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Journal of Computational Chemistry|September 28, 2022
Stability and bonding of carbon(0)-iron-N2 complexes relevant to nitrogenase co-factor: EDA-NOCV analysesSai Manoj N V T Gorantla, Harsha S Karnamkkott, Selvakumar Arumugam, et al.Journal of Computational Chemistry|June 8, 2011
Theoretical study on the unimolecular decomposition of thiophenolAla'a H Al-Muhtaseb, Mohammednoor Altarawneh, Mansour H Almatarneh, et al.Journal of Computational Chemistry|May 19, 2011
Giant magnetic moment of the core-shell Co13@Mn20 clusters: first-principles calculationsQun Jing, Hai-Bin Cao, Gui-Xian Ge, et al.Journal of Computational Chemistry|May 5, 2011
Role of nonlocal exchange in molecular crystals: the case of two proton-ordered phases of iceFrédéric Labat, Claude Pouchan, Carlo Adamo, et al.Journal of Computational Chemistry|May 5, 2011
Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteinsFlavio Forti, Leonardo Boechi, Dario A Estrin, et al.Journal of Computational Chemistry|May 5, 2011
Acceleration of a QM/MM-QMC simulation using GPUYutaka Uejima, Tomoharu Terashima, Ryo MaezonoJournal of Computational Chemistry|April 20, 2011
How to find an optimum cluster size through topological site properties: MoSx model clustersAlexander M Silva, Itamar BorgesJournal of Computational Chemistry|April 28, 2011
Parameterization of Org27569: an allosteric modulator of the cannabinoid CB1 G protein-coupled receptorHadley A Iliff, Diane L Lynch, Evangelia Kotsikorou, et al.Journal of Computational Chemistry|July 7, 2011
Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulationsJonah Z Vilseck, Somisetti V Sambasivarao, Orlando AcevedoJournal of Computational Chemistry|July 7, 2011
A comparison of neighbor search algorithms for large rigid moleculesSvetlana Artemova, Sergei Grudinin, Stephane RedonPageof 598