000069165 001__ 69165
000069165 005__ 20201216081417.0
000069165 0247_ $$2doi$$a10.1155/2016/4058478
000069165 0248_ $$2sideral$$a103348
000069165 037__ $$aART-2016-103348
000069165 041__ $$aeng
000069165 100__ $$aChamorro-Posada, P.
000069165 245__ $$aA study of the far infrared Spectrum of N -Acetyl-D-Glucosamine using THz-TDS, FTIR, and semiempirical quantum chemistry methods
000069165 260__ $$c2016
000069165 5060_ $$aAccess copy available to the general public$$fUnrestricted
000069165 5203_ $$aThe 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.
000069165 536__ $$9info:eu-repo/grantAgreement/ES/MINECO/TEC2011-28683-C02-02$$9info:eu-repo/grantAgreement/ES/MINECO/TEC2015-69665-R
000069165 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/
000069165 590__ $$a0.761$$b2016
000069165 591__ $$aSPECTROSCOPY$$b33 / 41 = 0.805$$c2016$$dQ4$$eT3
000069165 591__ $$aBIOCHEMICAL RESEARCH METHODS$$b74 / 77 = 0.961$$c2016$$dQ4$$eT3
000069165 592__ $$a0.215$$b2016
000069165 593__ $$aAnalytical Chemistry$$c2016$$dQ4
000069165 593__ $$aSpectroscopy$$c2016$$dQ4
000069165 593__ $$aAtomic and Molecular Physics, and Optics$$c2016$$dQ4
000069165 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000069165 700__ $$aSilva-Castro, I.
000069165 700__ $$aVázquez-Cabo, J.
000069165 700__ $$0(orcid)0000-0003-2713-2786$$aMartín-Ramos, P.$$uUniversidad de Zaragoza
000069165 700__ $$aLópez-Santos, J.M.
000069165 700__ $$aMartín-Gil, J.
000069165 7102_ $$15011$$2500$$aUniversidad de Zaragoza$$bDpto. CC.Agrar.y Medio Natural$$cArea Ingeniería Agroforestal
000069165 773__ $$g2016 (2016), 4058478 [7 pp]$$pJ. spectrosc.$$tJournal of Spectroscopy$$x2314-4920
000069165 8564_ $$s3260236$$uhttps://zaguan.unizar.es/record/69165/files/texto_completo.pdf$$yVersión publicada
000069165 8564_ $$s94039$$uhttps://zaguan.unizar.es/record/69165/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000069165 909CO $$ooai:zaguan.unizar.es:69165$$pdriver$$particulos
000069165 951__ $$a2020-12-16-08:10:03
000069165 980__ $$aARTICLE