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Journal of Computational Chemistry|October 25, 2019
Smoothed Spherical Truncation based on Fuzzy Membership Functions: Application to the Molecular EncodingCésar R García-Jacas, Yovani Marrero-Ponce, Carlos A Brizuela, et al.Journal of Computational Chemistry|May 16, 2021
Geometry dependence of excitonic couplings and the consequences for configuration-space samplingNils Schieschke, Beatrix M Bold, Philipp M Dohmen, et al.Journal of Computational Chemistry|August 14, 2021
Arene and functionalized arene based two dimensional organic-inorganic hybrid perovskites for photovoltaic applicationsMoumita Kar, Atish Ghosh, Ritabrata Sarkar, et al.Journal of Computational Chemistry|August 19, 2021
Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applicationsSara Tortorella, Emanuele Carosati, Giulia Sorbi, et al.Journal of Computational Chemistry|August 19, 2021
ePharmer: An integrated and graphical software for pharmacophore-based virtual screeningYuxia Mao, Shiliang Li, Bojie Gong, et al.Journal of Computational Chemistry|August 11, 2021
Study of protein fluctuation with an effective inter-Cα atomic potential derived from average distances between amino acids in proteinsTakeshi KikuchiJournal of Computational Chemistry|August 22, 2021
Tuning the metal-ligand bond in the σ-complexes of stannylenes and azabenzenesBarbara Bankiewicz, Stephan Kupfer, Piotr MatczakJournal of Computational Chemistry|August 13, 2021
Density functionals with full nonlocal exchange, nonlocal rung-3.5 correlation, and D3 dispersion: Combined accuracy for general main-group thermochemistry, kinetics, and noncovalent interactionsChloe Ramos, Jeremiah Muehlbrad, Benjamin G JaneskoJournal of Computational Chemistry|August 20, 2021
Pseudospectral implementations of long-range corrected density functional theoryYixiang Cao, Mathew D Halls, Tati Reddy Vadicherla, et al.Journal of Computational Chemistry|August 24, 2022
Conformer-RL: A deep reinforcement learning library for conformer generationRunxuan Jiang, Tarun Gogineni, Joshua Kammeraad, et al.Pageof 598