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Journal of Molecular Graphics & Modelling|May 31, 2025
Exploring the capabilities of metal-doped phthalocyanine (MPC, M = Co, Cu, Fe, Ni, Zn) for adsorption of CO2: A DFT studyKhalida Abaid Samawi, Shaimaa Imad Ali, Taghried A Salman, et al.Journal of Molecular Graphics & Modelling|May 30, 2025
Thermal decomposition mechanism of HMX/DNAN at high temperatures by reactive molecular dynamics simulationsTianhao Li, Fang Chen, Guoqi Guo, et al.Journal of Molecular Graphics & Modelling|April 27, 2025
Fine-tuning property domain weighting factors and the objective function in force-field parameter optimizationRobin Strickstrock, Alexander Hagg, Marco Hülsmann, et al.Journal of Molecular Graphics & Modelling|April 26, 2025
In silico design of ankyrin repeat proteins that bind to the insulin-like growth factor type 1 receptorJosé Daniel Mahecha-Ortíz, Sergio Enríquez-Flores, Ignacio De la Mora De la Mora, et al.Journal of Molecular Graphics & Modelling|October 24, 2025
Investigation of the sensing behavior of C4N3 for the detection of Benz[a]anthracene, chrysene, and chlorinated organic pollutants: A computational studyMehvish Perveen, Muhammad Zahid, Abdul Qayyum, et al.Journal of Molecular Graphics & Modelling|November 10, 2025
Structural preferences and multiple bonding interactions in hetero-closo-dodecaborates of group-14 elements - A theoretical studyBrindha Veerappan, Krishnamoorthy Bellie SundaramJournal of Molecular Graphics & Modelling|October 28, 2025
Computational modelling of structural, mechanical, and optoelectronic features of chalcogenides VIn3X4 (X = S, Se) spinel-defect materialsAsghar Hussain, Ali B M Ali, Muhammad Khuram Shahzad, et al.Journal of Molecular Graphics & Modelling|October 22, 2025
Computational insights into the corrosion inhibition mechanism of hyoscyamine and zonisamide on mild steel: A combined DFT, MD, and NCI analysisValentine Chikaodili Anadebe, Collince Omondi Awere, Abhinay Thakur, et al.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.Pageof 408