A framework for finding transition states based on the nudged elastic band method, balancing accura...
A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, ...
Provides students, teachers and researchers the basic concepts in mathematics and their connection ...
A tutorial intended for experimental organic chemists, with emphasis on computational methods for l...
Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resour...
Summary of lecture course which aims to introduce the hierarchy of computational modeling methods u...
NIST database of small molecules with well established heat of formation, including results from ma...