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Journal of Molecular Modeling|July 24, 2024
Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysisHamza Athmani, Amani Direm, Francisco A P Osório, et al.Journal of Molecular Modeling|July 24, 2024
A quantum mechanistic investigation into the unusual reactions of nitrilimine and nitrile oxide with 2,3,4,5-tetraphenylcyclopentadienoneBenjamin G Akonor, Albert Aniagyei, Caroline R Kwawu, et al.Journal of Molecular Modeling|July 31, 2024
Phographene as a new carbon allotrope for adsorption and detection of SO2, AsH3, NO2, CF3H, and CO2 air pollutant gaseous speciesAnupam Yadav, Mohammed Ahmed Mustafa, Amina Dawood Suleman, et al.Journal of Molecular Modeling|July 21, 2024
Exploring ethylene insertion reaction mechanism in nickel complexes: a comparative study by the reaction force and reaction electronic flux in molecular and SiO2-supported catalystsDaniela E Ortega, Diego Cortés-ArriagadaJournal of Molecular Modeling|July 29, 2024
Study on the regulation of ε-CL-20 by an external electric fieldJun Chen, Jiani Xu, Tingting Xiao, et al.Journal of Molecular Modeling|July 3, 2024
Effects of isotropic stress on the band structure elastic, optical, thermal, and x-ray diffraction properties of TiSnO3M Sana Ullah Sahar, M Ijaz Khan, S M Junaid Zaidi, et al.Journal of Molecular Modeling|June 28, 2024
Assessing the viability of hydrogen-based perovskites for optoelectronic and thermoelectric applications via first principle modelingLemya Amrani, Djillali Bensaid, Yahia Azzaz, et al.Journal of Molecular Modeling|July 7, 2024
Bionanosensor utilizing single-layer graphene for the detection of iridovirusManisha Makwana, Ajay M PatelJournal of Molecular Modeling|July 9, 2024
Study of the antidiabetic mechanism of berberine compound on FOXO1 transcription factor through molecular docking and molecular dynamics simulationsIman Permana Maksum, Rustaman Rustaman, Yusi Deawati, et al.Journal of Molecular Modeling|July 11, 2024
Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspectiveNery Villegas-EscobarPageof 696