21. Aqueous Process Simulations, Water Chemistry, Brine, Scale Control, Corrosion, C Simulation calculations and software to compute the chemistry of water-based processes. http://www.apsiminc.com

AQSim Get solutions to water-based chemical processes Buy OLI software Visit OLI support website Learn about OLI technology 2010 OLI Simulation Conference Conference details> OLI electrolytes training Tricks of the Trade *web* OLI Analyzer 1-day course in two 3.5 hour sessions 2010 training schedule is here! Understand and solve electrolyte process chemistry applications Access OLI software Equilibrium-based electrolyte thermodynamics, delivered in a simple-to-learn and simple-to-use interface, or "under the hood" as a property method in most major flowsheet simulators Get consulting help Process simulation studies for electrolyte processes, with results delivered via reports, spreadsheets, and presentation - or as cases within the OLI software Learn about electrolytes Comprehensive training in electrolyte modeling basics and also in the Chemistry of brine production, offered at OLI (NJ USA) or onsite

22. Computational Chemistry: Definition From Answers.com The use of calculations to predict molecular structure, properties, and reactions. http://www.answers.com/topic/computational-chemistry

23. Der Pharma Chemica Open-access journal of medicinal chemistry, pharmaceutical chemistry and computational chemistry. http://derpharmachemica.com/

24. Introduction To Computational Chemistry Table of Contents. Introduction; Ab Initio; Semiempirical; Modeling the solid state; Molecular Mechanics; Molecular Dynamics; Statistical Mechanics; Thermodynamics http://www.ccl.net/cca/documents/dyoung/topics-orig/compchem.html

Introduction to Computational Chemistry David Young Cytoclonal Pharmaceutics Inc. Table of Contents Introduction Ab Initio Semiempirical Modeling the solid state ... Further information Introduction Recent years have seen an increase in the number of people doing theoretical chemistry. Many of these newcomers are part time theoreticians, who work on other aspects of chemistry as well. This increase has been facilitated by the development of computer software which is increasingly easy to use. It is now easy enough to do computational chemistry that you do not have to know what you are doing to do a computation. As a result, many people don't understand even the most basic description of how the calculation is done and are therefore sucessufully doing a lot of work which is, frankly, garbage. Many universities are now offering classes, which are an overview of various aspects of computational chemistry. Since we have had many people wanting to start doing computations before they have had even an introductory course, this document has been written as step one in understanding what computational chemistry is about. Note that this is not intended to teach the fundamentals of chemistry, quantum mechanics or mathematics, only most basic description of how chemical computations are done. The term theoretical chemistry may be defined as the mathematical description of chemistry. The term

25. Schlegel Research Group Home Page Computational chemistry. http://chem.wayne.edu/schlegel/

Schlegel Research Group Department of Chemistry, Wayne State University 5101 Cass Av., Detroit, Michigan, USA, 48202-3489 Rooms 371, 379, Chemistry Bldg. Phone: Office (313) 577-2562, Student Office (313) 577-2546, Fax: (313) 577-8822 Research CV and Publications Presentations Software ... Related Links Research Overview With theoretical calculations it is possible to investigate details of chemical reactions and molecular properties that are often difficult to study experimentally. Molecular orbital computations can be used to explore potential energy surfaces for reactions, determine equilibrium geometries, locate transition states, follow reaction paths and choose between different proposed reaction mechanisms. Heats of formation, NMR spectra, vibrational spectra and a variety of molecular properties can also be calculated reliably by ab initio molecular orbital methods. These calculations are particularly useful for highly reactive molecules and unstable intermediates that are problematic to observe experimentally. Our lab is involved in both the development and the application of new methods in ab initio molecular orbital (MO) methods. The development efforts are centered around analytical energy derivatives and the use of these derivatives to explore potential energy surfaces. Over the past 25 years, our group and others have developed efficient computer programs to calculate energy derivatives for a variety of levels of ab initio MO theory. Our current efforts include the development of new algorithms using derivatives for geometry optimization, searching for transition states, and following reaction paths. We have also developed efficient code to compute classical trajectories for molecular dynamics directly from the MO calculations. To aid in the study of radicals, we have formulated spin projection methods to obtain more accurate energetics for open shell systems.

26. Minnesota Computational Chemistry Minnesota Computational Chemistry Home Page Laura Gagliardi Development of multiconfigurational quantum chemical methods modeling of systems containing heavy elements http://comp.chem.umn.edu/

M innesota C omputational C hemistry ( The MC Group ) Recent Research NETSteps News MC Program ... Chris Cramer "We Model Everything." group Laura Gagliardi Development of multiconfigurational quantum chemical methods: modeling of systems containing heavy elements; electronic spectroscopy; new molecules and novel chemical bonds; combining quantum chemistry and molecular dynamics to simulate highly charged ions in solution. Development of the MOLCAS package. group Jiali Gao Molecular simulation, hybrid QM/MM methods, enzyme reactions. group Ilja Siepmann Modeling of complex chemical systems by particle-based simulations. Development of efficient Monte Carlo algorithms and of transferable force fields. Applications to microheterogeneous fluids, green solvents, chromatographic systems, pharmaceutical solids, Earth materials, and atmospheric nucleation. group Don Truhlar Quantum mechanical effects in reaction dynamics, quantum photochemistry, quantum thermochemistry, multi-scale methods, solvation, simulations, environmental and biological chemistry, catalysis, combustion, nanoscience, neurochemistry. group

27. Montana State University Department Of Chemistry - Computational Chemistry Department of Chemistry Biochemistry 103 Chemistry and Biochemistry Building PO Box 173400 Bozeman, MT 59717 Tel 406994-4801 Fax 406-994-5407 http://www.chemistry.montana.edu/facilities/computational.php

Montana State University Academics Administration Admissions A-Z Index ... Department Email Contact Us Department of 103 Chemistry and Biochemistry Building PO Box 173400 Bozeman, MT 59717 Tel: 406-994-4801 Fax: 406-994-5407 Send Email For suggestions or corrections to the Web site, notify the Webmaster Computational Chemistry 72-CPU computational chemistry cluster at the Department of Chemistry and Biochemistry, Montana State University. In addition to Silicon Graphics servers (4-way Origin 200 and 2-way Octane) operated by the Callis Group, in the last years the Department's computational chemistry resources have been significantly expanded by the installation of a 72-processor heterogeneous, Linux cluster with Intel and AMD 32- and 64-bit processors. Majority of the hardware were assembled and tested by Colfax International Co. These compute servers are organized into clusters of workstations (COW-s) with fixed hardware and software configuration. While the configuration seems to be rigid, it allows for a highly-efficient resource distribution (HERD) with limited system maintenance. Each COW is tuned toward a specific function. Some provide the resources for large scale structural optimizations and potential energy surface studies (DFT and ONIOM) and others are used in high accuracy calculations of electronic structure and spectroscopic features. These tasks are carried out by modern quantum chemical packages such as Gaussian 03 Amsterdam Density Functional 2005 , and Jaguar 6.0

28. Computational Chemistry Services provided by the group include the calculation of molecular properties using computational chemistry, the management, analysis, visualisation and modelling of data, training, consultancy and problem solving. http://www.intertek-cb.com/newsitetest/services/asg/compchem.shtml

Home Services Services by Industry Building Products Chemicals Energy Minerals Services by Type Advisory Auditing Certification Consulting ... What We Do What We Do Through our network of 26,000 people in 1,000 laboratories and offices in 100 countries, Intertek provides quality and safety solutions to a wide range of industries around the world. Learn more... Careers Careers A career with Intertek offers rewarding opportunities to help companies around the world develop products that are used safely by millions of people every day. Learn more... Press Releases Media Kits Media Contacts ... Investors Investors Group Overview Five-Year Summary Annual and Interim Reports Board of Directors ... Contact Us Contact Us General Inquiries Asia Pacific You are here: Home Services Computational Chemistry Computational Chemistry Computational Chemistry Industries serviced: Chemicals Send us a request E-mail Us webinfo.as@intertek.com Call Us EMEA UK: Chemical Services Chemical Testing and Analysis Chemical Services A-Z Expert computational chemistry services for a wide range of molecular structure and property calculations. State-of-the-art computational chemistry software can be used to accurately calculate molecular properties. Many of these properties mirror those that can be measured experimentally. Through careful selection of methodology, the results of calculations can be used to predict molecular features, interpret experimental data, and understand molecular effects and behaviour. Intertek provides commercial computational chemistry services to customers on a contract basis. We possess the hardware and software platforms, and the expertise in selecting the best methodology, setting up and running calculations. We interpret the results, leaving you free to think about how the results fit into the bigger scientific picture.

29. Chegg.com: Computational Chemistry By Lewars, Errol | 1402072856 | 9781402072857 Rent and Save a ton on Computational Chemistry by Lewars, Errol Lewars, Errol G..ISBN 1402072856 EAN 9781402072857 http://www.chegg.com/details/computational-chemistry/1402072856/

mboxCreate('TT_Global_Mbox','pageName='+window.s.pageName, 'retCust=no', 'profile.retCust=no'); Sign In Rental Cart ( CHEGG.COM Rent Textbooks ... Help FIND YOUR BOOKS FIND BOOKS SEARCH TIPS x Search Tip: The best way to find your books is by searching using ISBNs. Alternatively, you can also search using book title or author's name. But better results are returned when you put in book title and one of the authors' name together. Here are some examples of good searches: Managing Human Resources George George W. Bohlander Computational Chemistry by Lewars, Errol Lewars, Errol G. ISBN: EDITION: 1 Edition Type: Illustrated BINDING: PUBLISHER: Springer (03/31/2003) PAGES: This product is not available. SUMMARY Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanicsis an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces;

30. ECCE: Extensible Computational Chemistry Environment Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting, and analyzing computational chemistry calculations. http://ecce.emsl.pnl.gov/

Download Contact Us Index Search: Home About ECCE Use ECCE Support Current Version ECCE 6.0 is now available! Download ECCE Release Notes Install ECCE What's New April 29, 2009: ECCE 6.0 production version released. See 6.x Release Notes April 29, 2009: Watch the ECCE 6.0 reaction rate constant movie. See Rate Constant Movie May 16, 2008: ECCE Code Registration "How To" Slides. See Code Registration July 13, 2006: Online ECCE Movies. See Online Movies General Features Support for building molecular models. Graphical user interface to a broad range of electronic structure theory types. Supported codes currently include NWChem GAMESS-UK Amica . Other codes are registered based on user requirements. Graphical user interface for basis set selection. Three-dimensional visualization and graphical display of molecular data properties while jobs are running and after completion. Molecular orbitals and vibrational frequencies are among the properties displayed. Support for importing results from NWChem Extensive web-based help The ECCE application software currently runs on Linux workstations and is written in C++ using the wxWidgets user interface toolkit and OpenGL graphics. A virtual machine distribution of ECCE allows it to run on PC Windows as well as Mac OS X hosts. Ongoing development will extend ECCE to build and run calculations on periodic systems.

31. Computational Chemistry And Organic Synthesis Note the proper URL for this course is http//www.cmbi.kun.nl/tutorials/cheminf/mopac/comp.html. If you use a different (outdated) one, please update your link! http://www.caos.kun.nl/~borkent/compcourse/comp.html

Note: the proper URL for this course is http://www.cmbi.kun.nl/tutorials/cheminf/mopac/comp.html . If you use a different (outdated) one, please update your link! 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

32. FORTRAN Archive of Fortran codes. http://www.ccl.net/cca/software/SOURCES/FORTRAN/index.shtml

http://www.ccl.net/cca/software/SOURCES/FORTRAN/index.shtml CCL FORTRAN FORTRAN Columbus DeFT EHT ... unimol Name Last modified Size Description Columbus 14-Feb-2000 06:47 DeFT 14-Feb-2000 06:47 EHT 14-Feb-2000 06:47 Lebedev-Laikov-Grids 13-Apr-2000 13:39 MOIL-View 14-Feb-2000 06:47 MindTool 14-Feb-2000 06:47 MindToolOld 14-Feb-2000 06:47 VMD-molviz 14-Feb-2000 06:47 XDRAW 14-Feb-2000 06:47 allen-tildesley-book 14-Feb-2000 06:47 basis-sets 14-Feb-2000 06:47 chelpg 14-Feb-2000 06:47 chelpg-rot-inv 14-Feb-2000 06:47 conpuc 14-Feb-2000 06:47 coordinates 14-Feb-2000 06:47 drawcrys 14-Feb-2000 06:47 fit-any-function 14-Feb-2000 06:47 fitest 14-Feb-2000 06:47 freeread 14-Feb-2000 06:47 14-Feb-2000 06:47 hingefind 14-Feb-2000 06:47 internal-to-XYZ 14-Feb-2000 06:47 internal-to-cartesian 14-Feb-2000 06:47 mobosol 14-Feb-2000 06:47 molden 14-Feb-2000 06:47 14-Feb-2000 06:47 14-Feb-2000 06:47 14-Feb-2000 06:47 moplot 14-Feb-2000 06:47 14-Feb-2000 06:47 14-Feb-2000 06:47 nbo 14-Feb-2000 06:47 14-Feb-2000 06:47 ortep 14-Feb-2000 06:47 14-Feb-2000 06:47 resp 14-Feb-2000 06:47 sibfa 14-Feb-2000 06:47 simplex 14-Feb-2000 06:47 solvate 14-Feb-2000 06:47 STERIMOL 28-Feb-2009 06:47 Verloop Parameters for QSAR string-library 14-Feb-2000 06:47 uncmin 14-Feb-2000 06:47 unimol 14-Feb-2000 06:47 CCL Home Page FORTRAN Raw Version of this page Modified: Sat Feb 28 06:14:59 2009 GMT Page accessed 64639 times since Sat Apr 17 21:23:40 1999 GMT

33. NCSSM Online Courses - Computational Chemistry CH412 Honors level course, semester-long CH412 - Modern science is conducted by making observations, doing experiments, developing theories, and using computer models. http://online.ncssm.edu/compchem.htm

Computational Chemistry NC WISE course codes CH412 - Honors level course, semester-long CH412 - Modern science is conducted by making observations, doing experiments, developing theories, and using computer models. In this class, students will learn how to use molecular modeling (computational chemistry) to study chemistry. In addition to weekly labs, readings, and quizzes, students will be asked to complete a small independent project on a topic of interest. This course is designed to teach students the technologies, techniques, and tools of computational science. The course will benefit students who are interested in any area of study that uses chemistry (including subjects such as environmental science, medicine, biology, materials science, nanotechnology, etc.). NCSSM is one of the only high schools in the country that teaches computational chemistry. Students taking this course will have a significant advantage over other high school students in that they will have an increased understanding of the role of scientific computing. Research labs at the university level make significant use of computing in doing scientific research, and students completing this course will have the skills and knowledge to work in university-level computational research labs. Course Goals: Learn specific techniques for studying chemistry computationally Develop an understanding about the basic concepts used by computational chemists Learn the different types of software used by computational chemists

34. The Computational Chemistry Group 225908 BST Tuesday 19 October 2010 Search the CSE web Enter text and press return http://www.cse.scitech.ac.uk/ccg/index.shtml

15:03:33 GMT Sunday 14 November 2010 Search the CSE web: Enter text and press return Home Support and services Research and development Advanced research computing ... Site map / index The Computational Chemistry Group The Computational Chemistry Group consists of a group of scientists with expertise in a wide range of computational chemistry techniques. These techniques range from ab initio electronic structure methods through classical molecular simulation to mesoscale simulation. The Group exists to support the UK academic community and to provide expert assistance to UK industry. The Group combines two former groups of the Computational Science and Engineering Department: Molecular Simulation and Quantum Chemistry. Academic Support The Group supports research in UK universities primarily through scientific collaboration and software development. The primary beneficiaries of this support are the Collaborative Computational Projects CCP1 and CCP5, which are major computational projects in the UK. At any given time the Group is engaged in a number of scientific projects with UK and overseas universities. Examples of these projects are outlined in these web pages. As well as collaborating with the universities on scientific projects the Group also provides tution in the areas of quantum chemistry and molecular simulation and in the use of the software developed at Daresbury.

35. Waiting... Python for science. In particular computational chemistry. http://starship.python.net/crew/hinsen/

Waiting... The starship's had some problems, but we're back online and now we have to wait for the crew to restore their web pages...

36. PrimeColor Software - Freeware Provider Of Such As CAESAR 1.0, CAESAR 2.0 And SA Computational chemistry tools to study molecular structure, crystal structure, electronic structure and band structure. http://www.primec.com

PrimeColor Software is an innovative developer of research and educational freeware. PrimeColor Software is dedicated to develop integrated and interactive tools of real time analysis for solid state chemistry, solid state physics and materials sciences. PrimeColor Software provides user-friendly freeware for theoretical and experimental scientists. The currently distributed packages, such as CAESAR 1.0, CAESAR 2.0 and SAMOA 1.0 , are widely used in analyzing molecular structure, crystal structure, electronic structure and band structure of solid state materials. Get CAESAR for FREE ! FREE Electronic books ! ... Trustchem

37. Jerome Baudry Applications of molecular modeling and computational chemistry to biophysics of large, integrated bio-systems. http://www.ks.uiuc.edu/~jerome/

Jerome Baudry Our research IN THE NEWS Present position: Materials on this site are Last modified: Fri Jun 17 14:51:29 CDT webserver@ks.uiuc.edu

38. North Carolina High School Computational Chemistry Server Already have an account? If so, you can login to the server. If not, read below for instructions on getting an account! Designated students can also login to the research server http://chemistry.ncssm.edu/

Sponsored and maintained by Already have an account? If so, you can login to the server . If not, read below for instructions on getting an account! Designated students can also login to the research server The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. " P.A.M. Dirac, 1929 Want to take it for a spin? If so, you can login to the server using our "Guest" account. Click on the login to the server link, your username is "guest", and your password is "guest". You can run jobs up that require up to two minutes of computing time. For bigger jobs, you have to apply for a free account! Welcome to the NCHSCCS! Support Materials Readings, Activities, and Labs The North Carolina High School Computational Chemistry Server is a research-grade scientific workstation that contains four of the most widely used research software programs (Gaussian, GAMESS, Tinker, and MOPAC) for calculating the structure and properties of chemical molecules. This resource is provided free of charge to all students and teachers in the State of North Carolina. Students in public, private, parochial, charter, and home schools are all eligible to use this resource. There are two types of accounts available for this resource: Classroom accounts: these accounts are available to chemistry teachers who desire to provide students with an opportunity to explore the technologies, techniques, and tools of computational chemistry. These accounts are provided over a limited timeframe, and job limits are set at four (4) minutes for a single run, with 20 minutes of total CPU time per student.

39. Theoretical Chemistry Accounts - Free Access Available Publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. http://www.springer.com/chemistry/journal/214

Basket USA Change New User Login Home ... My Springer Manage your Account Change Email or Postal Address Change Password Password Lost? Manage your Alerts Change alert profile Unsubscribe Article Tracking Online Book Review Copies ... Subjects Choose a discipline: Astronomy Biomedical Sciences Chemistry Computer Science ... Services Find all our services for you Authors Booksellers Book Reviews Librarians ... Subscription Agencies We are happy to help you! Manage your Account Online Exam Copies Order process Our Email Services SpringerAlerts Overview SpringerAlerts for Journals SpringerAlerts for Book Series SpringerAlerts for Books ... SpringerAlerts for Booksellers More about: Spektrum Akademischer Verlag Birkhäuser T.M.C. Asser Press Publishers and Imprints with external Websites Apress BioMed Central Codes Rousseau Etrasa ... About us Company Information Mission Statement Management Annual Reports Key Facts ... Locations Worldwide What we do Publishing Fields Springer and Open Access Springer in China Developing Countries Initiative Press Press Releases Springer Select Media Kit and Downloads Career All Job Vacancies Trainee-Programs / Editorial Trainees Internships Vocational Training There are no results matching your search terms.

40. Wavefunction Spartan Molecular Modelling Wavefunction Spartan intuitive and powerful software for chemistry research. http://www.computational-chemistry.co.uk/spartan.html

Spartan Odyssey Order Demo ... Computational Chemistry > Spartan Spartan Feature Sets: Spartan '08 Quantum Chemistry Spectroscopy Molecular Mechanics ... Free Ebook Other information: Texts using Spartan Integration with Chemdraw Spartan RSC Review ... Spartan Versions Richard Johnson, University of New Hampshire: "Spartan should be in every chemistry department in the country." More testimonials. Ten Key Benefits What makes Spartan from Wavefunction an essential purchase? Click here to find out. Trial Spartan Request a trial version Call us on: UK: 02890 320736 IRL: 04890 320736 Spartan 08 is Available We are pleased to announce the release of Spartan'08. It delivers a performance boost and many new features whilst maintaining Spartan's unrivalled ease of use. Spartan facilitates a wide range of computational chemistry tasks, including conformational searching, calculation of structure, energies, and properties, and quantifying 3-D molecular similarity. More Details Spartan from Wavefunction Inc "We in the Evans Group rely on Spartan for all our needs in computational molecular orbital theory... Spartan's high-quality graphics and ease-of-use have greatly facilitated our studies." Professor Dave Evans, Harvard University

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