DMOZ Internet Directory : Science : Chemistry : Computational

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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.

Categories

Associations
No sub-categories 2 Sites Companies
No sub-categories 3 Sites Electronic Structure
No sub-categories 2 Sites Journals
No sub-categories 15 Sites Molecular Dynamics
Tutorials 7 Sites

Molecular Mechanics
No sub-categories 1 Sites Monte Carlo
No sub-categories 2 Sites People
No sub-categories 12 Sites Research Groups
No sub-categories 29 Sites Structure and Image Repositories
No sub-categories 4 Sites

Sites [ Submit ]

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 MathMol - Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials. Computational Chemistry and Organic Synthesis - A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states. 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. Chemical Aid - Periodic table, element information, glossary and tools. Doubly Nudged Elastic Band Method - A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency. 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.

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