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Journal of Computational Chemistry|February 9, 2024
Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydrideLaura Grazioli, Luca T Schleicher, Stella Stopkowicz, et al.Journal of Computational Chemistry|February 26, 2024
Machine learning assisted analysis of equivalent circuit usage in electrochemical impedance spectroscopy applicationsCarl Philipp Klemm, Till FrömlingJournal of Computational Chemistry|February 5, 2024
Limiting factors in the accuracy of DFT calculation for redox potentialsBun ChanJournal of Computational Chemistry|May 23, 2024
Tinned: A symbolic library for response theory and high-order derivativesBin GaoJournal of Computational Chemistry|May 18, 2024
Theoretical study on the mechanism of alcohol photooxidation on Nb2O5 surfaceWei-Wei Wang, Tsunehiro Tanaka, Masahiro EharaJournal of Computational Chemistry|May 14, 2024
orbital ordering patterns in KBF (B = Sc, Ti, Fe, Co) perovskitesFabien Pascale, Philippe D'Arco, Sami Mustapha, et al.Journal of Computational Chemistry|May 11, 2024
Ruthenium complexes bearing nile red chromophore and one of its derivative: Theoretical evaluation of PDT-related propertiesPierraffaele Barretta, Stefano Scoditti, Daniele Belletto, et al.Journal of Computational Chemistry|June 3, 2024
POMSimulator: An open-source tool for predicting the aqueous speciation and self-assembly mechanisms of polyoxometalatesEnric Petrus, Jordi Buils, Diego Garay-Ruiz, et al.Journal of Computational Chemistry|May 24, 2024
A systematic DFT study of structure and electronic properties of titanium dioxideAsma Marzouk, Konstantinos D Papavasileiou, Loukas D Peristeras, et al.Journal of Computational Chemistry|May 7, 2024
GraphEGFR: Multi-task and transfer learning based on molecular graph attention mechanism and fingerprints improving inhibitor bioactivity prediction for EGFR family proteins on data scarcityBundit Boonyarit, Nattawin Yamprasert, Pawit Kaewnuratchadasorn, et al.Pageof 593