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Journal of Molecular Graphics & Modelling|December 27, 2023
End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiencySajjad Ali, Muhammad Salim Akhter, Muhammad Waqas, et al.Journal of Molecular Graphics & Modelling|December 16, 2023
Controlled dynamic variation of interfacial electronic and optical properties of lithium intercalated ZrO2/MoS2 vdW heterostructureM W Younis, Toheed Akhter, Masood Yousaf, et al.Journal of Molecular Graphics & Modelling|March 31, 2024
Thermal rectification in novel two-dimensional hybrid graphene/BCN sheets: A molecular dynamics simulationOmid Farzadian, Farrokh Yousefi, Mehdi Shafiee, et al.Journal of Molecular Graphics & Modelling|March 19, 2024
QSPR for the prediction of critical micelle concentration of different classes of surfactants using machine learning algorithmsNada Boukelkal, Soufiane Rahal, Redha Rebhi, et al.Journal of Molecular Graphics & Modelling|March 13, 2024
Development and uniqueness test of highly selective atomic topological indices based on the number of attached hydrogen atomsYue Luan, Xianlan Li, Dingling Kong, et al.Journal of Molecular Graphics & Modelling|March 13, 2024
Electronic, optical, and thermoelectric characteristics of (Ae)xFBiS2 (Ae=Sr, Ba, and x=1.7) layered materials useful in optical modulator devicesW Khan, A K Kushwaha, R Al-Amer, et al.Journal of Molecular Graphics & Modelling|March 2, 2024
First-principles study of LiFePO4 modified by graphene and defective graphene oxideZhenxing Chen, Fazhan Wang, Tingbi Li, et al.Journal of Molecular Graphics & Modelling|January 26, 2024
Harnessing the anti-cancer potential of linamarin: A computational study on design and hydrolysis mechanisms of its derivativesSenal D Liyanage, Dinara Gunasekera, Chinthaka N RatnaweeraJournal of Molecular Graphics & Modelling|December 9, 2023
Effect of electronegative atoms on π - π stacking and hydrogen bonding behavior in simple aromatic molecules - An Ab initio MD studySubhadip Banerjee, B L BhargavaJournal of Molecular Graphics & Modelling|December 8, 2023
Exploiting the role of coadsorbents on photovoltaic performances of dye sensitized solar cells: A DFT studyAnusuya Saha, Bishwajit GangulyPageof 408