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Journal of Molecular Graphics & Modelling|October 21, 2025
Structural and electronic effects of M- and X-site substitution in M4Ag2BiX9 (M = Cs, Rb; X = Br, I) layered Zintl halidesMemoona Mehmood, Nahida Kousar, Farah Andleeb, et al.Journal of Molecular Graphics & Modelling|October 8, 2025
Solvent-dependent electronic, photophysical and nonlinear optical properties of azulene-based push-pull chromophores: A DFT approachDhanya P K, Arjun J, Navjot Kaur, et al.Journal of Molecular Graphics & Modelling|August 9, 2025
Comparative efficiency of structure activity relationship and proteochemometric modellingGeorgy S Malakhov, Dmitry A Karasev, Boris N SobolevJournal of Molecular Graphics & Modelling|August 9, 2025
Efficient structure elucidation and investigation on the antibacterial activity of Carbamide-Butanedioic Acid: DFT perspectivesRadhika P V, J T Anandhi, S K Amjath Kudos, et al.Journal of Molecular Graphics & Modelling|August 7, 2025
DFT study of SF6 decomposition species adsorption on Ni-doped InSe Monolayer: Insights into gas sensing performanceXiao-Qian Lin, Xin Zhang, Peng-Bin Pan, et al.Journal of Molecular Graphics & Modelling|August 17, 2025
Identification and deciphering novel compounds dynamics against DTYMK: A potential oncogene against pancreatic cancerAbdulaziz A Aloliqi, Hamid G MohamedJournal of Molecular Graphics & Modelling|February 10, 2026
Theoretical insights into adsorption behaviors and 17O nuclear magnetic resonance investigations of water clusters over xylitol-decorated hexagonal boron nitrideSongjin Zheng, Wei Shen, Di Kang, et al.Journal of Molecular Graphics & Modelling|February 12, 2026
First-principles calculations of structural, electronic, optical, and catalytic properties in gallium nitride-substituted iron carbonyl complexes: [Fe(CO)4(GaN)] and [Fe(CO)3(GaN)2]D Bavya, S Subashchandrabose, P Parthiban, et al.Journal of Molecular Graphics & Modelling|February 13, 2026
In silico investigation of complexes formed between chemical UV filters and cyclodextrins in waterGrigorios Megariotis, Georgios Mikaelian, Haralambos SarimveisJournal of Molecular Graphics & Modelling|February 5, 2026
Drug repurposing strategy to identify the putative leads against the Epidermal growth factor receptor (EGFR) from the USFDA-approved drug pool: Investigating the utility as an anticancer agentNemat Ali, Ali M Alaseem, M Arockia Babu, et al.Pageof 408