147 related articles for article (PubMed ID: 35364778)
1. Inclusive DFT insight into sensing mechanism of cyclotetrapyrole towards lung irritants.
Ullah S; Sadia H; Ullah F; Jadoon T
J Mol Model; 2022 Apr; 28(5):110. PubMed ID: 35364778
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3,6-dichloro-4-methylpyridazine and 3,6-dichloropyridazine-4-carboxylic acid by dft approach.
Prabavathi N; Senthil Nayaki N; Venkatram Reddy B
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():1134-48. PubMed ID: 25459510
[TBL] [Abstract][Full Text] [Related]
4. Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV-Vis, MEP, HOMO-LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide.
Saravanan RR; Seshadri S; Gunasekaran S; Mendoza-Meroño R; Garcia-Granda S
Spectrochim Acta A Mol Biomol Spectrosc; 2014; 121():268-75. PubMed ID: 24252291
[TBL] [Abstract][Full Text] [Related]
5. Vibrational spectra, NBO, HOMO-LUMO and conformational stability studies of 4-hydroxythiobenzamide.
Sambathkumar K
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Aug; 147():51-66. PubMed ID: 25827766
[TBL] [Abstract][Full Text] [Related]
6. Molecular structure, vibrational spectra, NBO, UV and first order hyperpolarizability, analysis of 4-Chloro-dl-phenylalanine by density functional theory.
Govindarasu K; Kavitha E
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Dec; 133():799-810. PubMed ID: 25000567
[TBL] [Abstract][Full Text] [Related]
7. Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline.
Pathak SK; Srivastava R; Sachan AK; Prasad O; Sinha L; Asiri AM; Karabacak M
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan; 135():283-95. PubMed ID: 25078461
[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. Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method.
Krishnan AR; Saleem H; Subashchandrabose S; Sundaraganesan N; Sebastain S
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb; 78(2):582-9. PubMed ID: 21190895
[TBL] [Abstract][Full Text] [Related]
10. Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-α]pyrazine molecule by ab initio HF and density functional methods.
Sıdır İ; Sıdır YG; Kayagil İ
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct; 81(1):339-52. PubMed ID: 21782498
[TBL] [Abstract][Full Text] [Related]
11. The spectroscopic (FTIR, FT-Raman and UV-Vis spectra), DFT and normal coordinate computations of m-nitromethylbenzoate.
Gnanasambandan T; Gunasekaran S; Seshadri S
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Aug; 112():52-61. PubMed ID: 23659951
[TBL] [Abstract][Full Text] [Related]
12. Quantum mechanical and spectroscopic (FT-IR, 13C, 1H NMR and UV) investigations of potent antiepileptic drug 1-(4-chloro-phenyl)-3-phenyl-succinimide.
Vitnik VD; Vitnik ŽJ; Banjac NR; Valentić NV; Ušćumlić GS; Juranić IO
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan; 117():42-53. PubMed ID: 23981413
[TBL] [Abstract][Full Text] [Related]
13. Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO-LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations.
Prabavathi N; Nilufer A; Krishnakumar V
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct; 114():449-74. PubMed ID: 23792240
[TBL] [Abstract][Full Text] [Related]
14. 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]
15. 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]
16. Quantum chemical calculations on elucidation of molecular structure and spectroscopic insights on 2-amino-4-methoxy-6-methylpyrimidine and 2-amino-5-bromo-6-methyl-4-pyrimidinol--a comparative study.
Prabavathi N; Nilufer A
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():192-204. PubMed ID: 25440582
[TBL] [Abstract][Full Text] [Related]
17. Molecular structure, vibrational, UV, NMR, hyperpolarizability, NBO and HOMO-LUMO analysis of Pteridine2,4-dione.
Prabavathi N; Nilufer A; Krishnakumar V
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Dec; 99():292-302. PubMed ID: 23085999
[TBL] [Abstract][Full Text] [Related]
18. Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO-LUMO of 4-methyl-N-(3-nitrophenyl)benzene sulfonamide with experimental and theoretical approaches.
Sarojini K; Krishnan H; Kanakam CC; Muthu S
Spectrochim Acta A Mol Biomol Spectrosc; 2013 May; 108():159-70. PubMed ID: 23466326
[TBL] [Abstract][Full Text] [Related]
19. Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea.
Gil DM; Defonsi Lestard ME; Estévez-Hernández O; Duque J; Reguera E
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jun; 145():553-562. PubMed ID: 25801444
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]