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Journal of Computational Chemistry|October 10, 2018
Representation of DNA environment: Spiral staircase distribution functionIrina Silanteva, Andrei V KomolkinJournal of Computational Chemistry|July 5, 2017
Nitrogen-doped C60 as a robust catalyst for CO oxidationI-Hsiang Lin, Yu-Huan Lu, Hsin-Tsung ChenJournal of Computational Chemistry|May 5, 2018
Initial excited-state relaxation of locked retinal protonated schiff base chromophore. An insight from coupled cluster and multireference perturbation theory calculationsDawid Grabarek, Tadeusz AndruniówJournal of Computational Chemistry|April 11, 2018
Exact and exclusive electron localization indices within QTAIM atomic basinsJurgens H de Lange, Ignacy CukrowskiJournal of Computational Chemistry|May 25, 2019
Thiophenols, Promising Scavengers of Peroxyl Radicals: Mechanisms and kineticsMirzam Carreon-Gonzalez, Annik Vivier-Bunge, Juan Raul Alvarez-IdaboyJournal of Computational Chemistry|May 10, 2019
Exploring self-organization of molecular tether molecules on a gold surface by global structure optimizationAntonia Freibert, Johannnes M Dieterich, Bernd HartkeJournal of Computational Chemistry|May 12, 2019
CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solidsGiorgia Beata, Gianpaolo Perego, Bartolomeo CivalleriJournal of Computational Chemistry|May 1, 2019
Introduction of a bounded penalty function in contact-assisted simulations of protein structures to omit false restraintsEmilia A Lubecka, Adam LiwoJournal of Computational Chemistry|December 15, 2019
A dispersion-corrected density functional theory study of the noncovalent interactions between nucleobases and carbon nanotube models containing stone-wales defectsFlavio F Contreras-Torres, Elena V Basiuk, Vladimir A BasiukJournal of Computational Chemistry|December 17, 2019
Atomistic Insights into Photoprotein Formation: Computational Prediction of the Properties of Coelenterazine and Oxygen Binding in ObelinThomas M Griffiths, Aaron J Oakley, Haibo YuPageof 598