191 related articles for article (PubMed ID: 24662720)
1. Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of 2,3,4,5,6-pentafluorophenylacetic acid.
Balachandran V; Karunakaran V
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jun; 127():473-83. PubMed ID: 24662720
[TBL] [Abstract][Full Text] [Related]
2. Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method.
Chaitanya K
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb; 86():159-73. PubMed ID: 22137747
[TBL] [Abstract][Full Text] [Related]
3. Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.
Saravanan S; Balachandran V
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep; 130():604-20. PubMed ID: 24813291
[TBL] [Abstract][Full Text] [Related]
4. The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of L-cysteine by ab inito HF and density functional method.
Chandra S; Saleem H; Sebastian S; Sundaraganesan N
Spectrochim Acta A Mol Biomol Spectrosc; 2011 May; 78(5):1515-24. PubMed ID: 21377921
[TBL] [Abstract][Full Text] [Related]
5. Vibrational spectra, first order hyperpolarizability, NBO, Fukui function and HOMO-LUMO analysis of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl] pyrimidine.
Rajamani T; Muthu S
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov; 115():654-66. PubMed ID: 23880407
[TBL] [Abstract][Full Text] [Related]
6. Conformational stability, spectroscopic (FT-IR, FT-Raman and UV-Vis) analysis, NLO, NBO, FMO and Fukui function analysis of 4-hexylacetophenone by density functional theory.
Saravanan S; Balachandran V
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar; 138():406-23. PubMed ID: 25528503
[TBL] [Abstract][Full Text] [Related]
7. Experimental and theoretical investigation of the molecular structure, conformational stability, hyperpolarizability, electrostatic potential, thermodynamic properties and NMR spectra of pharmaceutical important molecule: 4'-methylpropiophenone.
Karunakaran V; Balachandran V
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jul; 128():1-14. PubMed ID: 24657464
[TBL] [Abstract][Full Text] [Related]
8. Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.
Muthu S; Ramachandran G
Spectrochim Acta A Mol Biomol Spectrosc; 2014; 121():394-403. PubMed ID: 24280302
[TBL] [Abstract][Full Text] [Related]
9. Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.
Sebastian S; Sundaraganesan N; Karthikeiyan B; Srinivasan V
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb; 78(2):590-600. PubMed ID: 21195659
[TBL] [Abstract][Full Text] [Related]
10. Molecular structure, normal coordinate analysis, harmonic vibrational frequencies, NBO, HOMO-LUMO analysis and detonation properties of (S)-2-(2-oxopyrrolidin-1-yl) butanamide by density functional methods.
Renuga S; Muthu S
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan; 118():702-15. PubMed ID: 24096066
[TBL] [Abstract][Full Text] [Related]
11. Molecular structure and vibrational spectroscopic investigation of melamine using DFT theory calculations.
Prabhaharan M; Prabakaran AR; Gunasekaran S; Srinivasan S
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr; 123():392-401. PubMed ID: 24412793
[TBL] [Abstract][Full Text] [Related]
12. FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule.
Muthu S; Elamurugu Porchelvi E
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov; 115():275-86. PubMed ID: 23845985
[TBL] [Abstract][Full Text] [Related]
13. Quantum chemical studies, natural bond orbital analysis and thermodynamic function of 2,5-dichlorophenylisocyanate.
Saravanan S; Balachandran V
Spectrochim Acta A Mol Biomol Spectrosc; 2014; 120():351-64. PubMed ID: 24200649
[TBL] [Abstract][Full Text] [Related]
14. FT-IR, FT-Raman, NMR studies and ab initio-HF, DFT-B3LYP vibrational analysis of 4-chloro-2-fluoroaniline.
Arivazhagan M; Anitha Rexalin D
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct; 96():668-76. PubMed ID: 22885079
[TBL] [Abstract][Full Text] [Related]
15. The spectroscopic (FT-IR, FT-Raman and NMR), NCA, Fukui function analysis first order hyperpolarizability, TGA of 6-chloro-3,4dihydro-2H-1,2,4-benzothiazine-7-sulphonamide1,1-dioxide by ab initio HF and Density Functional method.
Elamurugu Porchelvi E; Muthu S
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr; 123():230-40. PubMed ID: 24398466
[TBL] [Abstract][Full Text] [Related]
16. DFT computational analysis of piracetam.
Rajesh P; Gunasekaran S; Seshadri S; Gnanasambandan T
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov; 132():249-55. PubMed ID: 24873890
[TBL] [Abstract][Full Text] [Related]
17. Vibrational assignment of the spectral data, molecular dipole moment, polarizability, first hyperpolarizability, HOMO-LUMO and thermodynamic properties of 5-nitoindan using DFT quantum chemical calculations.
Krishna Kumar V; Sangeetha R; Barathi D; Mathammal R; Jayamani N
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan; 118():663-71. PubMed ID: 24096062
[TBL] [Abstract][Full Text] [Related]
18. Molecular structure and spectroscopic characterization of ethyl 4-aminobenzoate with experimental techniques and DFT quantum chemical calculations.
Muthu S; Paulraj EI
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Aug; 112():169-81. PubMed ID: 23666352
[TBL] [Abstract][Full Text] [Related]
19. Vibrational and UV spectra, first order hyperpolarizability, NBO and HOMO-LUMO analysis of 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoyl-benzamide.
Muthu S; Rajamani T; Karabacak M; Asiri AM
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Mar; 122():1-14. PubMed ID: 24291448
[TBL] [Abstract][Full Text] [Related]
20. Synthesis, spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2(2-Hydroxyphenyl)-N-(4-Methylphenyl) Nitrone.
Sheela NR; Sampathkrishnan S; Thirumalai Kumar M; Muthu S
Spectrochim Acta A Mol Biomol Spectrosc; 2013 May; 109():272-81. PubMed ID: 23542518
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
