Abstract Computer Assisted Structure Elucidation has been used for decades to discover the
chemical structure of unknown compounds. In this work we introduce the first open source …

Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

An open-source software package for creating and operating web-based structure and/or
reaction databases is presented. Besides standard search capabilities (text …

It appears so simple at first glance,“tautomers are isomers of organic compounds that readily
interconvert, usually by the migration of hydrogen from one atom to another”. If a chemist can …

We present our implementation autoCAS for fully automated multiconfigurational
calculations, which we also make available free of charge on our webpages. The graphical …

Organic chemistry is replete with complex relationships: for example, how a reactant's
structure relates to the resulting product formed; how reaction conditions relate to yield; how …

This review highlights, among others, the following reports in the field of computational
chemistry mostly for the years 2006 and 2007:(i) challenges to the authority of the B3LYP …

There is no particular point in time that determines when chemoinformatics was founded or
established. It slowly evolved from several, often quite humble beginnings. Scientists in …

chemicalize. org by ChemAxon is a free Web-based resource that adds extra contextual
chemical information into Web pages and documents. When one “chemicalizes” a Web …

AmberTools | Journal of Chemical Information and Modeling ACS ACS Publications C&EN CAS
Find my institution Log In Journal of Chemical Information and Modeling ACS Publications …