101. ECCC7 - Electronic Computational Chemistry Conference - April 2001 The Seventh Electronic computational chemistry Conference (ECCC7) was held from April 2 through April 30, 2001, entirely on the Internet at http//eccc7.cooper http://www.cooper.edu/engineering/chemechem/ECCC7/

The Seventh Electronic Computational Chemistry Conference (ECCC7) was held from April 2 through April 30, 2001, entirely on the Internet at http://eccc7.cooper.edu . The conference was hosted by the Chemistry Department , the Computer Center and the School of Engineering of the Cooper Union for the Advancement of Science and Art The ECCC's are multidisciplinary and cover all aspects of computational chemistry, biology, and chemical engineering, as well as computational atomic and molecular physics. Participants were able to view articles and discuss them entirely through a web browser. A history of the ECCC is accessible here. The conference discussions are not archived, but the following list of links to offsite presentations has been preserved. Also, authors who subsequently published their work in the Internet Journal of Chemistry have an IJC link placed after the authors' names. Please note that although all abstracts of all presentations were peer-reviewed, only those presentations which were subsequently published in IJC were completely peer-reviewed. The ECCC7 Scientific Organizing Committee consisted of: Robert Topper, Cooper Union (Chair)

102. Institution Authentication Form Michael Bukatin Papers in computational chemistryMy Papers in computational chemistry. The following papers result from my work under the supervision of Dr. Alex Rashin on continuum http://journals.ohiolink.edu/cgi-bin/sciserv.pl?collection=journals&journal=0192

103. 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

104. Nanotechnology Conference - 2002 International Conference On Computational Nanos An interdisciplinary integrative forum on nanotechnology computational efforts in the Biology, chemistry, Physics and Materials fields. San Juan, Puerto Rico. http://www.cr.org/ICCN2002

Welcome Program Announcement Author Information Organization ... Sponsors ICCN 2002 696 San Ramon Valley Blvd. Suite 423 Danville, CA 94526-4022 PH: (925) 901-4959 FAX:(509) 696-6416 wenning@cr.org CR.ORG Call for Papers 1.3 MB PDF Welcome to the 2002 International Conference on Computational Nanoscience and Nanotechnology April 22-25, 2002 San Juan Puerto Rico USA An Interdisciplinary Integrative Forum on Nanotechnology Computational Efforts in the Biology, Chemistry, Physics and Materials fields. In Association with Advance Conference Technical Program Workshop on Compact Modeling Presentation Slides Conference Venue: San Juan, Puerto Rico, U.S.A. Located on the Condado Beach, 10 minutes from the airport with easy and organized access to Old and new San Juan, El Murro Fort, El Yunqua Rain Forest National Park , Camuy Caverns, Arecibo Observatory , Bacardi Rum Distillery, San Juan Business district, Shopping and Dining venues, Theater and Nightlife, Historical and Cultural landmarks. Sponsored and Endorsed by: DARPA APS SIAM Sloan Foundation IEEE-EDS TIMA-CMP EPFL ISTEC ACRS NSTI Mintz Levin Cohn Ferris Glovsky and Popeo, P.C.

105. 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/

106. 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

107. 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

108. 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.

109. 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

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 Prof. Ana M. Lobo Chemistry of Natural Products Prof. S. Prabhakar Organic Synthesis RESEARCH MEMBERS SINTOR LINKS ... VISITORS (since 21.02.2004) IE 5.0+, N6+, SCR.RES 1024x768 Background DNA and staurosporine molecule Webmaster Vasco D. B. Bonifácio

110. Computational Organic Chemistry Solutions For Drug Discovery, Retrosynthesis, An computational organic chemistry software for retrosynthesis and synthesis development. http://www.syschem.com

SysChem, Inc. 2900 N Government Way, Suite 228 Coeur d'Alene ID 83815 Phone: +1.866.SYS.CHEM (1.866.797.2436) Email: request@syschem.com SystematiChem ™ is an innovative new organic computational chemistry software system that will redefine the process of organic chemical synthesis planning. SystematiChem ENTER HERE

111. Nanotechnology Conference - ICCN2001 WELCOME An interdisciplinary integrative forum on nanotechnology computational efforts in the Biology, chemistry, Physics and Materials fields. Hilton Head Island, South Carolina, USA. http://www.cr.org/ICCN2001

Conference Technical Program Add your e-mail address to the Applied Computational Research Society mailing list Email: Conference Author Info Registration Venue ... Applied Computational Research Society

112. 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/

113. 2003 International Conference On Computational Nanoscience And Nanotechnology, I Third International Conference on computational Nanoscience and Nanotechnology. Interdisciplinary forum on nanotechnology computational efforts in the fields of Biology, chemistry, Physics and Materials. San Francisco, CA, USA; 2327 February 2003. http://cr.org/ICCN2003

Welcome Program Organization Author Information ... Sponsors ICCN 2003 696 San Ramon Valley Blvd. Suite 423 Danville, CA 94526-4022 PH: (925) 901-4959 FAX:(509) 696-6416 wenning@cr.org CR.ORG Call for Papers (PDF Welcome to the Third International Conference on Computational Nanoscience and Nanotechnology February 23-27, 2003 Grand Hyatt San Francisco San Francisco California USA An Interdisciplinary Integrative Forum on Nanotechnology Computational Efforts in the Biology, Chemistry, Physics and Materials fields. Conference Technical Program In Association with Sponsored and Endorsed by: Defense Advanced Research Projects Agency ASME Nanotechnology Institute Society for Industrial and Applied Mathematics TIMA-CMP Swiss Federal Institute of Technology Ibero-American Science and Technology Education Consortium American Institute of Chemical Engineers UC-Davis, Department of Applied Science Accelrys, Inc. ANSYS, Inc. Ardesta, LLC COMSOL, Inc. Coventor, Inc. Larta MEMSCAP Motorola, Inc. NanoBusiness Alliance Computational Publications Nano Science and Technology Institute Applied Computational Research Society ACRS publications Nanotechnology Nanoscience Microsystems Featured sponsors Complete list of sponsors Save on registration Register for ICCN or MSM before December 24, 2002 and save $50.

114. 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

115. 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.

116. (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.

117. 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 Research Research Publications Links Introduction Site under construction Nederlands phonebook chemistry FEW VU site map search webmaster If you spot a mistake, please e-mail the maintainer of this page. Your browser does not fully support CSS. This may result in visual artifacts.

118. Molecular Mining Corporation Genomics, proteomics, combinatorial chemistry, computational science and machine learning for drug discovery. http://www.molecularmining.com/

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119. Chemistry Department - Master's Degree In Chemistry A graduate program in chemistry featuring research in computational, organic, polymers, physical, analytical, and biochemistry. http://chemistry.uncc.edu/grad/

UNC Charlotte Department of Chemistry Chemistry Menu Faculty/Staff Undergraduate Program Graduate Program Courses ... UNC-Charlotte Graduate Degree Program NEW! Graduate Tuition Waived Contact Dr. Jordan Poler for details NEW! Gary Howard Research Fellowship NEW! Everett Foundation Fellowship Master's Degree Program: 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: Regional Analytical Chemistry Laboratory (RACheL) . A Master of Science in chemistry is an excellent terminal degree in preparation for careers in chemical research, pharmaceutical chemistry, textile chemistry, food chemistry, and power industries. A master's degree (M.S) in chemistry may also serve as a useful step toward professions such as medicine, pharmacy, industrial hygiene, and patent law, and toward further study in chemistry, physics, biology, and other scientific and engineering disciplines. Graduate students from this program thrive in a variety of career paths.

120. 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: 7th March 2001) ... 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 Datestamp: 2001-03-07 alife@eeng.dcu.ie

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