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Journal of Molecular Graphics & Modelling|December 15, 2019
First-principles study of structural, electronic, magnetic, thermodynamic and mechanical properties of ferromagnetic Mn2MoAl Heuslar alloyMuhammad Mushtaq, Sajad Ahmad Dar, Muhammad Atiff Sattar, et al.Journal of Molecular Graphics & Modelling|November 3, 2020
Interaction and thermal stability of carboxymethyl cellulose on α-Fe2O3(001) surface: ReaxFF molecular dynamics simulations studyBiswajit Saha, Abhay Sankar Patra, Asim Kumar Mukherjee, et al.Journal of Molecular Graphics & Modelling|October 23, 2020
Proposal of new spinel oxides semiconductors ZnGaO2, [ZnGaO2]:Mn3+ and Rh3+: ab-initio calculations and prospects for thermophysical and optoelectronic applicationsMuhammad Irfan, Sikander Azam, Thamraa Alshahrani, et al.Journal of Molecular Graphics & Modelling|November 1, 2020
In silico study for prediction of novel bioactivities of the endophytic fungal alkaloid, mycoleptodiscin B for human targetsUthpala S Deshapriya, D L Senal Dinuka, Pamoda B Ratnaweera, et al.Journal of Molecular Graphics & Modelling|September 18, 2020
Targeting shikimate pathway: In silico analysis of phosphoenolpyruvate derivatives as inhibitors of EPSP synthase and DAHP synthaseMaycon D de Oliveira, Jéssica de O Araújo, João M P Galúcio, et al.Journal of Molecular Graphics & Modelling|September 23, 2020
The effect of functionalization on solubility and plasmonic features of gold nanoparticlesMandana Tarakame Samani, Seyed Majid HashemianzadehJournal of Molecular Graphics & Modelling|September 8, 2020
Molecular mechanism of Hetero Diels-Alder reactions between (E)-1,1,1-trifluoro-3-nitrobut-2-enes and enamine systems in the light of Molecular Electron Density TheoryAgnieszka Kącka-Zych, Radomir JasińskiJournal of Molecular Graphics & Modelling|September 8, 2020
In silico characterisation of olive phenolic compounds as potential cyclooxygenase modulators. Part 1Julia Liang, Natalie P Bonvino, Andrew Hung, et al.Journal of Molecular Graphics & Modelling|September 26, 2020
Structural, electronic and optical properties of metalloid element (B, Si, Ge, As, Sb, and Te) doped g-ZnO monolayer: A DFT studySandhya Y Wakhare, Mrinalini D DeshpandeJournal of Molecular Graphics & Modelling|October 8, 2020
An integrated computational investigation to unveil the structural impacts of mutation on the InhA structural gene of Mycobacterium tuberculosisManikandan Jayaraman, Krishna RamadasPageof 400