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Journal of Computational Chemistry|March 4, 2024
Study of absorption and emission spectra of substituted terthiophene compounds by methods of theoretical chemistryTomáš Kužela, Dmitrij Bondarev, Eva Kutálková, et al.Journal of Computational Chemistry|February 21, 2024
Development of a bottom-up coarse-grained model for interactions of lipids with TiO nanoparticlesMikhail Ivanov, Alexander P LyubartsevJournal of Computational Chemistry|February 19, 2024
An enantioselective study of β-cyclodextrin and ionic liquid-β-cyclodextrin towards propranolol enantiomers by molecular dynamic simulationsMohamad Adil Iman Ishak, Tan Tiek Aun, Nadiah Sidek, et al.Journal of Computational Chemistry|February 16, 2024
Chalcogen atom effect on the intersystem crossing kinetic constant of oxygen- and sulfur disubstituted heteroporphyrinsWichien Sang-Aroon, Marta Erminia Alberto, Marirosa Toscano, et al.Journal of Computational Chemistry|November 22, 2023
Spontaneous curvature generation by peptides in asymmetric bilayersSoohyung Park, Amy Rice, Wonpil Im, et al.Journal of Computational Chemistry|November 20, 2023
Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water moleculesChristoph Plett, Stefan Grimme, Andreas HansenJournal of Computational Chemistry|November 7, 2023
Predicting the effects of mutations on protein solubility using graph convolution network and protein language model representationJing Wang, Sheng Chen, Qianmu Yuan, et al.Journal of Computational Chemistry|October 25, 2023
Learning organo-transition metal catalyzed reactions by graph neural networksMotoji Sakai, Mitsunori Kaneshige, Koji YasudaJournal of Computational Chemistry|November 11, 2023
Photodissociation and formation of an ion-pair in CH2 FCl (HCFC-31)Albert J F W H de S Silva, Gessenildo P Rodrigues, Elizete Ventura, et al.Journal of Computational Chemistry|July 15, 2023
Reactions of a hydrogen atom with haloacetates in aqueous solutions: Computational evidence for proton-coupled electron transfer and competing mechanismsMirsada Ćehić, Ivana Nikšić-FranjićPageof 598