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Journal of Molecular Modeling|May 29, 2024
Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculationsS A A Alsaati, Rabab Saadoon Abdoon, Eman Hamid Hussein, et al.Journal of Molecular Modeling|May 27, 2024
Binding energies and hydrogen bonds effects on DNA-cisplatin interactions: a DFT-xTB studyValdemir Ludwig, Zélia Maria da Costa Ludwig, Marlon de Assis Modesto, et al.Journal of Molecular Modeling|April 18, 2024
Proposed molecular mechanism of non-competitive inhibition using molecular dynamics simulations between α-glucosidase enzyme and mangostin compound as antidiabeticAhmad Fariz Maulana, Iman Permana Maksum, Sriwidodo Sriwidodo, et al.Journal of Molecular Modeling|April 18, 2024
Effect of compressive strain on electronic and optical properties of Cr-doped monolayer WS2Yansong Mu, Guili Liu, Ran Wei, et al.Journal of Molecular Modeling|April 20, 2024
Magnetism and electronic properties of ConMoP (n = 1 ~ 5) cluster: a DFT studyTinghui Wu, Zhigang Fang, Jingli Song, et al.Journal of Molecular Modeling|April 19, 2024
Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analogTaki Eddine Ahmed Ardjani, Sofiane Daoudi, Mohamed Rafik Benaissa, et al.Journal of Molecular Modeling|April 16, 2024
Structural, elastic, mechanical, electronic, and optical properties of cubic K2Pb2O3 from first-principle studyQiao-Yan Cheng, Ya-Le Tao, Dai-He Fan, et al.Journal of Molecular Modeling|April 25, 2024
Molecular dynamics simulation of sensitivity of HMX, FOX-7, and TATB crystalsXuan Zhang, Qi-Jun Liu, Fu-Sheng Liu, et al.Journal of Molecular Modeling|April 24, 2024
Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compoundsMilena D Lessa, Stanislav R Stoyanov, José Walkimar M de Carneiro, et al.Journal of Molecular Modeling|April 24, 2024
Adsorption of Zn atoms by monolayer WS2 doped with different atoms X (X = O, Se, N, P, F, Cl): first principles studyYansong Mu, Guili Liu, Dan Su, et al.Pageof 696