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Journal of Computational Chemistry|October 15, 2020
ProteinUnet-An efficient alternative to SPIDER3-single for sequence-based prediction of protein secondary structuresKrzysztof Kotowski, Tomasz Smolarczyk, Irena Roterman-Konieczna, et al.Journal of Computational Chemistry|July 1, 2022
Molecular properties and tautomeric equilibria of isolated flavinsFelipe Curtolo, Guilherme M ArantesJournal of Computational Chemistry|June 16, 2022
Multiscale modeling of stochastic dynamics processes with MBN ExplorerIlia A Solov'yov, Gennady Sushko, Ida Friis, et al.Journal of Computational Chemistry|July 26, 2021
Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization studyAkhil S Nair, Anakuthil Anoop, Rajeev Ahuja, et al.Journal of Computational Chemistry|February 6, 2020
Prediction of catalytic activities of bis(imino)pyridine metal complexes by machine learningWenhong Yang, Timothy Tizhe Fidelis, Wen-Hua SunJournal of Computational Chemistry|February 6, 2020
Lone pairs mapping by Laplacian of 3 He NMR chemical shiftElena Yu Tupikina, Konstantin G Tokhadze, Gleb S Denisov, et al.Journal of Computational Chemistry|February 7, 2020
Systematic microsolvation approach with a cluster-continuum scheme and conformational samplingGregor N Simm, Paul L Türtscher, Markus ReiherJournal of Computational Chemistry|February 20, 2020
Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited statesAlistar Ottochian, Carmela Morgillo, Ilaria Ciofini, et al.Journal of Computational Chemistry|July 15, 2021
Comparison of group 14 elements in sp3 and sp2 environment by fragment structure energy analysisTaiji Nakamura, Tamotsu Uchiyama, Takako KudoJournal of Computational Chemistry|May 27, 2022
Some practical aspects of free energy calculations from molecular dynamics simulationSrikanta Sen, Lennart NilssonPageof 598