Detalhe da pesquisa
1.
An investigation into the structural, electronic, and non-linear optical properties in CN (N = 20, 24, 26, 28, 30, 32, 34, 36, and 38) fullerene cages.
J Mol Model
; 28(11): 352, 2022 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36222939
2.
Synthesis and spectral characterization of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane.
Spectrochim Acta A Mol Biomol Spectrosc
; 157: 96-103, 2016 Mar 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26742012
3.
An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach.
Spectrochim Acta A Mol Biomol Spectrosc
; 146: 88-96, 2015 Jul 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-25813166
4.
Synthesis, characterization and theoretical studies of 5-(benzylthio)-1-cylopentyl-1H-tetrazole.
Spectrochim Acta A Mol Biomol Spectrosc
; 135: 1011-8, 2015 Jan 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-25171051
5.
Synthesis and spectral characterization of hydrazone derivative of furfural using experimental and DFT methods.
Spectrochim Acta A Mol Biomol Spectrosc
; 120: 314-22, 2014.
Artigo
em Inglês
| MEDLINE | ID: mdl-24184925
6.
FT-IR, FT-Raman spectral and conformational studies on (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid.
Spectrochim Acta A Mol Biomol Spectrosc
; 101: 91-9, 2013 Jan 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-23099165
7.
FT-Raman, FT-IR spectral and DFT studies on (E)-1-4-nitrobenzylidenethiocarbonohydrazide.
Spectrochim Acta A Mol Biomol Spectrosc
; 87: 86-95, 2012 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-22169031
8.
Structural, vibrational and hyperpolarizability calculation of (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid.
Spectrochim Acta A Mol Biomol Spectrosc
; 86: 231-41, 2012 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-22070995
9.
Vibrational spectra, structural conformations, scaled quantum chemical calculations and NBO analysis of 3-acetyl-7-methoxycoumarin.
Spectrochim Acta A Mol Biomol Spectrosc
; 99: 234-47, 2012 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-23078790
10.
Molecular structure and vibrational spectra of 2,6-bis(benzylidene)cyclohexanone: a density functional theoretical study.
Spectrochim Acta A Mol Biomol Spectrosc
; 78(1): 113-21, 2011 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-21050808
11.
FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method.
Spectrochim Acta A Mol Biomol Spectrosc
; 82(1): 260-9, 2011 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-21862393
12.
DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin.
Spectrochim Acta A Mol Biomol Spectrosc
; 82(1): 118-25, 2011 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-21831702
13.
Structural conformations and vibrational spectral study of chloroflavone with density functional theoretical simulations.
Spectrochim Acta A Mol Biomol Spectrosc
; 76(2): 130-6, 2010 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-20363663