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Items: 1 to 20 of 29

1.

DFT computations and spectroscopic analysis of p-bromoacetanilide.

Gnanasambandan T, Gunasekaran S, Seshadri S.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Mar 25;122:542-52. doi: 10.1016/j.saa.2013.11.013. Epub 2013 Nov 13.

PMID:
24334018
2.

Synthesis, spectroscopic (FT-IR, FT-Raman, UV and NMR) and computational studies on 3t-pentyl-2r,6c-diphenylpiperidin-4-one semicarbazone.

Arockia doss M, Savithiri S, Rajarajan G, Thanikachalam V, Saleem H.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Sep 5;148:189-202. doi: 10.1016/j.saa.2015.03.117. Epub 2015 Apr 3.

PMID:
25879989
3.

Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV-Visible spectral studies and ab initio/DFT calculations.

Arockia Doss M, Savithiri S, Rajarajan G, Thanikachalam V, Anbuselvan C.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Dec 5;151:773-84. doi: 10.1016/j.saa.2015.07.024. Epub 2015 Jul 6.

PMID:
26172464
4.

Spectroscopic studies (FT-IR, FT-Raman, UV-Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods.

Venkata Prasad K, Samatha K, Jagadeeswara Rao D, Santhamma C, Muthu S, Mark Heron B.

Spectrochim Acta A Mol Biomol Spectrosc. 2015;151:644-54. doi: 10.1016/j.saa.2015.07.001. Epub 2015 Jul 3.

PMID:
26163787
5.

Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.

Govindasamy P, Gunasekaran S.

Spectrochim Acta A Mol Biomol Spectrosc. 2015;149:800-11. doi: 10.1016/j.saa.2015.04.043. Epub 2015 Apr 24.

PMID:
25997177
6.

Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of 3,3'-diaminobenzidine with DFT quantum chemical calculations.

Karabacak M, Bilgili S, Atac A.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Nov 5;150:83-93. doi: 10.1016/j.saa.2015.05.013. Epub 2015 May 7.

PMID:
26026306
7.

A study of the molecular, vibrational, electronic and quantum chemical investigation of 2-methyl-1-vinylimidazole.

John Xavier R, Dinesh P.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt C:1569-81. doi: 10.1016/j.saa.2014.10.050. Epub 2014 Oct 24.

PMID:
25459718
8.

A vibrational spectroscopy study on 3-aminophenylacetic acid by DFT calculations.

Akkaya Y, Balci K, Goren Y, Akyuz S.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Aug 5;147:303-15. doi: 10.1016/j.saa.2015.03.094. Epub 2015 Mar 31.

PMID:
25854610
9.

Molecular structure, spectroscopic assignments and other quantum chemical calculations of anticancer drugs - A review.

Ghasemi AS, Deilam M, Sharifi-Rad J, Ashrafi F, Hoseini-Alfatemi SM.

Cell Mol Biol (Noisy-le-grand). 2015 Nov 30;61(7):110-8. Review.

PMID:
26638891
10.

Structural and optical properties of Purpurin for dye-sensitized solar cells.

Ranjitha S, Rajarajan G, Gnanendra TS, Anbarasan PM, Aroulmoji V.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Oct 5;149:997-1008. doi: 10.1016/j.saa.2015.04.046. Epub 2015 Apr 24.

PMID:
26037779
11.

Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex.

Téllez S CA, Costa AC Jr, Mondragón MA, Ferreira GB, Versiane O, Rangel JL, Lima GM, Martin AA.

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Dec 5;169:95-107. doi: 10.1016/j.saa.2016.06.018. Epub 2016 Jun 10.

PMID:
27344520
12.

Conformational, electronic, and spectroscopic characterization of isophthalic acid (monomer and dimer structures) experimentally and by DFT.

Bardak F, Karaca C, Bilgili S, Atac A, Mavis T, Asiri AM, Karabacak M, Kose E.

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Aug 5;165:33-46. doi: 10.1016/j.saa.2016.03.050. Epub 2016 Apr 5.

PMID:
27107533
13.

A Combined theoretical and experimental study of conformational and spectroscopic profile of 2-acetamido-5-aminopyridine.

Pathak SK, Srivastava R, Sachan AK, Prasad O, Sinha L.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 May 15;143:147-57. doi: 10.1016/j.saa.2015.01.130. Epub 2015 Feb 17.

PMID:
25725210
14.

Thiol-thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV-vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule.

Gökce H, Öztürk N, Ceylan Ü, Alpaslan YB, Alpaslan G.

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jun 15;163:170-80. doi: 10.1016/j.saa.2016.03.041. Epub 2016 Apr 4.

PMID:
27054702
15.

Vibrational spectra, HOMO, LUMO, MESP surfaces and reactivity descriptors of amylamine and its isomers: A DFT study.

Dwivedi A, Srivastava AK, Bajpai A.

Spectrochim Acta A Mol Biomol Spectrosc. 2015;149:343-51. doi: 10.1016/j.saa.2015.04.042. Epub 2015 May 5.

PMID:
25965519
16.

Raman spectroscopic study of the Chromobacterium violaceum pigment violacein using multiwavelength excitation and DFT calculations.

Jehlička J, Edwards HG, Němec I, Oren A.

Spectrochim Acta A Mol Biomol Spectrosc. 2015;151:459-67. doi: 10.1016/j.saa.2015.06.051. Epub 2015 Jul 2.

PMID:
26151435
17.

Conformational study of neutral histamine monomer and their vibrational spectra.

Mukherjee V, Yadav T.

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Aug 5;165:167-75. doi: 10.1016/j.saa.2016.04.041. Epub 2016 Apr 20.

PMID:
27155558
18.

Nonionic and zwitterionic forms of glycylglycylarginine as a part of spider silk protein: Spectroscopic and theoretical study.

Arı H, Özpozan T.

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jan 5;152:557-71. doi: 10.1016/j.saa.2014.12.115. Epub 2015 Jan 20.

PMID:
25677985
19.

Experimental and first-principles investigation of the adsorption and entrapping of guanine with SiO2 clusters of sol-gel silicate material for understanding DNA photodamage.

Chandraboss VL, Karthikeyan B, Senthilvelan S.

Phys Chem Chem Phys. 2015 May 14;17(18):12100-14. doi: 10.1039/c5cp00451a.

PMID:
25875309
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