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Journal of Molecular Modeling|November 5, 2015
A theoretical investigation into the strength of N-NO2 bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C n H2n N-NO2 (n = 2-5), RDX and HMXBao-Guo Wang, Fu-de Ren, Wen-Jing ShiJournal of Molecular Modeling|August 15, 2015
Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory studyXiaoyan Jin, Rongbao Liao, Hai Wu, et al.Journal of Molecular Modeling|October 25, 2013
Stacking and hydrogen bond interactions between adenine and gallic acidIsidro Lorenzo, Ana M GrañaJournal of Molecular Modeling|October 16, 2013
Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational studyJaroslav V Burda, Zdeněk Futera, Zdeněk ChvalJournal of Molecular Modeling|October 22, 2013
Density functional theoretical study on the preferential selectivity of macrocyclic dicyclohexano-18-crown-6 for Sr⁺² ion over Th⁺⁴ ion during extraction from an aqueous phase to organic phases with different dielectric constantsA Boda, J M Joshi, Sk M Ali, et al.Journal of Molecular Modeling|November 17, 2011
A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cagesJavad Beheshtian, Zargham Bagheri, Mohammad Kamfiroozi, et al.Journal of Molecular Modeling|February 28, 2012
3D-QSAR study of Chk1 kinase inhibitors based on dockingLingzhou Zhao, Yongjuan Liu, Shiyuan Hu, et al.Journal of Molecular Modeling|March 22, 2012
Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approachVipin Kumar, Shyam Kishor, Lavanya M RamaniahJournal of Molecular Modeling|March 22, 2012
In silico development, validation and comparison of predictive QSAR models for lipid peroxidation inhibitory activity of cinnamic acid and caffeic acid derivatives using multiple chemometric and cheminformatics toolsIndrani Mitra, Achintya Saha, Kunal RoyJournal of Molecular Modeling|June 9, 2012
Theoretical study of the pH-dependent antioxidant properties of vitamin CJon I Mujika, Jon M MatxainPageof 696