170 related articles for article (PubMed ID: 23591076)
1. 2-Amino-3,5-dichlorobenzonitrile: DFT calculations in the monomer and dimer forms, FT-IR and FT-Raman spectra, molecular geometry, atomic charges and thermodynamical parameters.
Rastogi VK; Alcolea Palafox M; Tomar R; Singh U
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Jun; 110():458-70. PubMed ID: 23591076
[TBL] [Abstract][Full Text] [Related]
2. FT-IR and FT-Raman spectra, MEP and HOMO-LUMO of 2,5-dichlorobenzonitrile: DFT study.
Alcolea Palafox M; Bhat D; Goyal Y; Ahmad S; Hubert Joe I; Rastogi VK
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():464-72. PubMed ID: 25448947
[TBL] [Abstract][Full Text] [Related]
3. FT-IR, FT-Raman spectra and other molecular properties of 3,5-dichlorobenzonitrile: a DFT study.
Alcolea Palafox M; Bena Jothy V; Singhal S; Hubert Joe I; Kumar S; Rastogi VK
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Dec; 116():509-17. PubMed ID: 23978738
[TBL] [Abstract][Full Text] [Related]
4. FT-IR, FT-Raman spectra and other molecular properties of 2,4- dichlorobenzonitrile: a interpretation by a DFT study.
Kattan D; Alcolea Palafox M; Kumar S; Manimaran D; Joe H; Rastogi VK
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr; 123():89-97. PubMed ID: 24394525
[TBL] [Abstract][Full Text] [Related]
5. Ab initio HF and DFT simulations, FT-IR and FT-Raman vibrational analysis of alpha-chlorotoluene.
Nagabalasubramanian PB; Periandy S; Mohan S
Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep; 77(1):150-9. PubMed ID: 20537941
[TBL] [Abstract][Full Text] [Related]
6. FT-Raman and FTIR spectra, assignments and ab initio calculations of 2-aminobenzyl alcohol.
Sundaraganesan N; Saleem H; Mohan S; Ramalingam M
Spectrochim Acta A Mol Biomol Spectrosc; 2005 Jan; 61(3):377-85. PubMed ID: 15582804
[TBL] [Abstract][Full Text] [Related]
7. FT-IR and FT-Raman spectra of 5-fluoroorotic acid with solid state simulation by DFT methods.
Cuellar A; Alcolea Palafox M; Rastogi VK; Kiefer W; Schlücker S; Rathor SK
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov; 132():430-45. PubMed ID: 24887505
[TBL] [Abstract][Full Text] [Related]
8. FT-IR, FT-Raman spectra, and DFT computations of the vibrational spectra and molecular geometry of chlorzoxazone.
Yurdakul S; Yurdakul M
Spectrochim Acta A Mol Biomol Spectrosc; 2014 May; 126():339-48. PubMed ID: 24684869
[TBL] [Abstract][Full Text] [Related]
9. FT-IR, NIR-FT-Raman and gas phase infrared spectra of 3-aminoacetophenone by density functional theory and ab initio Hartree-Fock calculations.
Subramanian MK; Anbarasan PM; Ilangovan V; Babu SM
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov; 71(1):59-67. PubMed ID: 18178129
[TBL] [Abstract][Full Text] [Related]
10. Vibrational spectra and assignments of 5-amino-2-chlorobenzoic acid by ab initio Hartree-Fock and density functional methods.
Sundaraganesan N; Joshua BD; Settu K
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Feb; 66(2):381-8. PubMed ID: 16843714
[TBL] [Abstract][Full Text] [Related]
11. Quantum chemical studies and vibrational analysis of 4-acetyl benzonitrile, 4-formyl benzonitrile and 4-hydroxy benzonitrile--a comparative study.
Arjunan V; Carthigayan K; Periandy S; Balamurugan K; Mohan S
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Dec; 98():156-69. PubMed ID: 23000928
[TBL] [Abstract][Full Text] [Related]
12. FT-IR and FT-Raman, vibrational assignments, molecular geometry, ab initio (HF) and DFT (B3LYP) calculations for 1,3-dichlorobenzene.
Mahadevan D; Periandy S; Ramalingam S
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep; 79(5):962-9. PubMed ID: 21561799
[TBL] [Abstract][Full Text] [Related]
13. FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene.
Nagabalasubramanian PB; Periandy S
Spectrochim Acta A Mol Biomol Spectrosc; 2010 Dec; 77(5):1099-107. PubMed ID: 20933463
[TBL] [Abstract][Full Text] [Related]
14. Vibrational spectra and quantum chemical calculations of 3,4-diaminobenzoic acid.
Sundaraganesan N; Dominic Joshua B; Meganathan C; Meenashi R; Cornard JP
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jul; 70(2):376-83. PubMed ID: 18160339
[TBL] [Abstract][Full Text] [Related]
15. FT-IR, FT-Raman, ab initio and DFT studies, HOMO-LUMO and NBO analysis of 3-amino-5-mercapto-1,2,4-triazole.
Xavier RJ; Gobinath E
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb; 86():242-51. PubMed ID: 22070998
[TBL] [Abstract][Full Text] [Related]
16. The spectroscopic FT-IR gas phase, FT-IR, FT-Raman, polarizabilities analysis of Naphthoic acid by density functional methods.
Chandra S; Saleem H; Sundaraganesan N; Sebastian S
Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct; 74(3):704-13. PubMed ID: 19720562
[TBL] [Abstract][Full Text] [Related]
17. Harmonic analysis of vibrations of morpholine-4-ylmethylthiourea: a DFT, midinfrared and Raman spectral study.
Ramalingam M; Jaccob M; Swaminathan J; Venuvanalingam P; Sundaraganesan N
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec; 71(3):996-1002. PubMed ID: 18602861
[TBL] [Abstract][Full Text] [Related]
18. Spectroscopic studies (FTIR, FT-Raman and UV), potential energy surface scan, normal coordinate analysis and NBO analysis of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl) piperidine-3,4,5-triol by DFT methods.
Isac Paulraj E; Muthu S
Spectrochim Acta A Mol Biomol Spectrosc; 2013 May; 108():38-49. PubMed ID: 23454843
[TBL] [Abstract][Full Text] [Related]
19. The biomolecule of 5-bromocytosine: FT-IR and FT-Raman spectra and DFT calculations. Identification of the tautomers in the isolated state and simulation the spectra in the solid state.
Alcolea Palafox M; Rastogi VK; Kumar S; Joe H
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Jul; 111():104-22. PubMed ID: 23608134
[TBL] [Abstract][Full Text] [Related]
20. FTIR and FT-Raman spectra, molecular geometry, vibrational assignments, first-order hyperpolarizability, ab initio and DFT calculations for 3,4-dimethoxybenzonitrile.
Jeyavijayan S; Arivazhagan M
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct; 81(1):466-74. PubMed ID: 21752703
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
