Computational - Musharof Chy
Doubly Nudged Elastic Band Method
A framework for finding transition states based on the nudged elastic band method, balancing accura...
Computational Chemistry List
A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, ...
MathMol
Provides students, teachers and researchers the basic concepts in mathematics and their connection ...
Computational Chemistry and Organic Synthesis
A tutorial intended for experimental organic chemists, with emphasis on computational methods for l...
Molecular Docking Web
Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resour...
Molecular Modeling for Organic Chemistry
Summary of lecture course which aims to introduce the hierarchy of computational modeling methods u...
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 ma...