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Journal of Computational Chemistry|August 19, 2023
polyGraft 1.0: A program for molecular structure and topology generation of polymer-grafted hybrid nanostructuresGuang ChenJournal of Computational Chemistry|October 6, 2023
High throughput selection of organic cathode materialsDiego López-Carballeira, Tomáš PolcarJournal of Computational Chemistry|September 27, 2023
Impact of dielectric constant of solvent on the formation of transition metal-ammine complexesDebashree Manna, Rabindranath Lo, Vijay Madhav Miriyala, et al.Journal of Computational Chemistry|September 25, 2023
DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large-scale dockingTrent E Balius, Y Stanley Tan, Mayukh ChakrabartiJournal of Computational Chemistry|September 22, 2023
Toward accurate modeling of structure and energetics of bulk hexagonal boron nitrideMichal Novotný, Matúš Dubecký, František KarlickýJournal of Computational Chemistry|July 24, 2023
Photophysics of tz Adenine and tz Guanine fluorescent nucleobases embedded into DNA and RNARoiney Beal, Danillo Valverde, Paulo F B Gonçalvez, et al.Journal of Computational Chemistry|July 5, 2023
Understanding chemistry with the symmetry-decomposed Voronoi deformation density charge analysisCeline Nieuwland, Pascal Vermeeren, F Matthias Bickelhaupt, et al.Journal of Computational Chemistry|July 27, 2023
A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole (DPP) systems: Optoelectronic properties and intramolecular charge transfer effectsGabriel Monteiro-de-Castro, Itamar BorgesJournal of Computational Chemistry|July 25, 2023
Molecular dynamics studies of the solubility behavior of carbon dioxide (CO2 ), difluoromethane (R-32), 1-chloro-3,3,3-trifluoropropene (R-1233zd(E)) and 2,3,3,3-tetrafluoro-1-propene (R-1234yf) in pentaerythritol tetra(2-ethylhexanoate) (PEB8), pentaerythritol tetrabutyrate (PEC4) and pentaerythritol tetraoctanoate (PEC8)Jan Bode, Gabriele RaabeJournal of Computational Chemistry|June 20, 2023
DFT study on the catalytic decomposition of hydrogen peroxide by iron complexes of nitrilotriacetateHsing-Yin Chen, Yu-Fen LinPageof 594