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Journal of Computational Chemistry|June 7, 2022
Assessment of density functional approximations for N2 and CO2 physisorption on benzene and grapheneVíctor M Rayón, Iván CabriaJournal of Computational Chemistry|June 7, 2022
Actinium coordination chemistry: A density functional theory study with monodentate and bidentate ligandsJosef Tomeček, Cen Li, Georg SchreckenbachJournal of Computational Chemistry|June 7, 2022
Theoretical exploration of the reactivity of cellulose models under non-thermal plasma conditions-mechanistic and NBO studiesWalid Lamine, Frédéric Guégan, François Jérôme, et al.Journal of Computational Chemistry|December 8, 2022
A formula and numerical study on Ewald 1D summationCong PanJournal of Computational Chemistry|December 13, 2022
Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithmNicole M Roussey, Alex DicksonJournal of Computational Chemistry|June 9, 2022
Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction modelDario Vassetti, Frédéric LabatJournal of Computational Chemistry|May 10, 2022
Mechanistic aspects of the synthesis of seven-membered internal nitronates via stepwise [4 + 3] cycloaddition involving conjugated nitroalkenes: Molecular Electron Density Theory computational studyAgnieszka Kącka-Zych, Radomir JasińskiJournal of Computational Chemistry|November 26, 2022
A building-block database of distributed polarizabilities and dipole moments to estimate optical properties of biomacromolecules in isolation or in an explicitly solvated mediumRaphael F Ligório, José L Rodrigues, Anna Krawczuk, et al.Journal of Computational Chemistry|May 28, 2021
ESCASA: Analytical estimation of atomic coordinates from coarse-grained geometry for nuclear-magnetic-resonance-assisted protein structure modeling. I. Backbone and Hβ protonsEmilia A Lubecka, Adam LiwoJournal of Computational Chemistry|May 31, 2021
Understanding the intermolecular Diels-Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpointsLynda Merzoud, Frédéric Guégan, Henry Chermette, et al.Pageof 598