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Links in Category: 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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Companies that offer consultancy services and software for use in computational chemistry
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Electronic Structure
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Molecular Dynamics
Molecular dynamics here deals with computer simulations that model atomic systems through Newtonian mechanics.
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Molecular Mechanics
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Monte Carlo
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Research Groups
Web pages of research groups in computational chemistry. Groups with one principal investigator are listed under the name of the principal investigator; larger groups are listed under the name of the institution or department.
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Structure and Image Repositories
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Chemical Aid
12-16-2014 05:06 AM by Medical Links
Periodic table, element information, glossary and tools.
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Computational Chemistry and Organic Synthesis
12-16-2014 05:06 AM by Medical Links
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
Views: 47, Replies: 0
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Computational Chemistry Comparison and Benchmark Database
12-16-2014 05:06 AM by Medical Links
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.
Views: 54, Replies: 0
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Computational Chemistry List
12-16-2014 05:06 AM by Medical Links
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
Views: 40, Replies: 0
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Doubly Nudged Elastic Band Method
12-16-2014 05:06 AM by Medical Links
A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
Views: 50, Replies: 0
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MathMol
12-16-2014 05:06 AM by Medical Links
Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
Views: 40, Replies: 0
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Molecular Docking Web
12-16-2014 05:06 AM by Medical Links
Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
Views: 37, Replies: 0
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Molecular Modeling for Organic Chemistry
12-16-2014 05:06 AM by Medical Links
Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information.
Views: 38, Replies: 0
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