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. (c) 2005 Elsevier B.V. All rights reserved.
Energy dispersive X-ray diffraction and molecular dynamics meet: The structure of liquid pyrrole
GONTRANI, LORENZO;CAMINITI, RUGGERO
2006-01-01
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. (c) 2005 Elsevier B.V. All rights reserved.
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