Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Patrick M. Hakey"'
Publikováno v:
IEEE Sensors Journal. 10:478-484
In this paper, the experimental terahertz (THz) spectrum of the illicit drug 3, 4-methylenedioxymethamphetamine hydrochloride (MDMA.HCl, C11H16O2N+·Cl-) has been rigorously modeled using solid-state density functional theory (DFT). The compound MDMA
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d4b7503ec4cd6c98e61287b68d90691
https://doi.org/10.1109/jsen.2009.2038445
https://doi.org/10.1109/jsen.2009.2038445
Publikováno v:
The Journal of Physical Chemistry A. 114:2945-2953
The terahertz (THz, far-infrared) spectra of enantiomerically pure and racemic crystalline serine were investigated using time-domain THz spectroscopy and solid-state density functional theory (DFT) in the spectral range of 10-90 cm(-1). The experime
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf2fbb55df69cdf5e0dd31613fd1c94a
https://doi.org/10.1021/jp911863v
https://doi.org/10.1021/jp911863v
Publikováno v:
The Journal of Physical Chemistry A. 113:13013-13022
The terahertz (THz) spectrum of phencyclidine hydrochloride from 7.0 to 100.0 cm(-1) has been measured at cryogenic (78.4 K) temperature. The complete structural analysis and vibrational assignment of the compound have been performed employing solid-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::29e023629fb922285d216823cd984294
https://doi.org/10.1021/jp907083u
https://doi.org/10.1021/jp907083u
Publikováno v:
ChemPhysChem. 10:2434-2444
The terahertz (THz) spectrum of the pharmaceutical (1R,2S)-(-)-ephedrine from 8.0 to 100.0 cm(-1) is investigated at liquid-nitrogen (78.4 K) temperature. The spectrum exhibits several distinct features in this range that are characteristic of the cr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95c331223be632c4c1339c0862b05209
https://doi.org/10.1002/cphc.200900293
https://doi.org/10.1002/cphc.200900293
Publikováno v:
Journal of Molecular Structure. 934:138-144
The structure of the amino acid salt glycine lithium sulfate (GLS) is determined by X-ray diffraction at 90 K and reveals no significant deviations from the previously reported room temperature structure. The vibrational spectrum of GLS is measured a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f5214c4d941c66b544e61f5ffc5dbd23
https://doi.org/10.1016/j.molstruc.2009.06.033
https://doi.org/10.1016/j.molstruc.2009.06.033
Publikováno v:
Chemical Physics Letters. 463:353-356
The terahertz (THz, far-infrared) spectrum of 3,4-methylene-dioxymethamphetamine hydrochloride (Ecstasy) is simulated using solid-state density functional theory. While a previously reported isolated-molecule calculation is noteworthy for the precisi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::50b4b0367bfeb01bbe82404c07a32272
https://doi.org/10.1016/j.cplett.2008.08.024
https://doi.org/10.1016/j.cplett.2008.08.024
Publikováno v:
The journal of physical chemistry. A. 114(12)
The terahertz (THz) spectrum of (S)-(+)-ketamine hydrochloride has been investigated from 10 to 100 cm(-1) (0.3-3.0 THz) at both liquid-nitrogen (78 K) and room (294 K) temperatures. Complete solid-state density functional theory structural analyses
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9069a6e7ea00063b4340279ceddbab6c
https://pubmed.ncbi.nlm.nih.gov/20187612
https://pubmed.ncbi.nlm.nih.gov/20187612
Publikováno v:
The journal of physical chemistry. A. 113(17)
The cryogenic terahertz spectrum of (+)-methamphetamine hydrochloride from 10.0 to 100.0 cm(-1) is presented, as is the complete structural analysis and vibrational assignment of the compound using solid-state density functional theory. This cryogeni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::357272398f434f6d0940fedc38d0b503
https://pubmed.ncbi.nlm.nih.gov/19331331
https://pubmed.ncbi.nlm.nih.gov/19331331
Publikováno v:
Acta Crystallographica Section E, Vol 64, Iss 8, Pp o1428-o1428 (2008)
Acta Crystallographica Section E: Structure Reports
Acta Crystallographica Section E: Structure Reports
The redetermined structure of 1,3,5-trinitro-1,3,5-triazacyclohexane, C3H6N6O6, at 90 (2) K has orthorhombic (Pbca) symmetry. It is of interest with respect to energetic compounds. The structure was originally investigated through X-ray diffraction b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::73b792b353586fb02968350cb53a5c9a
http://scripts.iucr.org/cgi-bin/paper?S1600536808019727
http://scripts.iucr.org/cgi-bin/paper?S1600536808019727
Publikováno v:
Frontiers in Optics 2008/Laser Science XXIV/Plasmonics and Metamaterials/Optical Fabrication and Testing.
This presentation will discuss recent efforts in the complete first-principles modeling of the terahertz spectra of a variety of different solid-state materials, with a focus on illicit drugs.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::21c391d824687fec3d5b391db8f68b51
https://doi.org/10.1364/ls.2008.lthb2
https://doi.org/10.1364/ls.2008.lthb2