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Journal of Molecular Modeling|December 15, 2021
Selectivity mechanism of phosphodiesterase isoform inhibitor through in silico investigationsJunhao Huang, Baichun Hu, Ziqi Xu, et al.Journal of Molecular Modeling|December 10, 2021
Selective adsorption and dissociation of NO, NO2, and N2O molecules on Si-doped haeckelite boron nitride nanotube: an investigation for sensitive molecular sensors and catalystsAkbar Hassanpour, Maedeh Kamel, Saeideh Ebrahimiasl, et al.Journal of Molecular Modeling|December 10, 2021
Influence of donor-acceptor groups on the electrical and optical properties of C50 fullereneAli Ayoubikaskooli, Abdol Mohammad Ghaedi, Hamid Reza Shamlouei, et al.Journal of Molecular Modeling|January 12, 2022
Structural and molecular properties of complexes of biomolecules and metal-organic frameworks: dispersion-corrected DFT treatmentAnahita Bakhshandeh, Fatemeh Ardestani, Hamid Reza Ghorbani, et al.Journal of Molecular Modeling|December 28, 2021
Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cellsFareeha Yasmeen, Muhammad Usman Alvi, Yusra Alvi, et al.Journal of Molecular Modeling|December 28, 2021
The deleterious impact of a non-synonymous SNP on protein structure and function is apparent in hypertensionKavita Sharma, Kanipakam Hema, Naveen Kumar Bhatraju, et al.Journal of Molecular Modeling|December 31, 2021
DFT study on the gold(I)-catalyzed cycloaddition and rearrangement reactions of allene-containing allylic silyl etherYaMei Zhao, MengDan Huo, HongJi ZhouJournal of Molecular Modeling|December 31, 2021
Electronic properties and reactivity of oxidized graphene nanoribbons and their interaction with phenolSantiago José Guevara-Martínez, Francisco Villanueva-Mejia, Luis Olmos, et al.Journal of Molecular Modeling|January 13, 2022
Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuranK Periyasamy, P Sakthivel, G Venkatesh, et al.Journal of Molecular Modeling|January 13, 2022
Ursolic acid as a potential inhibitor of Mycobacterium tuberculosis cytochrome bc1 oxidase-a molecular modelling perspectiveNtombikayise Tembe, Kgothatso E Machaba, Umar Ndagi, et al.Pageof 693