Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Saba Bee"'
Publikováno v:
Biopolymers. 101:795-813
We have determined the geometric, vibrational, and electronic properties of N-acetylglycine oligomers by performing density functional theory quantum chemical calculations. The normal mode analysis was performed and the potential energy distribution
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d4edad87e733be81a5d12e4ba8e36e33
https://doi.org/10.1002/bip.22458
https://doi.org/10.1002/bip.22458
Autor:
Archana Gupta, V.K. Rastogi, Saba Bee, Soni Mishra, Poonam Rawat, Poonam Tandon, Parag Agarwal
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 121:464-482
FT-IR (4000-400 cm(-1)) and FT-Raman (4000-200 cm(-1)) spectral measurements on solid 2,6-dichlorobenzonitrile (2,6-DCBN) have been done. The molecular geometry, harmonic vibrational frequencies and bonding features in the ground state have been calc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b626feb51f9a284a82ad6042888a7e1
https://doi.org/10.1016/j.saa.2013.10.104
https://doi.org/10.1016/j.saa.2013.10.104
Publikováno v:
Computational and Theoretical Chemistry. 1016:8-21
The structure and the vibrational frequencies of the fundamental modes of the optimized geometry of N-(phenyl)-2,2-dichloroacetamide (NPA), N-(2-chloro phenyl)-2,2-dichloroacetamide (2CPA) and N-(4-chloro phenyl)-2,2-dichloroacetamide (4CPA) have bee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c60e8d522e367477a0558125e7ed4cb5
https://doi.org/10.1016/j.comptc.2013.04.008
https://doi.org/10.1016/j.comptc.2013.04.008
Publikováno v:
Molecular Simulation. 38:567-581
A systematic quantum mechanical study of the possible conformations and vibrational spectra of 2-amino 6-bromo 3-formylchromone has been reported. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and activities of Rama
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a95bc942c02ac36b9e6b1c679cb8a0b1
https://doi.org/10.1080/08927022.2011.651137
https://doi.org/10.1080/08927022.2011.651137
Publikováno v:
Polymer Science Series A. 53:375-384
Polyvinylidene fluoride (PVDF) is a polymer of industrial importance, mainly due to its piezoelectric and pyroelectric properties. A comprehensive study of the normal modes and their dispersion in PVDF (β-form) has been reported in the reduced zone
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d670ce68826a5a9b1b47d369e0b813b
https://doi.org/10.1134/s0965545x11050051
https://doi.org/10.1134/s0965545x11050051
Publikováno v:
Journal of Materials Science. 46:3452-3463
A comprehensive study of the normal modes and their dispersion for trans 1,4-poly (2,3 dimethylbutadiene) is described in the reduced zone scheme using Wilson’s GF matrix method as modified by Higg’s for an infinite polymeric chain. Urey Bradley
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7dfdc61552e2134c9128b103f2343379
https://doi.org/10.1007/s10853-011-5250-0
https://doi.org/10.1007/s10853-011-5250-0
Publikováno v:
Polymer Science Series A. 52:1057-1065
Normal modes and their dispersion have been obtained for trans polydichlorobutadiene (PDCB) in the reduced zone scheme using Wilson’s G F matrix method as modified by Higg’s for an infinite polymeric chain. The Urey Bradley potential field is obt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a944afca51db97cf26eca034d3506426
https://doi.org/10.1134/s0965545x10100081
https://doi.org/10.1134/s0965545x10100081
Publikováno v:
Biopolymers. 101(7)
We have determined the geometric, vibrational, and electronic properties of N-acetylglycine oligomers by performing density functional theory quantum chemical calculations. The normal mode analysis was performed and the potential energy distribution
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::b4275a0f8a5ea1775d968814665a34af
https://pubmed.ncbi.nlm.nih.gov/24415066
https://pubmed.ncbi.nlm.nih.gov/24415066
Publikováno v:
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 114
Quantum chemical calculations of geometric structure and vibrational wavenumbers of 2-[4-(N-dodecanoylamino)phenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (AF51) were carried out by using density functional theory (DFT/B3LYP/6-311G(d,p) method. The funda
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1486421f4281fbf97fc08fc5985b4f64
https://pubmed.ncbi.nlm.nih.gov/23770512
https://pubmed.ncbi.nlm.nih.gov/23770512