In this work, a coupled experimental–theoretical protocol for the study of molecular liquids is reported. Energy dispersive X-ray diffraction results are successfully interpreted with molecular dynamics. Several models, differing for geometry and force field are presented; their behavior in reproducing experimental data is discussed.
Gontrani Lorenzo, R.F. (2006). Energy dispersive X-ray diffraction and molecular dynamics meet: The structure of liquid pyrrole. CHEMICAL PHYSICS LETTERS, 417(1-3), 200-205 [10.1016/j.cplett.2005.10.021].
Energy dispersive X-ray diffraction and molecular dynamics meet: The structure of liquid pyrrole
Gontrani Lorenzo
;
2006
Abstract
In this work, a coupled experimental–theoretical protocol for the study of molecular liquids is reported. Energy dispersive X-ray diffraction results are successfully interpreted with molecular dynamics. Several models, differing for geometry and force field are presented; their behavior in reproducing experimental data is discussed.File in questo prodotto:
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