Files in this item

FilesDescriptionFormat

application/pdf

1919.pdf (16kB)
AbstractPDF

Description

 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 Type: Text Language: En URI: http://hdl.handle.net/2142/91344 Rights Information: Copyright 2016 by the authors Date Available in IDEALS: 2016-08-22
﻿