These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
24. Vibrational spectra, molecular structure, NBO, UV, NMR, first order hyperpolarizability, analysis of 4-Methoxy-4'-Nitrobiphenyl by density functional theory. Govindarasu K; Kavitha E Spectrochim Acta A Mol Biomol Spectrosc; 2014 Mar; 122():130-41. PubMed ID: 24299985 [TBL] [Abstract][Full Text] [Related]
25. Synthesis, spectroscopic characterizations and quantum chemical computational studies of (Z)-4-[(E)-(4-fluorophenyl)diazenyl]-6-[(3-hydroxypropylamino)methylene]-2-methoxycyclohexa-2,4-dienone. Albayrak C; Odabaşoğlu M; Ozek A; Büyükgüngör O Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jan; 85(1):85-91. PubMed ID: 22001007 [TBL] [Abstract][Full Text] [Related]
26. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-halogenated uracils (5-X-uracils; X=F, Cl, Br, I). Singh JS Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan; 117():502-18. PubMed ID: 24036044 [TBL] [Abstract][Full Text] [Related]
27. Synthesis, spectroscopy, X-ray crystallography, DFT calculations, DNA binding and molecular docking of a propargyl arms containing Schiff base. Balakrishnan C; Subha L; Neelakantan MA; Mariappan SS Spectrochim Acta A Mol Biomol Spectrosc; 2015 Nov; 150():671-81. PubMed ID: 26093117 [TBL] [Abstract][Full Text] [Related]
28. Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine. Srivastava SK; Singh VB Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov; 115():45-50. PubMed ID: 23831977 [TBL] [Abstract][Full Text] [Related]
29. Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime. Ramalingam S; Karabacak M; Periandy S; Puviarasan N; Tanuja D Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct; 96():207-20. PubMed ID: 22683556 [TBL] [Abstract][Full Text] [Related]
30. The spectroscopic properties of anticancer drug Apigenin investigated by using DFT calculations, FT-IR, FT-Raman and NMR analysis. Mariappan G; Sundaraganesan N; Manoharan S Spectrochim Acta A Mol Biomol Spectrosc; 2012 Sep; 95():86-99. PubMed ID: 22617215 [TBL] [Abstract][Full Text] [Related]
31. Synthesis, crystal structure, vibrational spectra and theoretical calculation of 1-carboxymethyl-3-methylimidazolium chloride. Xuan X; Wang N; Xue Z Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct; 96():436-43. PubMed ID: 22728234 [TBL] [Abstract][Full Text] [Related]
32. Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory. Mariappan G; Sundaraganesan N; Manoharan S Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov; 97():340-51. PubMed ID: 22789527 [TBL] [Abstract][Full Text] [Related]
33. Synthesis, structural characterization and comparison of experimental and theoretical results by DFT level of molecular structure of 4-(4-methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole. Düğdü E; Ünver Y; Ünlüer D; Tanak H; Sancak K; Köysal Y; Işık Ş Spectrochim Acta A Mol Biomol Spectrosc; 2013 May; 108():329-37. PubMed ID: 23490260 [TBL] [Abstract][Full Text] [Related]
34. Spectroscopic (FT-IR/FT-Raman) and computational (HF/DFT) investigation and HOMO/LUMO/MEP analysis on 2-amino-4-chlorophenol. Ramalingam S; Periandy S; Karabacak M; Karthikeyan N Spectrochim Acta A Mol Biomol Spectrosc; 2013 Mar; 104():337-51. PubMed ID: 23274261 [TBL] [Abstract][Full Text] [Related]
35. Experimental and theoretical studies on 4-(2,4-dichlorobenzylideneamino)antipyrine and 4-(2,6-dichlorobenzylideneamino)antipyrine. Sun YX; Wei WX; Hao QL; Lu LD; Wang X Spectrochim Acta A Mol Biomol Spectrosc; 2009 Aug; 73(4):772-81. PubMed ID: 19406686 [TBL] [Abstract][Full Text] [Related]
36. An experimental and theoretical investigation of Acenaphthene-5-boronic acid: conformational study, NBO and NLO analysis, molecular structure and FT-IR, FT-Raman, NMR and UV spectra. Karabacak M; Sinha L; Prasad O; Asiri AM; Cinar M Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov; 115():753-66. PubMed ID: 23892116 [TBL] [Abstract][Full Text] [Related]
37. 2-Pyridinium propanol hydrogen squarate: experimental and computational study of a nonlinear optical material. Korkmaz U; Bulut A Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():1058-68. PubMed ID: 25459503 [TBL] [Abstract][Full Text] [Related]
38. A new salen base 5-(phenylazo)-N-(2-amino pyridine) salicyliden Schiff base ligand: synthesis, experimental and density functional studies on its crystal structure, FTIR, 1H NMR and 13C NMR spectra. Sheikhshoaie I; Saheb V Spectrochim Acta A Mol Biomol Spectrosc; 2010 Dec; 77(5):1069-76. PubMed ID: 20889369 [TBL] [Abstract][Full Text] [Related]
39. Synthesis, an experimental and quantum chemical computational study: proton sharing in 4-Morpholinium bis(hydrogen squarate). Korkmaz U; Topçu Y; Taş M; Bulut A Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan; 134():233-43. PubMed ID: 25022494 [TBL] [Abstract][Full Text] [Related]
40. DFT computation and experimental analysis of vibrational and electronic spectra of phenoxy acetic acid herbicides. Arul Dhas D; Hubert Joe I; Roy SD; Balachandran S Spectrochim Acta A Mol Biomol Spectrosc; 2013 May; 108():89-99. PubMed ID: 23466319 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]