69165 20201216081417.0 doi 10.1155/2016/4058478 sideral 103348 ART-2016-103348 eng Chamorro-Posada, P. A study of the far infrared Spectrum of N -Acetyl-D-Glucosamine using THz-TDS, FTIR, and semiempirical quantum chemistry methods 2016 Access copy available to the general public Unrestricted The far infrared spectrum of N-acetyl-D-glucosamine has been studied by combining THz-TDS and FTIR characterization techniques with theoretical studies based on semiempirical quantum chemistry methods. A strong spectral peak at 60 cm-1 has been identified, which constitutes the main signature of the material in the terahertz band. Calculated molecular vibrations are in good qualitative and semiquantitative agreement with both the THz-TDS and FTIR experiments. In comparison to previous DFT-based studies, the semiempirical approach chosen herein, suitable for parallel multi-core and GPU acceleration, allows for a full study using periodic boundary conditions and no further approximations within a constrained computing time. info:eu-repo/grantAgreement/ES/MINECO/TEC2011-28683-C02-02 info:eu-repo/grantAgreement/ES/MINECO/TEC2015-69665-R info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 0.761 2016 SPECTROSCOPY 33 / 41 = 0.805 2016 Q4 T3 BIOCHEMICAL RESEARCH METHODS 74 / 77 = 0.961 2016 Q4 T3 0.215 2016 Analytical Chemistry 2016 Q4 Spectroscopy 2016 Q4 Atomic and Molecular Physics, and Optics 2016 Q4 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Silva-Castro, I. Vázquez-Cabo, J. (orcid)0000-0003-2713-2786 Martín-Ramos, P. Universidad de Zaragoza López-Santos, J.M. Martín-Gil, J. 5011 500 Universidad de Zaragoza Dpto. CC.Agrar.y Medio Natural Area Ingeniería Agroforestal 2016 (2016), 4058478 [7 pp] J. spectrosc. Journal of Spectroscopy 2314-4920 3260236 http://zaguan.unizar.es/record/69165/files/texto_completo.pdf Versión publicada 94039 http://zaguan.unizar.es/record/69165/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:69165 driver articulos 2020-12-16-08:10:03 ARTICLE