Open Directory - Science: Chemistry: Computational

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: Computational (113)

Open Directory - Science: Chemistry: Computational

Associations (4)
Companies (7)
Journals (15)

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Science: Chemistry: Software (202)

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Japanese (12)
Spanish (3)

Basis Set Exchange (BSE) - Provides a web-based user interface for downloading and uploading Gaussian-type basis sets, including effective core potentials.
Centre for Molecular Modeling - Provides several tutorials related to molecular modeling, directory of software and links to databases.
Chemical Aid - Periodic table, element information, glossary and tools.
Computational Chemistry Comparison and Benchmark Database - 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.
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
Computational Chemistry and Organic Synthesis - A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
Doubly Nudged Elastic Band Method - A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
MathMol - Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
Molecular Docking Web - Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
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.
QSAR World - Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature

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Open Directory - Science: Chemistry: Computational

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Sites describing software packages should be submitted to Science: Chemistry: Software.

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.

Companies that offer consultancy services and software for use in computational chemistry

Molecular Dynamics

Note that molecular dynamics here refers to computer simulations. Sites submitted are encouraged to be educational as the category is one for tutorials; for beginners who know absolutely nothing about the field of molecular dynamics. Specific molecular dynamics tutorials are also welcome, e.g. parallel molecular dynamics tutorials, etc.

Molecular dynamics here deals with computer simulations that model atomic systems through Newtonian mechanics.

Web pages of individual practitioners of computational chemistry. Research groups go to Science: Chemistry: Computational: Research Groups.

There is currently no description created for this category.

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.

Open Directory Science: Chemistry: Software

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