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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Periodic table, element information, glossary and tools.
Computational Chemistry and Organic Synthesis
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
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
Doubly Nudged Elastic Band Method
A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
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.
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