Visualitza Departament: Química Física i Analítica by font "Molecular Simulation, 2015, vol. 41, no 7"
Ara mostrant els elements 1-1 d 1
-
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 ...