates/1998/

HOME SITE HELP ABOUT SEARCH ... EDUCATIONAL The Nobel Prize in Chemistry 1998 "for his development of the density-functional theory" "for his development of computational methods in quantum chemistry" Walter Kohn John A. Pople 1/2 of the prize 1/2 of the prize USA United Kingdom University of California Santa Barbara, CA, USA Northwestern University Evanston, IL, USA b. 1923 (in Vienna, Austria) b. 1925 d. 2004 The Nobel Prize in Chemistry 1998 Press Release Presentation Speech Illustrated Presentation ... Other Resources The 1998 Prize in: Physics Chemistry Physiology or Medicine Literature ... Economic Sciences Find a Laureate: Nobelprize.org Get to know all 770 Prize Winners! » Games and Simulations » SITE FEEDBACK ... TELL A FRIEND Last modified April 14, 2005

151. Welcome To The Lobo-Prabhakar Research Group chemistry of natural products. Chemical carcinogenesis. Mechanisms of biologically important reactions. Synthesis of farmacologically active compounds. Hemisynthesis. computational organic chemistry. Development of new synthetic methods and reagents for organic synthesis. http://www.cqfb.fct.unl.pt/qoa/lpg.html

visitors since 21.02.2004 LOBO-PRABHAKAR RESEARCH GROUP Applied Organic Chemistry Section Chemistry Department Faculty of Sciences and Technology New University of Lisbon Quinta da Torre, 2829 MONTE DE CAPARICA - Portugal MEMBERS RESEARCH SEMINARS PHOTOS ... DIA DA QUIMICA NEWS [staurosporine] National Geographic - Portugal "Sinais de Fumo" - Entrevista com a Prof. Ana M. Lobo AMONET Associação Portuguesa de Mulheres Cientistas Estímulo à Excelência Award 2004 Prof. Ana M. Lobo and Prof. S. Prabhakar awarded NatProdNET Natural products NETWORK IE 5.0+ , SCR.RES 1024x768 Webmaster Vasco Bonifácio

152. The DCU Artificial Life Laboratory [Home] Page focused on exploring the synthesis of basic Autopoietic Agents in computer created virtual computational structures (Virtual chemistry). http://www.eeng.dcu.ie/~alife/

The DCU Artificial Life Laboratory [Home] Director: Dr. Barry McMullin (Last updated: 24th September 2004) ... I do not really believe that we shall succeed in creating life artificially; but after having reached the moon and landed a spaceship or two on Mars, I realize that this disbelief of mine means very little. But computers are totally different from brains, whose function is not primarily to compute but to guide and balance an organism and help it to stay alive. It is for this reason that the first step of nature toward an intelligent mind was the creation of life, and I think that should we artificially create an intelligent mind, we would have to follow the same path. Karl Popper Introduction People Research ... Bibliography Barry McMullin 2004-09-24

153. ScienceDirect - Computational Biology And Chemistry - List Of Issues Publishes original papers and reviews in all areas of computational life sciences, such as nucleic acid and protein sequence research, molecular evolution, molecular genetics (functional genomics and proteomics), theory and practice of either biologyspecific or chemical-biology-specific modeling, and structural biology of nucleic acids and proteins. http://www.sciencedirect.com/science/journal/14769271

Register or Login: Password: Athens/Institution Login Quick Search: within This Journal All Journals All Full-text Sources Computational Biology and Chemistry Bookmark this page as: http://www.sciencedirect.com/science/journal/14769271 Formerly known as Volume 29 Volume 29, Issue 4 , Pages 259-308 (August 2005) Volume 29, Issue 3 , Pages 183-258 (June 2005) Volume 29, Issue 2 , Pages 83-181 (April 2005) Volume 29, Issue 1 , Pages 1-82 (February 2005) Volume 28 Volume 27 Alert me when new Journal Issues are available Add this journal to My Favorite Journals Sample Issue Online More Publication Info Information for Authors Contact Us ... Elsevier B.V.

154. Computational, Theoretical And Quantum Chemistry Resources Resources of computational, Theoretical and Quantum chemistry, including Research Groups, Conferences and General Resources. http://home.nas.net/~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

155. Center For Computational Quantum Chemistry Offers information about the center and its group members. http://zopyros.ccqc.uga.edu

156. Elsevier.nl - De Pagina Kan Niet Worden Weergegeven Publishes studies utilizing most scientific technologies including molecular biology, cell biology, immunochemistry, structural biology, computational biology, theoretical biology, and macromolecular chemistry where the subject is extracellular matrix or is substantially related to matrix and its biological role. http://www.elsevier.nl/locate/matbio/?menu=cont&label=Table

157. Theoretische Chemie - Faculteit Der Exacte Wetenschappen - Vrije Universiteit Am Density functional quantum chemistry, molecular response properties, and computational studies of chemisorption and catalysis. http://www.chem.vu.nl/tc/index-en.html

Theoretical Chemistry General Introduction Vacancies People Scientific staff Ph.D students Alumni Education Courses (Ba - Ma) Undergraduate projects TC cluster Research Research Publications Links Introduction Site under construction Nederlands phonebook chemistry FEW VU site map search webmaster If you have any comments, please e-mail the maintainer of this page. Your browser does not fully support CSS. This may result in visual artifacts.

158. Bioscience Division | Worldview Fosters research at the interface of biology, chemistry, physics, and computational biology to create and discover frontier science and technology that benefit national security, public health, and the environment. http://bioscience.lanl.gov/

HOME SCIENCE Research Programs and Facilities DIVISION LEADERSHIP ... JOB OPENINGS Bioscience Division integrates biology, chemistry, physics, and computational sciences to build a strong scientific and technological base for addressing the complex problems that face the nation. Operated by the University of California for the National Nuclear Security Administration , of the US Department of Energy Contact us: Bioscience Webmaster Last Modified: April 1, 2004

159. First Principles Research Ab initio quantum chemistry and computational studies of superconductors. 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

160. CCCBDB Web Site Is Down List of molecules for which various quantum chemistry methods give poor agreement with experimental results. Also recommends alternative computational methods that give better results. http://srdata.nist.gov/sicklist/

SickList Web Site The SickList Web Site is temporarily down. We apologize for any inconvenience that this may cause. Please check back later. Thank you.

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