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Journal of Computational Chemistry|November 9, 2023
Discovery of a series of silicon-based ferrimagnets in CrMnSin (n = 4-20) clustersKai Wang, Ying Zhang, Chaoyong Wang, et al.Journal of Computational Chemistry|October 17, 2023
Small molecules (CO2 , iPrNCO, and iPrNCNiPr) activation by the metallomimetics (μ-Hydrido) diborane anion: A DFT investigation on mechanism and chemoselectivity controllingChenFei Sun, Qing Liu, Lingpeng Meng, et al.Journal of Computational Chemistry|September 25, 2023
Mechanisms of CH4 activation over oxygen-preadsorbed transition metals by ReaxFF and AIMD simulationsJie Wang, Gui-Chang WangJournal of Computational Chemistry|September 23, 2024
Facile heterolytic bond splitting of molecular chlorine upon reactions with Lewis bases: Comparison with ICl and I2Anna V Pomogaeva, Anna S Lisovenko, Alexey Y TimoshkinJournal of Computational Chemistry|September 20, 2024
Modeling the effect of substituents on the electronically excited states of indole derivativesJordan Howe, Salsabil Abou-Hatab, Spiridoula MatsikaJournal of Computational Chemistry|June 7, 2023
A DFT and kinetic study: Is it possible to prepare epoxides without catalysts using the in-situ generated peroxy radicals or peroxides by one-step method?Yufeng Wu, Jiajie Kang, Wei Gao, et al.Journal of Computational Chemistry|November 30, 2024
Unveiling the Antiferromagnetic Properties of Cr2Pbn (n = 3-20) ClustersKai Wang, Shuai Xu, Yan ZhangJournal of Computational Chemistry|December 2, 2024
MolAR: Memory-Safe Library for Analysis of MD Simulations Written in RustSemen YesylevskyyJournal of Computational Chemistry|November 4, 2024
Excited state relaxation mechanisms of paracetamol and acetanilideDanillo Valverde, Roiney Beal, Paulo Fernando Bruno Gonçalves, et al.Journal of Computational Chemistry|October 25, 2024
Investigation of the complete encapsulation process of the noble gases by cryptophanesDušan Ćoćić, Liu Yang, Ralph Puchta, et al.Pageof 593