41. JOELib: Home Java based computational chemistry package which supports 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 computational chemistry (cheminformatics) library New QSAR project. wegner JOELib New Quantitative Structure Activity Relationship (QSAR) project opened. [Read More/Comment] Bug fix: Complex descriptors in sequential uncompressed CML2 wegner JOELib Sorry, the sequential CML2 (for uncompressed files ONLY !) reader caused null pointer exceptions for complex available descriptor values, like array, matrices, atom-pairs, ... [Read More/Comment] [News archive] This project is powered by: Apache Ant SourceForge Last changes: 20.04.2004, 09:28 GMT wegner. http://www-ra.informatik.uni-tuebingen.de/software/joelib/index.html

42. EMC2 - School Of Chemistry - University Of Nottingham Exploring Modern computational chemistry, 31st July 2nd August, 2002. Organised in association with the Royal Society of Chemistry 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

43. 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 v3.2 is now available! Download Ecce Returning User Download Information Release Notes May 10, 2004: Ecce v3.2 production version released. See Download Ecce March 4, 2004: Ecce v3.2 beta released. August 15, 2003: Ecce v3.1 production version released. January 16, 2003: New Ecce website (you're looking at it) announced! General Features Support for building molecular models. Graphical user interface to a broad range of electronic structure theory types. Supported codes currently include NWChem 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, Sun, and SGI workstations and is written in C++ using the X Window System Motif user interface toolkit and OpenGL graphics. Ongoing development is extending Ecce to support the setup and analysis of molecular dynamics simulations and specifically the NWChem MD module.

44. Research Grouping - Theoretical/Computational Chemistry - School Of Chemistry - Theoretical/computational chemistry. Jonathan Hirst s group focuses on the application of computational chemistry to biological problems. 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. Nick Besley's and Peter Gill 's groups work in quantum chemistry. Their theoretical work is implemented within the "Q-Chem" software package. Their applied work currently includes projects on excited-state vibrational spectroscopy adsorption on silicon , and interstellar species 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. Ivan Powis ' group studies the quantum mechanical description of vector correlation dynamics in photon-molecule interactions leading to molecular fragmentation (i.e. dissociation, ionization) and the application and development of computational models permitting exact comparison of such theory with experiment. Effects studied include state selected reactivity of small systems and chiral discrimination in pre-biotic molecules.

45. Molecule For Macintosh Structure editor. Especially suited for computational chemistry, supports several file formats and operations such as animations and optimizations. License fee required. http://www.ccc.uni-erlangen.de/hommes/molecule/

Molecule for Macintosh Version 1.3.5 (c) 1988-1998 N.J.R. van Eikema Hommes Molecule is a program for generating, editing and displaying molecular structures on an Apple Macintosh computer or on a PC running ARDI's Executor . Originally written as a simple tool for checking Ampac inputs and visualizing calculated structures as simple "wireframes", Molecule has been extended and improved and is now available as a versatile tool for computational chemistry. The program offers the following features : it can read many computational chemistry file formats (Ampac, Mopac, and Gaussian input and archive files, Spartan inputs, MacSpartan files, Gamess-US outputs, various cartesian coordinates formats, fractional crystallographic coordinates, etc.); it can generate input files for a number of popular computational chemistry programs: Gaussian 94 , Mopac, Ampac, Spartan and MacSpartan ADF Gamess-US PS-GVB , offering easy-to-use interfaces, and for the freeware Persistence of Vision raytracing program; it includes an interactive molecule builder, a freehand drawing tool and several editors for the generation of molecular structures; it allows the definition of template structures for frequently used functional groups (a number of common ones are included with the program);

46. Cerep Provides Services In Pharmacology, Biology, And Chemistry Provides services in pharmacology, in molecular biology and lead development, in toxicology, metabolism and bioavailability, in combinatorial chemistry, HTS, HTP, HTLD and computational chemistry. http://www.cerep.fr/

Cerep provides services in pharmacology, in molecular biology and lead development, in toxicology, metabolism and bio-availability, in combinatorial and computational chemistry, HTS, HTP, HTLD. cerep is recognized as the partner of choice for drug discovery and development by pharmaceutical and biotech companies throughout the world. Through its laboratory located near Poitiers (France), Cerep provides services in molecular and cellular pharmacology. Additional services in molecular biology and pharmaceutical profiling are now available from its state-of-the art laboratory in Redmond (Washington, USA). cerep provides scientific studies developed and tailored to the requirements of the Industry. The purpose of these studies is to contribute to the selection and development of new molecules or to the evaluation of existing drugs. BioPrint™ is a powerful tool for drug discovery. BioPrint™ consists of a proprietary database, predictive models and software tools for data visualization, analysis and searching. The BioPrint™ Database is used to generate predictive models based on correlations between molecular features and patterns of biological activity.

47. WORKING PARTY ON COMPUTATIONAL CHEMISTRY Working Party on computational chemistry. of the Federation of European Chemical Societies. Calendar of Events. Directory of European Computational Chemists. http://www.phy.bme.hu/chem/wpcc/

Working Party on Computational Chemistry of the Federation of European Chemical Societies A FECS - Working Party remailer homepage is also available here. Introduction Organisation News and Views ... Advertisements Editor: Prof. Fernando M.S. Silva Fernandes (Portugal) Technical Editor: (Hungary)

48. Computational Chemistry And Organic Synthesis A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states. http://www.cmbi.kun.nl/tutorials/cheminf/mopac/comp.html

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 computational chemistry is more or less the same, but with emphasis on the latter. Visualization has become an integral part of almost all computational methods.

49. Computational, Theoretical And Quantum Chemistry Resources Mathematical Challenges from Theoretical/computational chemistry. Journal of computational chemistry. Journal of Mathematical Chemistry. 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

50. Lab. For Computational And Applied Chemistry [ L C A C ] Features research based on techniques of computational chemistry. Includes information on zeolite chemistry, surface structures and reactivity, and development of computational methodologies. http://lcac.ku.ac.th/

Congratulations to Associate Professor Jumras Limtrakul upon winning the TRF Senior Research Scholar 2002 Virtual Screening Project

51. 2004 GRC On Computational Chemistry computational chemistry July 49, 2004 Holderness School Plymouth, NH. computational chemistry is the study of molecular systems by computational techniques. http://www.grc.uri.edu/programs/2004/compchem.htm

Computational Chemistry July 4-9, 2004 Holderness School Plymouth, NH Chair: William C Swope Vice Chair: Wilfred F Van Gunsteren Computational chemistry is the study of molecular systems by computational techniques. These techniques include quantum chemistry, molecular dynamics and Monte Carlo, combinations of them, and, more recently, data mining and informatics. The field of computational chemistry has had extensive impact in the areas of drug design, materials science, environmental chemistry and chemical engineering. This meeting is for leaders in the field of computational chemistry algorithm development and those engaged in its application to important scientific and technological problems. The development of new and efficient algorithms that enable us to address larger and more diverse types of materials and phenomena, together with the greater availability of low cost computing, have caused a large increase in the use of computational chemistry techniques in areas such as computational biology and nanotechnology. The 2004 conference will not only continue its traditional emphasis (applications of computational chemistry to biological phenomena), it will also expand its scope to include topics not previously addressed, such as those related to molecular bio-nanotechnology and environmental computational chemistry. A number a experimentalists have also been invited to challenge the theoretical chemistry community with new and interesting problems in technologically significant and fundable areas.

52. 2000 GRC On Computational Chemistry computational chemistry Queen s College Oxford England July 27, 2000. 850 - 905, Discussion Leader Jimmy Stewart (Stewart computational chemistry). http://www.grc.uri.edu/programs/2000/compchem.htm

Computational Chemistry Queen's College Oxford England July 2-7, 2000 Terry Stouch , Chair B. Brooks M. Zerner , Vice-Chairs APPLICATIONS: APPLY ONLINE Presentation of a Poster counts heavily in acceptance. Please include your poster abstract with your application. Postdocs and Grad Students are encouraged to apply - but will only be accepted if they present a Poster Please complete the "activities" section. SPONSORS: Hewlett Packard Chemical Computing Group MDL Information Systems, Inc. Sun Novartis Pharmaceutical Corporation Janssen Pharmaceuticals Boehringer Ingelheim Pharma Kg Tripos Molecular Simulations, Inc. Smithkline Beecham Pharmaceuticals Rohm and Haas Cray Inc. Silicon Graphics, Inc. Schering Plough Research Pharmacia and Upjohn Astra Zeneca Compaq Amgen Pfizer Genentech, Inc. Merck and Company, Inc. Glaxo Wellcome, Inc. Congenomics Moldyn, Inc. Schrodinger, Inc. Semichem, Inc. Parke-Davis Pharmaceuticals Dupont Pharmaceuticals Bristol-Myers Squibb PROGRAM: Sunday 2 July Afternoon Arrival and Check-in Welcome reception (Hewlett Packard, sponsor) Dinner Proceed to Lecture Hall School of Geography Sunday 2 July Evening Drug Design Welcome Discussion Leader: Don Boyd (Indiana U.-Purdue U., Indianapolis)

53. CompuChem Software Chemie Translate this page Software Chemie - Chemical Education Software - Lehrsoftware - Structure Drawing - Formeleditoren - Molecular Design - computational chemistry. http://www.compuchem.com/

Software for Chemistry and Chemical Education - Structure Drawing - Molecular Design - Computational Chemistry CompuChem International English Versions Distribution Worldwide Germany CompuChem Deutschland Neue Software e-Chembook Organik II in 2004 Lehre Multimedia Chemie Multimedia Biochemie Strukturformeleditoren ... Support e-mail und Kontakt Site Map Fax USA: Fax Germany: Multimedia Chemie Lehrsoftware UltraMol ... Molecular Design GlassyChemistry Deutsche Version English Version Multimedia Biochemie ... Chemistry

54. 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: Wed Apr 28 12:26:35 PDT 2004 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

55. Computational Chemistry And Modelling, School Of Chemistry, The University Of Re university home page computational chemistry and Modelling. Computer modelling of inorganic materials Current interests are molecular http://www.chem.rdg.ac.uk/dept/research/mmrg.html

Computational Chemistry and Modelling Computer modelling of inorganic materials :- Current interests are molecular graphics and computational studies of oxides, sulphides, and complexes; binding of molecules at defect surface sites in relation to catalysis; the interaction of metal complexes with carbon surfaces; crystallisation of biominerals; molecular similarity and receptor-site binding of biological molecules. Physical chemistry :- Modelling of a variety of physical properties of chemical systems is of interest. Various techniques are employed including molecular mechanics, molecular dynamics, Monte Carlo methods and quantum mechanics, using a variety of computer hardware. Meetings/Seminars Academic Staff Professor Mike Drew Dr. Philip Mitchell Email m.g.b.drew@rdg.ac.uk p.c.h.mitchell@rdg.ac.uk Admissions Contact Us ... The University

56. Periodic Table Of Computational Chemistry Translate this page Periodic table, showing which computational chemistry methods have parameters available for modeling each element. Periodic Table of Parameters. http://www.chamotlabs.com/Freebies/Table/parameters-table.html

Periodic Table of Parameters This Periodic Table of the Elements serves as a guide to summarize which Force Fields ( FF ), Semiempirical Parameterizations ( Semi ), and ab initio Basis Sets ( Basis ) have been developed and are documented and available for modeling each element. Group 8 Alkali Metals Noble Gases H FF Semi Basis Alkaline Earth Metals Main Group He FF Basis Li FF Semi Basis Be FF Semi Basis B FF Semi Basis C FF Semi Basis N FF Semi Basis O FF Semi Basis F FF Semi Basis Ne FF Basis Na FF Semi Basis Mg FF Semi Basis Early Transition Metals Late Transition Elements Al FF Semi Basis Si FF Semi Basis P FF Semi Basis S FF Semi Basis Cl FF Semi Basis Ar FF Basis K FF Semi Basis Ca FF Semi Basis Sc FF Semi Basis Ti FF Semi Basis V FF Semi Basis Cr FF Semi Basis Mn FF Semi Basis Fe FF Semi Basis Co FF Semi Basis Ni FF Semi Basis Cu FF Semi Basis Zn FF Semi Basis Ga FF Semi Basis Ge FF Semi Basis As FF Semi Basis Se FF Semi Basis Br FF Semi Basis Kr FF Basis Rb FF Basis Sr FF Basis Y FF Semi Basis Zr FF Semi Basis Nb FF Semi Basis Mo FF Semi Basis Tc FF Semi Basis Ru FF Semi Basis Rh FF Semi Basis Pd FF Semi Basis Ag FF Semi Basis Cd FF Semi Basis In FF Semi Basis Sn FF Semi Basis Sb FF Semi Basis Te FF Semi Basis I FF Semi Basis Xe FF Basis Cs FF Basis Ba FF Basis Hf FF Semi Basis Ta FF Semi Basis W FF Semi Basis Re FF Basis Os FF Basis Ir FF Basis Pt FF Basis Au FF Basis Hg FF Semi Basis Tl FF Semi Basis Pb FF Semi Basis Bi FF Semi Basis Po FF Basis At FF Basis Rn Basis Fr Basis Ra Basis Rf Ha Sg Ns Hs Mt Noble Metals Lanthanide Series La FF Basis Ce Basis Pr Basis Nd FF Basis Pm Basis Sm Basis Eu FF Basis Gd FF Semi Basis Tb FF Basis Dy Basis Ho FF Basis Er Basis Tm Basis Yb FF Basis Lu FF Basis Actinide Series Ac Basis Th Basis Pa Basis U Basis Np Basis Pu FF Basis Am Cm Bk Cf Es Fm Md No Lr Return Backup level to Modeling Reference Page Link to

57. 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.

58. AIChE Computational Molecular Science And Engineering Forum (CoMSEF) Read about the Topical Conference on Applying Molecular Simulations and computational chemistry 2001 Annual AIChE Meeting, Reno NV. http://www.comsef.aiche.org/

CoMSEF Computational Molecular Science and Engineering Forum Prepare now for the 2004 AIChE Annual Meeting in Austin! Participate in the Second Industrial Fluid Properties Simulation Challenge Scope : CoMSEF is a forum for the combined community of engineers and scientists who are developing and applying molecularly based theories, modeling, and simulation. Its scope of technical interests includes chemical, biological, and materials processes and products. A key feature is joining molecularly based modeling with the other computational methodologies that are used in the chemical engineering sciences for research, development, operations, and education. Objectives: Provide a forum for communication and networking among those with an interest in the computational molecular sciences and engineering. Coordinate, sponsor, co-sponsor, and advertise relevant programming, including cross-cutting and special-initiative technical sessions and conferences. Promote interchange of ideas, concepts, know-how, and experiences in the computational molecular sciences and engineering, including their connections with experiment. Encourage educators at all levels, particularly in chemical engineering, to integrate concepts of computational molecular sciences and engineering.

59. ChemWeb.com A free resource for carrying out online semiempirical computational chemistry calculations based on the GAMESS programm package. http://www.chemweb.com/tools

home subjects journals databases ... Polymer dbsmenu toolsmenu My profile My password My account My statement ... EXIT Tools The tools section contains online software that helps chemists in their daily work. As the software is hosted by ChemWeb.com the user does not need to own a licence or install it on their own computer, making it accessible worldwide. KEY ABSTRACTS INDUSTRY DICTIONARIES PATENTS PROPERTIES SAFETY/MSDS STRUCTURE SEARCHABLE ChemWeb.com Compound Search ChemWeb.com's site-wide structure search allows text or structure searching of our structure databases from a single screen. ChemWeb.com Free Abstract Search Search more than 1 million free chemical abstracts from amongst the resources available on ChemWeb. home subjects journals databases ... SITEMAP Quick Navigation... CHEMWEB.COM About Contact Us What's New Press Releases Send a Postcard! CHEMISTRY PREPRINTS SUBJECTS Analytical Chemistry Biochemistry Catalysis Chemical Engineering Electrochemistry Fuel Inorganic Chemistry Materials Chemistry Organic Chemistry Pharmaceutical Science Physical Chemistry Polymer JOURNALS Search My Alerts DATABASES Search Free content Beilstein Abstracts - FREE U.S. Patents database - FREE

60. TACC-2004:::Theory And Applications Of Computational Chemistry, Gyeongju, Korea, http://www.postech.ac.kr/chem/tacc/

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