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Journal of Molecular Modeling|August 21, 2020
Computer-aided design and property prediction of novel insensitive high-energy heterocycle-substituted derivatives of cage NNNAHPRaza Ullah Khan, Weihua ZhuJournal of Molecular Modeling|March 18, 2020
Computational insight into polynitromethyl- and polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazineRaza Ullah Khan, Weihua ZhuJournal of Computational Chemistry|March 18, 2025
Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton AffinitiesRaza Ullah Khan, Ralf Tonner-ZechJournal of Computational Chemistry|September 11, 2025
Geometrical Isotope Effects on Chemical Bonding in Hydrogen Bonded Systems: Combining Nuclear-Electronic Orbital DFT and Energy Decomposition AnalysisRaza Ullah Khan, Ralf Tonner-ZechJournal of Molecular Modeling|August 31, 2019
DFT studies on nitrogen-rich pyrazino [2, 3-e] [1, 2, 3, 4] tetrazine-based high-energy density compoundsRaza Ullah Khan, Simin Zhu, Weihua ZhuPageof 1