Produkte - Computational

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ACS Division of Computers in Chemistry

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/)

AIChE Computational Molecular Science and Engineering Forum

A unit of the American Institute of Chemical Engineers. Includes a listing of academic researchers and information on conferences sponsored or co-sponsored by the forum.
(http://www.ecs.umass.edu/che/am3/AIChE.html)

Australian Computational Chemistry Via the Internet Project

A set of web-based teaching modules.
(http://www.chem.swin.edu.au/)

CMM

Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
(http://cmm.info.nih.gov/modeling/)

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 List

A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, quantum chemistry, molecular mechanics, molecular dynamics, QSAR, molecular graphics, molecular modeling, and associated archives
(http://www.ccl.net/chemistry/)

Computational Chemistry Resources

Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques.
(http://www.chem.swin.edu.au/chem_ref.html)

Computational Chemistry Toolkit

a free web based resource for carrying out on-line semiempirical computational chemistry calculations based on the GAMESS programm package. This page resides within the www.ChemWeb.com site.
(http://toolkit.chemweb.com/gamess/)

Drug Design Laboratory, Milan University

Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
(http://users.unimi.it/~ddl/)

First Principles Research, Inc.

Research Theorists in Physics and Chemistry.
(http://www.firstprinciples.com)

Gaussian Basis Set

Free download of many basis sets in different formats.
(http://www.emsl.pnl.gov:2080/forms/basisform.html)

MathMol

Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
(http://www.nyu.edu/pages/mathmol/)

MatHub

Features current and background information about molecular modeling and informatics for chemistry and materials science.
(http://www.mathub.com/)

Merz Research Group

The Merz research group strives to understand the relationships between structure and function of biomolecules from a quantum mechanical standpoint.
(http://merz.chem.psu.edu/)

Molecular Dynamics

Contains an excellent primer for molecular dynamics with examples in Fortran, as well as some links.
(http://www.fisica.uniud.it/~ercolessi/md/)

Molecular Modeling

Links to information on chemical structures, graphics, slide shows, and modeling experiments.
(http://www.molecules.org/)

Molecular Modeling for Organic Chemistry

Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information.
(http://origin.ch.ic.ac.uk/local/organic/mod/)

Molecular Modeling Group (RSC)

One of the Specialist Interest Groups of the Royal Society of Chemistry. Links to research groups, meeting reports, software archives, selected articles.
(http://www.rsc.org/lap/rsccom/dab/ind006.htm)

Molecular Modeling Heidelberg

Offers a number of free online services; focus is on carbohydrates.
(http://www.dkfz-heidelberg.de/spec/)

Oak Ridge National Lab Polymer Science Group

Contains information about the ORNL Polymer Science Group and its programs and research projects.
(http://www.ornl.gov/divisions/casd/polymer/)

Particle-Surface Resources on the Internet

Contrary to the title, also contains links to general molecular dynamics resources.
(http://chaos.fullerton.edu/mhslinks.html)

Quantum Simulations of Complex Many-Body Systems: Lecture Notes

From a 2002 conference sponsored by the John von Neumann Institute for Computing.
(http://www.fz-juelich.de/nic-series/volume10/volume10.html)

Quantum Simulations of Complex Many-Body Systems: Poster Presentations

From a 2002 conference sponsored by the John von Neumann Institute of Computing.
(http://www.fz-juelich.de/nic-series/volume11/volume11.html)

Relativistic Theory of Atoms and Molecules

Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab initio quantum chemical calculations.
(http://www.csc.fi/rtam/)

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