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Top/Science/Chemistry/Computational |
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Computational : |
| Computational chemistry involves the use of computers to investigate the structure and properties of atoms, molecules, and molecular aggregates. There is great overlap and some confusion between the disciplines commonly called "computational chemistry", "molecular modeling", and "theoretical chemistry". To simplify, all of these are grouped under the computational chemistry ODP category, except for some sites that go to Science/Chemistry/Physical. |
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Computational |
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18 web sites matced for Computational |
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Australian Computational Chemistry Via the Internet Project
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A set of web-based teaching modules.
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Computational Chemistry List
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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
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First Principles Research, Inc.
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Research Theorists in Physics and Chemistry.
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CMM
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Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
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Computational Chemistry Resources
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Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques.
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MathMol
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Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
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MatHub
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Features current and background information about molecular modeling and informatics for chemistry and materials science.
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Molecular Modeling
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Links to information on chemical structures, graphics, slide shows, and modeling experiments.
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Molecular Modeling for Organic Chemistry
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Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information.
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Computational Chemistry and Organic Synthesis
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A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
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Computational Chemistry Roadmap
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Identifies future scientific challenges in computational chemistry from the perspective of the U.S. chemical industry.
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Computational Chemistry Comparison and Benchmark Database
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NIST database of small molecules with well established heat of formation, including results from many computational methods, including semiempirical and ab initio with various basis sets.
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Molecular Docking Web
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Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
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Cambridge University Silicon Graphics Teaching Laboratory
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An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.
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EPSRC National Service for Computational Chemistry Software
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Provides software, specialist consultation, computing resources, and software training to support UK academics. Directions, staff, news, and publications.
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Doubly Nudged Elastic Band Method
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A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
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Intertek ASG Computational Chemistry Group
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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.
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First Principles Research, Inc.
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Research Theorists in Physics and Chemistry.
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