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Journal of Computational Chemistry|August 14, 2024
Structure and intermolecular interactions in ionic liquid 1-ethyl-3-methylimidazolium bromide and its aqueous solutions investigated by vibrational spectroscopy and quantum chemical computationsSergey A Katsyuba, Stefan GrimmeJournal of Computational Chemistry|August 16, 2024
Energetics and spectroscopic studies of clusters and the temperature dependencies of the isomers: An approach based on a combined recipe of parallel tempering and quantum chemical methodsPulak Naskar, Srijeeta TalukderJournal of Computational Chemistry|August 17, 2024
PGA: A new particle swarm optimization algorithm based on genetic operators for the global optimization of clustersKai WangJournal of Computational Chemistry|August 13, 2024
The high electron mobility for spin-down channel of two-dimensional spin-polarized half-metallic ferromagnetic EuSi2N4 monolayerBo Zhang, Huai-Qian Wang, Hui-Fang Li, et al.Journal of Computational Chemistry|June 26, 2024
Monovalent cation binding to model systems and the macrocyclic depsipeptide, emodepsideGovindan Subramanian, Kanika Manchanda, Yirong Mo, et al.Journal of Computational Chemistry|May 3, 2024
Deep reinforcement learning in chemistry: A reviewBhuvanesh Sridharan, Animesh Sinha, Jai Bardhan, et al.Journal of Computational Chemistry|May 4, 2024
Interpretation of molecular electron transport in ab initio many-electron framework incorporating zero-point nuclear motion effectsDávid P Jelenfi, Attila Tajti, Péter G SzalayJournal of Computational Chemistry|May 3, 2024
Extended N-centered ensemble density functional theory of double electronic excitationsFilip Cernatic, Emmanuel FromagerJournal of Computational Chemistry|May 2, 2024
Expanding chalcogen bonds in thiophenes to interactions with halogensBruna R Ferreira, Francisco A Martins, Matheus P FreitasJournal of Computational Chemistry|June 5, 2024
Nature of partial sigma bondLam H Nguyen, Thanh N TruongPageof 598