Listar por tema "topological analysis"
Mostrando ítems 1-3 de 3
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A Combined Experimental and Theoretical Study on the Formation of Ag Filaments on β-Ag 2 MoO 4 Induced by Electron Irradiation
Wiley-VCH Verlag (2015)A combined experimental and theoretical study is presented to understand the novel observed nucleation and early evolution of Ag fi laments on β-Ag 2 MoO 4 crystals, driven by an accelerated electron beam from an electronic ... -
Inquiry of the electron density transfers in chemical Q1 Q2 reactions: a complete reaction path for the denitrogenation process of 2,3-diazabicyclo- [2.2.1]hept-2-ene derivatives
Royal Society of Chemistry (2015)A detailed study on all stages associated with the reaction mechanisms for the denitrogenation of 2,3-diazabicyclo[2.2.1]hept-2-ene derivatives (DBX, with X substituents at the methano-bridge carbon atom, X = H and OH) ... -
Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)
Taylor & Francis (2015)We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory ...