Journal of Computational Chemistry – School of Chemistry

Journal of Computational Chemistry

Prediction of acid pKa values in the solvent acetone based on COSMO‐RS

Journal of Computational Chemistry, EarlyView.

By nNiklas Sülzner, nJulia Haberhauer, nChristof Hättig, nArnim Hellwegn, 3 years ago

Journal of Computational Chemistry

ZZS similarity tool: The online tool for similarity screening to identify chemicals of potential concern

Journal of Computational Chemistry, EarlyView.

By nPim N. H. Wassenaar, nEmiel Rorije, nMartina G. Vijver, nWillie J. G. M. Peijnenburgn, 3 years ago

Journal of Computational Chemistry

Bonding character of intermediates in on‐surface Ullmann reactions revealed with energy decomposition analysis

Journal of Computational Chemistry, EarlyView.

By , 3 years ago

Journal of Computational Chemistry

The Pfizer Crystal Structure Database: An essential tool for structure‐based design at Pfizer

Journal of Computational Chemistry, EarlyView.

By , 3 years ago

Journal of Computational Chemistry

Overlapping electron density and the global delocalization of π‐aromatic fragments as the reason of conductivity of the biphenylene network

Journal of Computational Chemistry, EarlyView.

By nPavel Rublev, nNikolay V. Tkachenko, nAlexander I. Boldyrevn, 3 years ago

Journal of Computational Chemistry

Towards improved FAIRness of the ThermoML Archive

Journal of Computational Chemistry, Volume 43, Issue 12, Page 879-887, May 5, 2022.

By , 3 yearsMarch 25, 2022 ago