Search results
Results from the WOW.Com Content Network
Biological Magnetic Resonance Data Bank University of Wisconsin biological molecules including ligands, cofactors, peptides, saccharides NMR spectroscopy "BMRB". BRENDA Technical University of Braunschweig: enzymes ligands "BRENDA". Carotenoids Database carotenoids CA "Carotenoids". 1195 CCCBDB: Computational Chemistry Comparison and Benchmark ...
NIST Computational Chemistry Comparison and Benchmark DataBase – Contains a database of thousands of computational and experimental results for hundreds of systems American Chemical Society Division of Computers in Chemistry – American Chemical Society Computers in Chemistry Division, resources for grants, awards, contacts and meetings.
A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures , spectra, reactions and syntheses, and thermophysical data.
MyriMatch is a database search program developed at the Vanderbilt University Medical Center designed to run in a single-computer environment or across an entire cluster of processing nodes. [10] NIST Mass Spectral Search v.3.0 Commercial Program
The NIST interatomic potential repository provides a collection of fitted interatomic potentials, either as fitted parameter values or numerical tables of the potential functions. [76] The OpenKIM [ 77 ] project also provides a repository of fitted potentials, along with collections of validation tests and a software framework for promoting ...
The calculated T1 [1] heat of formation (y axis) compared to the experimental heat of formation (x axis) for a set of >1800 diverse organic molecules from the NIST thermochemical database [14] with mean absolute and RMS errors of 8.5 and 11.5 kJ/mol, respectively. The T1 method.
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
The Computational Chemistry List (CCL) was established on January 11, 1991, as an independent electronic forum for chemistry researchers and educators from around the world. [1] According to the forum's web site, it is estimated that more than 3000 members in more than 50 countries are reading CCL messages regularly, and the discussions cover ...