61. TPR Home Page Materials chemistry and computational chemistry. (University of Hyderabad, India). http://202.41.85.161/~tpr/

62. Group Leader, Computational Chemistry - Dart Neuroscience | Gobiojobs.com Group Leader, Computational Chemistry Dart Neuroscience Posted by Gobiojobs.com. Posted date 2010-Oct-28. Location San Diego http://www.gobiojobs.com/index.php?post_id=3635

63. ScienceDirect - Tetrahedron Computer Methodology, Volume 3, Issue 6, Part 3, Pag Journal that ran from 1988 to 1990 and was a pioneer in electronic publishing in chemistry. It published articles about the application of computers to chemistry, with some emphasis on what later became known as chemoinformatics. http://www.sciencedirect.com/science/journal/08985529

Hub ScienceDirect Scopus Applications ... Go to SciVal Suite Username: Password: Remember me Not Registered? Forgotten your username or password? Go to Athens / Institution login Home ... Help All fields Author Advanced search Journal/Book title Volume Issue Page Search tips Tetrahedron Computer Methodology Publication History: Title discontinued as of 1991 About this Journal Shortcut link to this Title Your selection(s) could not be saved due to an internal error. Please try again. Added to Favorites [ remove Add to Favorites No next vol/iss Font Size: Add to my Quick Links Volume 3, Issue 6, Part 3, Pages 525-774 (1990) Three-dimensional chemical structure handling Edited by Yvonne C. Martin and Peter Willett = Full-text available = Abstract only Volume 3 (1990) Volume 3, Issue 6, Part 3 - selected pp. 525-774 (1990) Three-dimensional chemical structure handling Volume 3, Issue 6, Part 2 pp. 377-524 (1990) Volume 3, Issue 6, Part 1 pp. 305-375 (1990) Volume 3, Issue 5

64. Computational Chemistry Ab initio computational chemistry is considered to be one of the holy grails of computational science. The benefits to society range from lighter, stronger materials custom http://www.nist.gov/itl/vm/computational-chemistry.cfm

NIST Time NIST Home About NIST Contact Us ... Virtual Measurements Computational Chemistry Computational Chemistry Summary: Ab initio computational chemistry is considered to be one of the holy grails of computational science. The benefits to society range from lighter, stronger materials custom engineered for application-specific tasks, to expedited and improved drug discovery. Under this project NIST scientists develop metrology-based methods for analyzing the uncertainties associated with computational quantum chemistry. Description: Given the combinatorial possibilities for combining fundamental elements to create novel molecules, bench science experimentation is impractical as a wholesale means to discovery. By contrast, computational resources abound and thereby offer a possible alternative. However, this immense resource is undermined by the present ill-understood accuracy of quantum computational chemistry models and their algorithmic implementations. The long term goal of this project is to research and develop analysis and numerical tools to quantify uncertainties for computational quantum chemistry. Major Accomplishments: March 2009.

65. American Chemical Society A unit of the American Chemical Society. Includes newsletters, programs of past and future division meetings, and information on awards presented by the division. http://membership.acs.org/C/COMP/

proxytransport = "flash" // use client side proxy for cross domain Ajax ACS Journals CAS ACS Network ... American Chemical Society Error Page We're sorry. The page you have requested cannot be found. The server hosting these webpages has been retired, and many of the sites have been moved. Updated links can be found on www.acs.org for the following: Local Sections Technical Divisions Committees Regional Meetings If you need additional help in locating a website previously hosted on this server, please contact the ACS webmaster Top ^ Deutsch Security ... Help 2010 American Chemical Society

66. Computational Chemistry Today, coupledcluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules.......Product http://computationalchemistry.ismc2008.org/

67. Welcome To The Chen Group Electrospray ionization Tandem mass spectrometry, spectroscopy and dynamics, computational chemistry. http://www.chen.ethz.ch/

Welcome Home People Research Course Material ... Social Events We are glad you stopped by. Take a few minutes to meet the people and tour the labs . Please don't forget to write down a few references and check out some of our recent poster presentations. Peter Chen and Andreas Bach , our research focuses on the generation, characterization, and manipulation of reactive intermediates. The inherently multidisciplinary work leads to new insights in chemical reactivity, as well as applications in fields as diverse as drug discovery, homogeneous catalysis, and combustion chemistry. Contact Prof. Dr. Peter Chen Wolfgang-Pauli-Strasse 10 / HCI G209 News Link to the website with the expert report produced on behalf of the Executive Board of ETH Zurich dealing with the circumstances surrounding a case of data manipulation that occurred around ten years ago. Last update Contact Webmaster

68. Institute For Computational Molecular Science | College Of Science & Technology Computational chemistry group Temple University headed by Prof. Michael L. Klein. http://www.temple.edu/cst/icms/

Home Members Research Publications ... Contact $Id: index.m4 278 2010-08-06 15:38:52Z akohlmey $ $Id: icms.m4 199 2010-02-20 01:34:18Z akohlmey $ Our group applies principles from quantum mechanics and statistical thermodynamics to model molecular phenomena with computer simulations. We use or adapt existing software to perform ab initio electronic structure calculations, all-atom and coarse grained classical molecular dynamics and Car-Parrinello and Born-Oppenheimer ab initio molecular dynamics simulations. We also develop new techniques and program code for new hardware like GPGPUs and multi-core CPUs and specific complex problems, for example to enhance sampling of rare events, and develop parameters for realistic coarse grain modeling of meso-scale biophysical applications. Our simulations help interpret experimental results and gain understanding from a microscopic perspective. Thus we are collaborating with researchers from several multi-disciplinary research efforts.

69. National Service For Computational Chemistry Software The National Service for Computational Chemistry Software (NSCCS) provides access to software, specialist consultation, computing resources and software training to support UK http://www.nsccs.ac.uk/

National Service for Computational Chemistry Software Home About Us Using NSCCS News ... Help Home Home Quick Links NSCCS News Magellan News Magellan Status NSCCS User Guide ... Help on NSCCS Important News Print this page Welcome The National Service for Computational Chemistry Software (NSCCS) provides access to software, specialist consultation, computing resources and software training to support UK academics working across all fields of chemistry. Contact Us

70. The Karuso Group - Home Page Organic synthesis, NMR spectroscopy, computational chemistry, ecology, microbiology and biochemistry. http://www.chem.mq.edu.au/~vislab/index.html

ank you for visiting the web pages of the Karuso Research Group in the Department of Chemistry and Biomolecular Sciences Macquarie University . We are located centrally in the lower North Shore of Sydney NSW Australia . The campus is set in bushland and the Chemistry Department is at the gateway to the Macquarie Research Park. Built in 1997/8, the Chemistry Building is well equipped with modern labs and excellent research infrastructure. News New ARC funded PhD Scholarships are now available for the synthesis of novel fluorophores and for computaitonal chemistry. Please see information on Karuso Group Scholarships . Australian (and New Zealand) students can also apply for APA, APAI or MQRES Scholarhips. International students can apply for iPRS and MQRES Scholarships. Congratualtions to Sudhir for an elegant total synthesis of the marine natural product ageladine A published in Org. Lett. and cited in : "This is a very nice, exceptionally short synthesis starting from two fundamental building blocks proposed to be involved in the biogenesis of this marine metabolite," Weinreb comments. Our paper ( J. Agric. Food Chem., 2007

71. SGI - Solutions: Computational Chemistry Overview of SGI's solutions in the area of Computational Chemistry. Computational Chemistry for Drug Discovery and Materials Research. Computational chemistry helps predict http://www.sgi.com/solutions/research/chemistry.html

SGI Products Solutions Partners ... Worldwide A Trusted Leader in Technical Computing Solutions BioSciences Computational Biology Computational Chemistry for Drug Discovery and Materials Research ... Weather, Climate, and Environmental Forecasting Computational Chemistry for Drug Discovery and Materials Research Industry Brief Faster Results, More Discovery Large Memory Systems for Life Science Research (PDF 1.1M) Computational chemistry helps predict both the nature and function of new chemical compounds and materials. It has enhanced the quality of life by improving products from a variety of industries such as pharmaceuticals, plastics, microprocessors, glass, metal, paint, aerospace, and automobile. In drug discovery, effective use of computational chemistry shortens the development cycle for new drugs and provides pharmaceutical companies a competitive advantage with faster time to discovery and reduced costs. In materials research, initially a trial-by-error process, advances in laboratory chemistry techniques helped the field evolve into a rigorous experimental science. Today, significant advancements in software development, the ability to perform complex data analysis, and the ability to predict the properties of new chemical compounds and materials

72. Lanthanide Complexes Computational Chemistry Tutorials on how to perform quantum chemical calculations on coordination compounds of lanthanides using MOPAC 2009. http://www.sparkle.pro.br

Lanthanide Complexes Computational Chemistry Ab Initio Independent Review Tutorial ... Computational Chemistry of Complexes of Lanthanides Would you like to predict the structure and properties of your lanthanide complexes First optimize its geometry with the Lanthanide Complexes Sparkle Model , fully implemented in Mopac 2009. Lanthanide Complexes Sparkle Model calculations are hundreds of times faster than ab-initio ones, leading to geometries of comparable accuracy, especially for ligands with directly coordinating nitrogen or oxygen atoms. At the sparkle geometries, you can then proceed and carry out the higher level quantum chemical calculations you want! Due to the lanthanide series properties, knowledge of these geometries is essential for ligand field theory applications to complexes of lanthanides , especially for luminescence research. To run Lanthanide Complexes Sparkle Model calculations, simply download Mopac 2009 from Stewart Computational Chemistry free for academics! The Lanthanide Complexes Sparkle Model makes it feasible to search for ligands in a combinatorial manner for the a priori computer aided molecular design of: highly luminescent complexes of lanthanides , contributing to the chemistry of material science;

73. 19th Conference On Current Trends In Computational Chemistry (CCTCC) We are pleased to announce and to invite you to attend the 19 th Conference on Current Trends in Computational Chemistry . This symposium http://cctcc.ccmsi.us/

HOME PROGRAM REGISTRATION ABSTRACTS ... ARCHIVE We are pleased to announce and to invite you to attend the 19 th Conference on Current Trends in Computational Chemistry ( CCTCC ). This symposium, organized by Jackson State University , covers all areas of computational chemistry as well as quantum chemistry. This year the 19 th CCTCC will be held at the Hilton Jackson Hotel The format consists of a series of (invited) plenary lectures and poster presentations on Friday and Saturday covering applications as well as theory. As suggested by Professor John Pople, several years ago we inaugurated a new tradition for the second decade of our conferences. Starting with the 11 th CCTCC each meeting is featuring a talk named after eminent computational chemists. This year the ninth presentation in this series will be given by Professor Don Truhlar from the University of Minnesota, The 19

74. Software Archive of chemistry software for Unix, MS-DOS, Windows, Mac. Includes source code in most cases. http://www.ccl.net/cca/software/

http://www.ccl.net/cca/software/index.shtml CCL software software AIX DEC-ALPHA LINUX ... ls-lR Page supported by: Computational Science Engineering Online ... a laboratory ... for scientific computing This is a gateway to the archives of software (and tips on software use/installation) that accummulated on CCL over the years, initially as an FTP site. The software is organized by platform/operating system on which it runs. While some software is of historical value only, new additions are being submitted by the CCL community. Please upload software using guidelines at: http://server.ccl.net/chemistry/aboutccl/contributing and grow this archive. It is especially important now, when scientific software became a commodity. Software and the source code has important educational and practical value. Even short software utilities or scripts can be very helpful and can seed further enhancements and new development. Share and use, and we will all be better off... Click on the directory name on the left to see what is available. Name Last modified Size Description AIX 17-Nov-1996 Directory Software for AIX machines/workstations DEC-ALPHA 02-Dec-1994 Directory Software for DEC-Alpha platform 21-Mar-1994 Directory JAVA 19-Jun-2006 Directory Software in JAVA LINUX 18-May-2006 Directory Software for x86 Linux MAC 2-Feb-1997 Directory Software for the Macintosh MATLAB 13-Jul-2008 Directory Software written for MATLAB environment (MATLAB is a product of MathWorks) MS-DOS 26-Jun-2001 Directory Software for MS-DOS MS-WIN3 18-Mar-1998 Directory

75. Gordon Conferences On Computational Chemistry Gordon Research Conference on Computational Chemistry Welcome. If you want to attend a Gordon Research Conference (GRC) on Computational Chemistry or if you have attended one http://www.chem.iupui.edu/rcc/grccc.html

Gordon Research Conference on Computational Chemistry Welcome. If you want to attend a Gordon Research Conference (GRC) on Computational Chemistry or if you have attended one in the past, this website is designed for you. The next conference Past conferences Organizers Date and place Program Conference reports Group photos Other photos Historical narrative of the conferences General information about Gordon Research Conferences ...MEP NDDO FF PLS DFT MO ANN GA MC... ...GUI MM PCA CPK SCF GTO SMILES MD PDB Through the links on this webpage you can see programs of past conferences, conference reports, and photos taken at the biennial conferences. The photos represent a pictorial history of the participants. For identification of individual participants in the group photographs through 1998, see the chapter entitled "History of the Gordon Research Conferences on Computational Chemistry" by D. B. Boyd and K. B. Lipkowitz, in Reviews in Computational Chemistry , K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 2000, Vol. 14, pp. 399-439. This chapter also reproduces the 1986 and 1988 programs. The GRC office website has the programs since 1994, although these lack full details for the early conferences. Hence, we provide full details of the programs for early conferences below; these are labeled "Chair's program". We also provide information about the poster papers, which has not previously been available online.

76. Parallel Quantum Solutions - Turnkey Computational Chemistry Linux Clusters Manufactures parallel computers for high-performance computational chemistry. http://www.pqs-chem.com/

77. Viewmol An open-source graphical front end for computational chemistry programs such as Gaussian, Gamess, and Mopac. Available for Linux, FreeBSD, Mac OS X, and other Unices. http://viewmol.sourceforge.net/

Viewmol is hosted by Overview Getting Viewmol Documentation Examples Screenshots Overview What is Viewmol ? Commercial quality software based on Viewmol, the Materials and Processes Simulations (MAPS) platform, with extended functionality and open interfaces has been developed by Scienomics and is available by contacting info@scienomics.com . MAPS is compatible with Viewmol, for example, with respect to input and output filters. What can I do with Viewmol ? Building and editing of molecules Visualization of the geometry of a molecule as wire frame, stick, ball-and-stick, or CPK models Tracing of a geometry optimization or a MD trajectory Animation of normal vibrations or to show them as arrows Drawing of IR, Raman, and inelastic neutron scattering spectra Drawing of an MO energy level or density of states diagram Drawing of basis functions, molecular orbitals, and electron densities Drawing of properties defined on a grid Display of forces acting on each atom in a certain configuration Calculation of thermodynamic quantities for molecules and reactions between them Drawings generated by Viewmol can be saved as TIFF, PNG, HPGL, or PostScript files

78. Computational Chemistry If you do not see a shockwave movie below, then you need 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

79. Match Home Page Contents, some abstracts and sections online. http://www.pmf.kg.ac.rs/match/

Founded by: O.E. Polansky+ in 1975 Aims and scope MATCH Communications in Mathematical and in Computer Chemistry publishes papers of original research as well as reviews on chemically important mathematical results and non-routine applications of mathematical techniques to chemical problems. A paper acceptable for publication must contain non-trivial mathematics or communicate non-routine computer-based procedures AND have a clear connection to chemistry ISSN: Publication frequency: 2 volumes per year, each with 3 issues Address: Prof. Ivan Gutman (MATCH) Faculty of Science P. O. Box 60 Kragujevac Serbia e-mail: match@kg.ac.rs Editor-in-Chief: Ivan Gutman (Kragujevac) Editors: Alexandru T. Balaban (Galveston, USA), Andre Dreiding (Zurich, Switzerland), Patrick W. Fowler (Sheffield, UK), Ivan Gutman (Kragujevac, Serbia), Adalbert Kerber (Bayreuth, Germany), Douglas J. Klein (Galveston, USA), Nikolay S. Zefirov (Moscow, Russia) Editorial Board: Ali Reza Ashrafi (Kashan, Iran), Mario N. Berberan-Santos

80. Computational Chemistry Group Homepage The Computational Chemistry Group develops, validates and applies computational chemistry methods for estimating and predicting the chemical and physical properties of http://www.nist.gov/mml/chemical_properties/computational/index.cfm

NIST Time NIST Home About NIST Contact Us ... Chemical and Biochemical Reference Data Division Computational Chemistry Group Computational Chemistry Group Welcome The Computational Chemistry Group develops, validates and applies computational chemistry methods for estimating and predicting the chemical and physical properties of molecules; evaluates new theories, models, estimation methods, and computational techniques for the study of physical-chemical properties of molecules, including thermochemistry, kinetics, reaction mechanisms as well as electrical, magnetic and optical properties of materials; compiles and disseminates comparisons of computational predictions with experimental measurements to provide a framework upon which to establish the accuracy and precision of computational methods; and develops resources to provide guidance to researchers in industry, academia and national laboratories in the use of computational chemistry methods. Programs/Projects Connecting Thermodynamic and Dynamic Properties of Bulk and Confined Fluids Density Functional Tight Binding Methods Explosives Decomposition Chemistry Peptide Ion Fragmentation — Proteomics is an emerging technology that promises instant diagnoses of disease based upon characteristic molecular "markers." The primary analytical tool is tandem mass spectrometry. … Solvation Thermodynamics Understanding Protein Solution Phase Behavior via Coarse-Grained Modeling Virtual Measurements Selected Publications Molecular Dynamics Study of Surface-Tethered S(CH CH O) CH^d3: Helix Formation and Thermal Disorder ... Pair Correlation Functions in Mixtures of Lennard-Jones Particles Products and Services

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