the entire directory only in Chemistry/Computational

See also:

• Science: Chemistry: Software (194)

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• Japanese (11)
• Spanish (2)

• 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.

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