A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes (English)
- New search for: Tognetti, Vincent
- New search for: Bouzbouz, Samir
- New search for: Joubert, Laurent
- New search for: Tognetti, Vincent
- New search for: Bouzbouz, Samir
- New search for: Joubert, Laurent
In:
Journal of Molecular Modeling
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23
, 1
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1-11
;
2016
- Article (Journal) / Electronic Resource
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Title:A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes
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Contributors:
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Published in:Journal of Molecular Modeling ; 23, 1 ; 1-11
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Publisher:
- New search for: Springer Berlin Heidelberg
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Place of publication:Berlin/Heidelberg
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Publication date:2016-12-09
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Size:11 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 23, Issue 1
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxaneSohlberg, Karl / Bazargan, Gloria / Angelo, Joseph P. / Lee, Choongkeun et al. | 2017
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DFT and TDDFT investigation of the Schiff base formed by tacrine and saccharinAcar, Nursel / Selçuki, Cenk / Coşkun, Emine et al. | 2016
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Simulation of NMR chemical shifts in heterocycles: a method evaluationBuß, Alexander / Koch, Rainer et al. | 2016
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Synthesis and theoretical studies on nitrogen-rich salts of bis[4-nitraminofurazanyl-3-azoxy]azofurazan (ADNAAF)Zheng, Chunmei / Chu, Yuting / Xu, Liwen / Lei, Wu / Wang, Fengyun / Xia, Mingzhu et al. | 2016
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Chemotherapeutic drug selectivity between wild-type and mutant BRaf kinases in colon cancerZhang, Jianchun / Ji, Tao et al. | 2016
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Comparative simulation study of chemical synthesis of functional DADNE materialLiu, Min Hsien / Liu, Chuan Wen et al. | 2016
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SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approachesJankowski, Piotr / Wieczorek, Władysław / Johansson, Patrik et al. | 2016
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Mechanisms for nickel(0)/N-heterocyclic carbene-catalyzed intramolecular alkene hydroacylation: insights from a DFT studyMeng, Qingxi / Wang, Fen et al. | 2016
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Modeling of low temperature adsorption of hydrogen in carbon nanoporesRogacka, Justyna / Firlej, Lucyna / Kuchta, Bogdan et al. | 2017
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Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational studyWang, Fang / Cao, Yuehan / Wei, Shiqian / Zhou, Ying et al. | 2017
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Docking and molecular dynamics studies on triclosan derivatives binding to FabIYang, Xuyun / Lu, Junrui / Ying, Ming / Mu, Jiangbei / Li, Peichun / Liu, Yue et al. | 2017
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A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile N-oxidesJasiński, Radomir / Jasińska, Ewa / Dresler, Ewa et al. | 2016
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Reliable prediction of adsorption isotherms via genetic algorithm molecular simulationLoftiKatooli, L. / Shahsavand, A. et al. | 2017
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A quantum chemistry evaluation of the stereochemical activity of the lone pair in $ Pb^{II} $ complexes with sequestering ligandsMoncomble, Aurélien / Cornard, Jean-Paul / Meyer, Michel et al. | 2017
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Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theoryHuang, Ying / Rong, Chunying / Zhang, Ruiqin / Liu, Shubin et al. | 2016
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Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysisde S. Vilhena, Felipe / de M. Carneiro, José Walkimar et al. | 2016
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Well-defined linear $ Au_{n} $ (n = 2–4) chains encapsulated in SWCNTs: a DFT studyLiu, Yiliang / Hua, Yawen / Yan, Anying / Wu, Shuang / Kong, Fanjie et al. | 2017
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Molecular dynamics study of nitrogen diffusion in nanocrystalline ironRazmara, Naiyer / Mohammadzadeh, Roghayeh et al. | 2016
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Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheetsSetoodeh, A. R. / Badjian, H. / Jahromi, H. Shirzadi et al. | 2016
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Insight into electrostatic initiation of nitramine explosivesTan, Bisheng / Li, Zhipeng / Guo, Xudong / Li, Jingming / Han, Yong / Long, Xinping et al. | 2016
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How do halogen bonds (S–O⋯I, N–O⋯I and C–O⋯I) and halogen–halogen contacts (C–I⋯I–C, C–F⋯F–C) subsist in crystal structures? A quantum chemical insightPandiyan, B. Vijaya / Deepa, P. / Kolandaivel, P. et al. | 2016
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Computational identification of novel entry inhibitor scaffolds mimicking primary receptor CD4 of HIV-1 gp120Andrianov, Alexander M. / Kashyn, Ivan A. / Tuzikov, Alexander V. et al. | 2017
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Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulationHang, Gui-yun / Yu, Wen-li / Wang, Tao / Wang, Jin-tao / Li, Zhen et al. | 2017
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Interactions of calcium with the external surfaces of fullerenes and endofullerenes doped with radioactive sodium iodideValderrama, Alejandro / Reynoso, Radamés / Gómez, Raúl W. / Marquina, Vivianne / Romero, Martín et al. | 2016
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DFT study of water adsorption on lignite molecule surfaceGao, Zhengyang / Ding, Yi / Yang, Weijie / Han, Wentao et al. | 2017
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Methylenecyclopropene: local vision of the first 1$ B_{2} $ excited stateRacine, Julien / Touadjine, Mohamed Abdelhak / Rahmouni, Ali / Humbel, Stéphane et al. | 2017
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Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation studyKumar, Jitendra / Umar, Tarana / Kausar, Tasneem / Mobashir, Mohammad / Nayeem, Shahid M. / Hoda, Nasimul et al. | 2016
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A theoretical study of the inhibition effect of PAMAM molecule on silica scaleChen, Chunyu / Bai, Ni / Zhang, Yan / Jiao, Lina / Xia, Mingzhu / Chen, Gang et al. | 2017
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Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water moleculesFodil, Rachida / Sekkal-Rahal, Majda / Sayede, Adlane et al. | 2017
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A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanesTognetti, Vincent / Bouzbouz, Samir / Joubert, Laurent et al. | 2016
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DFT study on the effects of catalysis by β-cyclodextrin in the reaction of p-nitrophenyl acetateCheng, Yamei / Wang, Xueye / Li, Weiwei / Chang, Dan et al. | 2017
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Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaicsSui, Mingyue / Li, Shuangbao / Pan, Qingqing / Sun, Guangyan / Geng, Yun et al. | 2017
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Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targetsMaia, Eduardo Habib Bechelane / Campos, Vinícius Alves / dos Reis Santos, Bianca / Costa, Marina Santos / Lima, Iann Gabriel / Greco, Sandro J. / Ribeiro, Rosy I. M. A. / Munayer, Felipe M. / da Silva, Alisson Marques / Taranto, Alex Gutterres et al. | 2017