Characterizing molecular structure by combining experimental measurements with density functional theory computations
Lopez-Encarnacion, Juan M.
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https://hdl.handle.net/2142/91344
Description
Title
Characterizing molecular structure by combining experimental measurements with density functional theory computations
Author(s)
Lopez-Encarnacion, Juan M.
Issue Date
2016-06-23
Keyword(s)
Comparing theory and experiment
Abstract
In this talk, the power and synergy of combining experimental measurements with density functional theory computations as a single tool to unambiguously characterize the molecular structure of complex atomic systems is shown. Here, we bring three beautiful cases where the interaction between the experiment and theory is in very good agreement for both finite and extended systems: 1) Characterizing Metal Coordination Environments in Porous Organic Polymers: A Joint Density Functional Theory and Experimental Infrared Spectroscopy Study\footnote{J.M. L\'{o}pez-Encarnaci\'{o}n, K.K. Tanabe, M.J.A. Johnson, J. Jellinek, Chemistry–A European Journal 19 (41), 13646-13651}
2) Characterization of Rhenium Compounds Obtained by Electrochemical Synthesis After Aging Process\footnote{A. Vargas-Uscategui, E. Mosquera, J.M. L\'{o}pez-Encarnaci\'{o}n, B. Chornik, R. S. Katiyar, L. Cifuentes, Journal of Solid State Chemistry 220, 17-21}
and 3) Infrared Study of H(D)$_{2}$ + Co$_{4}$$^{+}$ Chemical Reaction: Characterizing Molecular Structures.
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