41. Gaussian Basis Set Order Form Extensible computational chemistry Environment Basis Set Database, Version 8/01/01, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory. http://www.emsl.pnl.gov/forms/basisform.html

EMSL Gaussian Basis Set Order Form Last Update: Tue Mar 22 11:24:44 PST 2005 Help Support Sister Site Basis Sets: STO-2G STO-3G STO-6G STO-3G* 3-21++G 3-21++G* 6-31G-Blaudeau 6-31++G 6-31G*-Blaudeau 6-31+G* 6-31++G* 6-31++G** 6-311+G* 6-311++G** 6-311++G(2d,2p) 6-311++G(3df,3pd) MINI (Huzinaga) MINI (Scaled) MIDI (Huzinaga) MIDI! SV (Dunning-Hay) SVP (Dunning-Hay) SVP + Diffuse (Dunning-Hay) DZ (Dunning) DZP (Dunning) DZP + Diffuse (Dunning) TZ (Dunning) Chipman DZP + Diffuse IGLO-II IGLO-III cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z cc-pV6Z cc-pVDZ(seg-opt) cc-pVTZ(seg-opt) cc-pVQZ(seg-opt) cc-pVDZ-PP cc-pVTZ-PP cc-pVQZ-PP cc-pV5Z-PP aug-cc-pVDZ-PP aug-cc-pVTZ-PP aug-cc-pVQZ-PP aug-cc-pV5Z-PP cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z cc-pCV6Z cc-pwCVDZ cc-pwCVTZ cc-pwCVQZ cc-pwCV5Z cc-pCVDZ(old) cc-pCVTZ(old) cc-pCVQZ(old) aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z aug-cc-pV6Z aug-pV7Z cc-pV(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z cc-pV(5+d)Z cc-pV(6+d)Z aug-cc-pV(D+d)Z aug-cc-pV(T+d)Z aug-cc-pV(Q+d)Z aug-cc-pV(5+d)Z aug-cc-pV(6+d)Z aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z d-aug-cc-pVDZ d-aug-cc-pVTZ d-aug-cc-pVQZ d-aug-cc-pV5Z d-aug-cc-pV6Z Feller Misc. CVDZ

42. 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

43. ECCC9 The 9th Electronic computational chemistry Conference. A free, completely online conference in computational chemistry. March 2003. http://eccc9.cooper.edu/

44. Paul J. Schupf Computational Chemistry Laboratory In Physical Chemistry, students learn the fundamentals of computational For more information on the computational chemistry Laboratory at Colby contact http://www.colby.edu/chemistry/CompChem/CompChem.html

Paul J. Schupf Computational Chemistry Laboratory Figure 1 . In sophomore Organic Chemistry students use molecular mechanics to study the shapes of molecules by finding bond lengths and angles from energy minimized structures. Hands-on exercises help students visualize the energetics of the conformations of ring systems. In Physical Chemistry, students learn the fundamentals of computational chemistry. Weekly homework exercises teach the power of molecular mechanics, dynamics, and molecular orbital calculations, Figure 2 . In PChem, students also do laboratory projects that complement the computational exercises to underscore that theory is meant to illuminate experimental observations. The true power of molecular mechanics and dynamics is found in simulation of the motion of molecules in water. These simulations involve solving Newton's equations of motion for many hundreds of atoms, Figure 3 In the Biomolecular Structure course, students use the graphics power of our workstations to understand protein structure, see Figure 1 . The students download structures from the Brookhaven Protein Database. They add hydrogens, determine the minimum energy structure, and study enzyme substrate interactions.

45. MolySym Develops novel computer interface products to make the manipulation and simulation of molecular systems easy and intuitive. MolySym provides a unified software/hardware package for molecular modeling and computational chemistry. http://www.molysym.com/

46. Welcome To Dr H.Shadnia's Home Page! Dedicated to artificial neural networks and their applications in medical research and computational chemistry. Offers a quick tutorial on theory on ANNs written in Persian. http://ca.geocities.com/shadnia/

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47. WebMO - Computational Chemistry On The WWW Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available. http://www.webmo.net/

WebMO Home Page Features Pro Features System Requirements ... Download Recent news WebMO 6.0 is now available for free download! WebMO 6.0 Pro has a variety of additional features and is available for purchase Click here to obtain a free WebMO license. September 17, 2005 What is WebMO? WebMO is a World Wide Web-based interface to computational chemistry packages. WebMO is available for free and can be installed on nearly any unix or Linux system. WebMO Pro is a commercial add-on to the freeware WebMO computational chemistry package. It features a variety of powerful enhancements that are suitable for serious education, commercial, or research-level users. Key Features of WebMO Here are some key features of WebMO: Users draw structures in a 3D java editor, run calculations, and view results, all from their web browser All administrative tasks (user accounts, job time limits, etc) are performed through a web browser interface No software to install on the client. WebMO is installed only on the single web server that runs the computational chemistry programs Simple enough for undergraduate computational chemistry curriculum Flexible enough for computational chemistry research Support for Gaussian 94/98/03, GAMESS, MolPro 2002, and MOPAC 7/93/200x, NWChem 4.6+, QChem 2.1+, and Tinker 4.2+

48. MadMax Optics - FMM Toolbox™ For MATLAB© Provides robust, fast, and highorder accurate solvers for a core set of partial differential equations - including the Laplace, Poisson and modified Helmholtz equations. free These arise throughout classical and modern physics, in areas such as electrostatics, magnetostatics, incompressible flow, astrophsyics, and computational chemistry. http://www.madmaxoptics.com/technology/products/FMMToolbox.asp

2D Toolbox Version 2.0 is under development. Faster Software for Computational Physics THE FAST MULTIPOLE METHOD (FMM) A new generation of software for partial differential equations. The amount of work scales linearly with the number of unknowns and the user can control the desired precision. PRODUCT DESCRIPTION Named one of the "Top Ten Algorithms of the Century" by Computing in Science and Engineering Magazine! (Jan/Feb 2000) Our solvers are flexible, easy to use, and easy to integrate into your software. All we need is the data defining the problem - you get the solution at any set of locations you choose. No grid generation is required, saving you both time and effort. PARTICLE INTERACTIONS FMMCOUL FMMDEBYE Computes electrostatic fields at any set of target locations due to a charge and dipole distribution you provide. Obtains results in O(N) time for N sources and targets.

49. Encyclopedia Of Computational Chemistry - John Wiley & Sons, Ltd. Wiley is pleased to announce the Encyclopedia of computational chemistry, an outstanding achievement in scientific publishing comprising over 1200 articles http://www.wiley.com/wileychi/ecc/

Setting the standards in Computational Chemistry Click graphic to discover more

50. Computational Chemistry computational chemistry. Please note Support for this service has been stopped. Use. http//www.chemie.de/. instead. http://www.chemie.fu-berlin.de/chemistry/index/comp/

Computational Chemistry Please note: Support for this service has been stopped. Use http://www.chemie.de/ instead. Subdirectories References CACTVS [en] Computational Chemistry Archives Computational Chemistry Center in Erlangen, Research Facilities [en] Computational Chemistry Center in Erlangen, Research Topics [en] ... Chemie.DE Chemistry Internet Information Service (under construction) Searchable Chemistry Index Top Level of Hierarchical Chemistry Index

51. EMC2 - School Of Chemistry - University Of Nottingham Exploring Modern computational chemistry, 31st July 2nd August, 2002. EMC2 Logo. Organised in association with the Royal Society of Chemistry Theoretical http://www.nottingham.ac.uk/chemistry/emc2/

School of Chemistry Exploring Modern Computational Chemistry, 31st July - 2nd August, 2002 Organised in association with the Royal Society of Chemistry Theoretical Chemistry Group and the S tatistical Mechanics and Thermodynamics Group Financial support from the Angela and Tony Fish Bequest and the Molecular Graphics and Modelling Society is gratefully acknowledged. Scientific Programme On-line registration form Organising Committee Printable version of the Programme and Information for Delegates ... Sponsors Official Satellite Meeting of the 6th World Congress of Theoretically Oriented Chemists (WATOC) 4th - 9th August, 2002

52. Research Grouping - Theoretical/Computational Chemistry - School Of Chemistry - Theoretical/computational chemistry. Theoretical and computational chemistry is one of the newest branches of the subject and our Research Unit has http://www.nottingham.ac.uk/chemistry/research/theorycomp.html

Research Groupings: Introduction Biological and Biomolecular Chemistry Contemporary Organic Synthesis Co-ordination, Organometallic and Supramolecular Chemistry and Catalysis ... Theoretical/Computational Chemistry Research Grouping Theoretical/Computational Chemistry Theoretical and Computational Chemistry is one of the newest branches of the subject and our Research Unit has quadrupled in size since 1999. Our work lies at the cutting-edge of the field and is regarded highly at the international level. Jonathan Hirst 's group focuses on the application of computational chemistry to biological problems. This field is partly fuelled by the deluge of biological data emerging from genome sequencing. Ongoing projects include studies of the electronic structure of small molecules, the optical properties of proteins, and the application of statistical and computer science methods to problems in drug design and protein sequence analysis. Nick Besley's group work in quantum chemistry. His theoretical work is implemented within the "Q-Chem" software package. His applied work currently includes projects on excited-state

53. SpringerLink Home - Main Publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. http://springerlink.metapress.com/app/home/journal.asp?wasp=e2ggvmvwlp12076klqfw

54. Overview Of Computational Chemistry computational chemistry is simply the application of chemical, mathematical and Some common computer software used for computational chemistry includes http://www.shodor.org/chemviz/overview/ccbasics.html

ChemViz Overview Overview of Computational Chemistry Home Computational Chemistry Overview Materials Computational Science Computational Chemistry Basic Quantum Chemistry Schrodinger's Equation ... Key Points Readings Overview Atomic Orbitals Lab Activities Z-matrices Basis Sets Geometry Optimizations Ionization Energies Support Materials Interactive Tools Glossary of Terms Quick Guide to DISCO Output File Related Links ChemViz Computational Chemistry SUCCEED's Computational Chemistry Developers' Tools What's New? Discussion Board Team Members Email the Group ... Key Points Overview Chemists have been some of the most active and innovative participants in this rapid expansion of computational science. Computational chemistry is simply the application of chemical, mathematical and computing skills to the solution of interesting chemical problems. It uses computers to generate information such as properties of molecules or simulated experimental results. Some common computer software used for computational chemistry includes: Gaussian xx, Gaussian 94 currently GAMESS MOPAC Spartan Sybyl Computational chemistry has become a useful way to investigate materials that are too difficult to find or too expensive to purchase. It also helps chemists make predictions before running the actual experiments so that they can be better prepared for making observations. The Schroedinger equation (explained in another section) is the basis for most of the computational chemistry scientists use. This is because the Schroedinger equation models the atoms and molecules with mathematics. For instance, you can calculate:

55. JOELib/JOELib2: Home Free Java computational chemistry library with support for file conversion, SMARTS substructure search, QSAR descriptor calculation, and process/filter methods for molecular data sets. http://www-ra.informatik.uni-tuebingen.de/software/joelib/index.html

JOELib Home Home Introduction Users/Publications Screenshots ... University A Java based cheminformatics (computational chemistry) library ACS Meeting 2005 - JOELib: Graph/Data Mining and Clustering wegner JOELib/JOELib2 We present two lectures at the ACS meeting ( http://www.chemistry.org ) discussing results for graph mining, data mining and clustering. All results were obtained by using JOELib (some unpublished work), the Weka and Spider machine learning libraries. (1 Comment) [Read More/Comment] Characteristic Polynomials (for weighted graphs) wegner JOELib/JOELib2 The Le Verrier-Faddeev-Frame method was added to JOELib2, which allows to calculate characteristic polynomials for general weighted graphs with user defined atom and bond labels. For theoretical and application details see: [Read More/Comment] [News archive] This project is powered by: eclipse.org Apache Ant SourceForge Last changes: 07.03.2005, 09:52 CET (UTC/GMT +1 hour) wegner. http://www-ra.informatik.uni-tuebingen.de/software/joelib/index.html

56. Www.shodor.org/compchem/ More results from www.shodor.org computational chemistry @ TCDA general description of computational chemistry and Physics and the courses In the Sophister Years, computational chemistry and Computational Physics http://www.shodor.org/compchem/

The Site Has Changed! The original Computational Science for Chemistry Educators course is being updated and replaced. Please update your bookmarks. You will be redirected shortly. To go there immediately, you can click here

57. ECCC7 - Electronic Computational Chemistry Conference - April 2001 The Seventh Electronic computational chemistry Conference (ECCC7) was held from 10 The Epistemological Status of computational chemistry A Tentative 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)

58. The Compton Group - New Home AFM, sonochemistry, fast voltammetry, photochemistry, electroanalysis, and computational chemistry. Click Data Analysis button for access to working curves for various mechanisms online. http://physchem.ox.ac.uk/~rgc/home2.html

Sonoelectrochemistry Reactions at the solid/liquid interface are of ubiquitous synthetic, industrial and environmental importance. They typically involve an intriguing sequence of mass transport, adsorption/desorption phenomena, surface diffusion, heterogeneous reaction/electron transfer, chemical transformation of intermediates... The description and interpretation of these processes provides a fascinating challenge in fundamental science. Our task is the development and application of new techniques to investigate the kinetics and mechanism of these reactions. Our research broadly breaks down into nine areas listed here. The navigation bar on the left of the page allow you to list our publications (including books) and to see the scientists in, and collaborating with, the group. Professional electrochemists will find a new Data Analysis Service for steady-state voltammetry. Professor Richard G. Compton Room Temperature Ionic Liquid Electrochemistry Electroanalysis Fast Scan ... Electrochemistry This site can be perfectly viewed with Internet Explorer 5 and Opera Browsers.

59. Viewmol An opensource 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

60. Virtual Computational Chemistry Laboratory Virtual computational chemistry Laboratory which we hope you will find helpful in performing many different computational chemistry tasks including the http://146.107.217.178/

http://vcclab.org Virtual Computational Chemistry Laboratory Home About Partners Software ... Download Welcome! The VCCLAB is a collaborative project funded by INTAS (2001-2004) and comprises contributions from the following organisations: University of Lausanne Institute for Bioinformatics GSF , Neuherberg (Munich), Germany (Dr. I.V. Tetko, coordinator) Computer-Chemie-Centrum , Erlangen, Germany (Prof. J. Gasteiger) Milano Chemometrics and QSAR Research Group, , Milano, Italy (Prof. R. Todeschini) Novartis Pharma AG , Cheminformatics, Basel, Switzerland (Dr. P. Ertl) Centre for Molecular Design University of Portsmouth and ChemQuest , UK (Prof. D.J. Livingstone) Moscow State University, Division of Organic Chemistry , Moscow, Russia (Dr. V.A. Palyulin) Biomedical Department, Kyiv, Ukraine (Dr. V.Yu. Tanchuk) Institute for Applied System Analysis , Laboratory of Applied Nonlinear Analysis, Kyiv, Ukraine (Dr. T.I. Aksyonova) On this site you will find tools, which we hope you will find helpful in performing many different computational chemistry tasks including the building and visualisation of chemical structures, the calculation of molecular properties and the analysis of relationships between chemical structure and properties. These tools have been developed in the laboratories of the collaborating organisations and it is our joint wish to make these available to the wider scientific community through this website. Please feel free to browse our site and take advantage of the various services provided but please remember that the calculation algorithms are running on remote servers, communicating via the Internet, so we are unable to control the speed of access to these services. An overview of other on-line WWW resources for Phys-Prop calculations

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