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Title:Characterizing molecular structure by combining experimental measurements with density functional theory computations
Author(s):Lopez-Encarnacion, Juan M.
Subject(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.
Issue Date:2016-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2017-01-26

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