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Academic Article
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Homonuclear versus heteronuclear resonance-assisted hydrogen bonds: tautomerism, aromaticity, and intramolecular hydrogen bonding in heterocyclic systems with different exocyclic proton donor/acceptor.
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Academic Article
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Ethanolysis of N-substituted norbornane epoxyimides: discovery of diverse pathways depending on substituent's character.
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Academic Article
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Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics.
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Academic Article
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Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be).
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Academic Article
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Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds.
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Academic Article
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In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation.
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Academic Article
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Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on a soil organic matter. A DFT M05 computational study.
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Academic Article
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Prediction of CL-20 chemical degradation pathways, theoretical and experimental evidence for dependence on competing modes of reaction.
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Academic Article
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Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone-iminoenol systems.
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Academic Article
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CL-20 photodecomposition: ab initio foundations for identification of products.
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Academic Article
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Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study.
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Concept
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Heterocyclic Compounds
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Concept
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Heterocyclic Compounds, 1-Ring
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