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Journal of Molecular Modeling|September 16, 2024
A statistical physics-based physicochemical study of L-phenylalanine adsorption on activated carbonSalah Knani, Sarra Wjihi, Mohamed Bouzid, et al.Journal of Molecular Modeling|March 9, 2024
Bistriazolotriazole-tetramine: commendable energetic moiety and cationRimpi Devi, Kalpana Sharma, Vikas D Ghule, et al.Journal of Molecular Modeling|February 20, 2024
Non-relativistic energy equations for diatomic molecules constrained in a deformed hyperbolic potential functionE Omugbe, E S Eyube, C A Onate, et al.Journal of Molecular Modeling|February 26, 2024
A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant propertiesHaitao Liu, Peng Chen, Xin Huang, et al.Journal of Molecular Modeling|February 20, 2024
First-principles study of the effects of doping B, N, and O on the photoelectric properties of Cr adsorbed GaSXiaotong Yang, Guili Liu, Jianlin He, et al.Journal of Molecular Modeling|February 20, 2024
Lead-free alternative cation (Ethylammonium) in organometallic perovskites for thermoelectric applicationsAnusha Dubey, Naincy Pandit, Rashmi Singh, et al.Journal of Molecular Modeling|February 29, 2024
A molecular dynamics simulation of the effect of the toluene catalytic ratios and initial temperature on the catalytic combustion of air/methane inside a microchannelSeyed Masoud Badakhshian, Babak Mehmandoust, Davood Toghraie, et al.Journal of Molecular Modeling|February 29, 2024
A B3LYP-D3 computational study of electronic, structural and torsional dynamic properties of mono-substituted naphthalenes: the effect of the nature and position of substituentAmina Benalia, Abdelali Boukaoud, Rachid Amrani, et al.Journal of Molecular Modeling|November 10, 2023
Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico studySubhendu Sekhar Bag, Sayantan Sinha, Soumya Dutta, et al.Journal of Molecular Modeling|November 12, 2023
Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculationsXuehua Zhang, Wenqi Liang, Guodong Zheng, et al.Pageof 696