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Journal of Molecular Modeling|April 10, 2024
Ab-initio study of strain-tunable g-GaN/BN nanoheterostructure for optoelectronic and photocatalytic applicationsNitika, Dharamvir Singh Ahlawat, Sandeep AroraJournal of Molecular Modeling|January 7, 2026
Molecular dynamics simulations and spectroscopic study of the microstructural solvation shells, transport, and dielectric properties of the {K2CO3-H2O} system at various concentrationsAyoub Lahmidi, Soumia Chliyah, Sanaa Rabii, et al.Journal of Molecular Modeling|February 3, 2026
Computational investigation of medicinal plants' active ingredient effects as a potential Zika virus treatment: molecular docking, molecular dynamics simulations, ADMET screening, and DFTFarid Elbamtari, Etibaria Belghalia, Khadija Zaki, et al.Journal of Molecular Modeling|February 3, 2026
Effect of single-solvent systems on the predicted crystal morphology of α-CL-20: a molecular dynamics and modified attachment energy studyZhijiang Yue, Zhenfeng Jia, Qingying Duan, et al.Journal of Molecular Modeling|February 11, 2026
Theoretical insights into charge transport and photophysical properties of conjugated azaphosphole scaffoldsMuhammad Khalid Shabir, Muhammad Naveed Anjum, Muhammad Jawwad Saif, et al.Journal of Molecular Modeling|January 31, 2026
A DFT-D2 study on adsorption of iodonitromethane on doped (B, N & Fe) and Fe-functionalized monovacancy graphene surfacesRajesh Kumar Chatra, Deepak Tomar, K Dhana Sai Shree, et al.Journal of Molecular Modeling|January 27, 2026
Disruption of the intramolecular interaction between human lung cancer-related EGFR kinase domain and carboxy-terminal tail by intra-Tyr1016 phosphorylation or extra-peptidic competitorsTian-Chang Zhen, Yan Wu, Xian-Qi ZhangJournal of Molecular Modeling|January 28, 2026
Electronic, optical, and mechanical properties of a novel high-symmetry silicon carbide predicted using first-principles calculationsJinlong Xiong, Zhengwei Shui, Qiang Luo, et al.Journal of Molecular Modeling|December 10, 2025
Modeling the chelation of methionine hydroxy analogue D,L-2-hydroxy-4(methylthio) butanoic acid with Mn+2, Fe+2, Cu+2, and Zn+2Alimet Sema ÖzenJournal of Molecular Modeling|November 25, 2025
Molecular simulations of the early structural development of normal alkanes with different chain lengths and structural configurations upon immediately cooling from their meltsPatcharaporn Teeranontmongkol, Go Matsuba, Visit Vao-SoongnernPageof 696