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Structure and Image Repositories
Science: Chemistry: Software
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Basis Set Exchange (BSE)
- Provides a web-based user interface for downloading and uploading Gaussian-type basis sets, including effective core potentials.
- 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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