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Insights into the determination of molecular structure from diffraction data using a Bayesian algorithm

Author
Henao, A.; Rovira-Esteva, M.; Vispa, A.; Tamarit, J. Ll.; Guardia, E.; Pardo, L.
Type of activity
Journal article
Journal
Journal of physics: condensed matter
Date of publication
2013-11-13
Volume
25
Number
45
DOI
10.1088/0953-8984/25/45/454217
Abstract
The determination of the molecular ordering in a liquid is still a controversial subject. There is no general consensus either on the methods to obtain reliable liquid structures or on the way to analyze them. Regardless of the method, it is very important to have a realistic molecular structure available that allows simulations to faithfully reproduce the sample features, and that minimizes the computing time in structure refinements. However, attention is not always paid to this point and mole...
Keywords
Diffraction data, Empirical potential structure refinement, Liquid structures, Markov chain monte carlo procedures, Molecular ordering, Reverse Monte Carlo, Structure refinements, ayesian algorithms
Group of research
CEBIM - Molecular Biotechnology Centre
CRnE - Barcelona Research Center in Multiscale Science and Engineering
GCM - Group of Characterization of Materials
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants