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Items: 1 to 20 of 160

1.

Molecular modeling studies of the structural, electronic, and UV absorption properties of benzophenone derivatives.

Corrêa BA, Gonçalves AS, de Souza AM, Freitas CA, Cabral LM, Albuquerque MG, Castro HC, dos Santos EP, Rodrigues CR.

J Phys Chem A. 2012 Nov 15;116(45):10927-33. doi: 10.1021/jp306130y. Epub 2012 Nov 1.

PMID:
22934788
2.

DFT/TD-DFT study of solvent effect as well the substituents influence on the different features of TPP derivatives for PDT application.

Dulski M, Kempa M, Kozub P, Wójcik J, Rojkiewicz M, Kuś P, Szurko A, Ratuszna A, Wrzalik R.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Mar;104:315-27. doi: 10.1016/j.saa.2012.11.072. Epub 2012 Dec 5.

PMID:
23274259
3.

Electronic structure study using density functional theory in organic dendrimers.

Gutiérrez-Pérez RM, Flores-Holguín N, Glossmann-Mitnik D, Rodriguez-Valdez LM.

J Mol Model. 2011 Aug;17(8):1963-72. doi: 10.1007/s00894-010-0894-2. Epub 2010 Dec 1.

PMID:
21120557
4.

Molecular modeling of 4-methylphthalonitrile for dye sensitized solar cells using quantum chemical calculations.

Senthilkumar P, Anbarasan PM.

J Mol Model. 2011 Jan;17(1):49-58. doi: 10.1007/s00894-010-0704-x. Epub 2010 Apr 2.

PMID:
20361344
6.

UVA/UVB sunscreen determination by second-order derivative ultraviolet spectrophotometry.

Azevedo JS, Viana Junior NS, Vianna Soares CD.

Farmaco. 1999 Sep 30;54(9):573-8.

PMID:
10555257
7.
8.

Structural and spectroscopic studies of the photophysical properties of benzophenone derivatives.

Baughman BM, Stennett E, Lipner RE, Rudawsky AC, Schmidtke SJ.

J Phys Chem A. 2009 Jul 16;113(28):8011-9. doi: 10.1021/jp810256x.

PMID:
19548645
9.

Synthesis, FTIR, FT-Raman, UV-visible, ab initio and DFT studies on benzohydrazide.

Arjunan V, Rani T, Mythili CV, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Aug;79(3):486-96. doi: 10.1016/j.saa.2011.03.018. Epub 2011 Apr 2.

PMID:
21531171
10.

Molecular structure and vibrational spectroscopic studies of Chrysin using HF and Density Functional Theory.

Sundaraganesan N, Mariappan G, Manoharan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb 15;87:67-76. doi: 10.1016/j.saa.2011.11.011. Epub 2011 Nov 18.

PMID:
22153594
11.

Quantum chemistry calculations of 3-Phenoxyphthalonitrile dye sensitizer for solar cells.

Kumar PS, Vasudevan K, Prakasam A, Geetha M, Anbarasan PM.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Sep 15;77(1):45-50. doi: 10.1016/j.saa.2010.04.021. Epub 2010 Apr 22.

PMID:
20537937
12.

Structural and spectroscopic characterization of 2,3-difluorobenzoic acid and 2,4-difluorobenzoic acid with experimental techniques and quantum chemical calculations.

Karabacak M, Cinar Z, Cinar M.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1511-9. doi: 10.1016/j.saa.2011.05.008. Epub 2011 May 18.

PMID:
21646044
13.

FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid.

Karabacak M, Cinar Z, Kurt M, Sudha S, Sundaraganesan N.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jan;85(1):179-89. doi: 10.1016/j.saa.2011.09.058. Epub 2011 Oct 5.

PMID:
22024454
14.

Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene.

Govindarajan M, Ganasan K, Periandy S, Karabacak M.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Aug;79(3):646-53. doi: 10.1016/j.saa.2011.03.051. Epub 2011 Apr 8.

PMID:
21530378
15.

FT-IR, FT-Raman, ab initio and DFT structural, vibrational frequency and HOMO-LUMO analysis of 1-naphthaleneacetic acid methyl ester.

Nagabalasubramanian PB, Karabacak M, Periandy S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Nov;82(1):169-80. doi: 10.1016/j.saa.2011.07.029. Epub 2011 Jul 23.

PMID:
21820351
16.

FT-IR, FT-Raman and UV-Vis spectra and DFT calculations of 3-cyano-4-methylcoumarin.

Udaya Sri N, Chaitanya K, Prasad MV, Veeraiah V, Veeraiah A.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:728-36. doi: 10.1016/j.saa.2012.07.055. Epub 2012 Jul 24.

PMID:
22892370
17.

Optical absorption and emission properties of fluoranthene, benzo[k]fluoranthene, and their derivatives. A DFT study.

Saranya G, Kolandaivel P, Senthilkumar K.

J Phys Chem A. 2011 Dec 29;115(51):14647-56. doi: 10.1021/jp208617s. Epub 2011 Dec 1.

PMID:
22077554
18.

Theoretical study of electronic structure and absorption spectra of diacid and zinc species of series of meso-phenylporphyrins.

Zhang YH, Zhao LH, Ruan WJ, Xu Y.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1449-60. doi: 10.1016/j.saa.2011.04.085. Epub 2011 May 6.

PMID:
21620760
19.

FT-IR and FT-Raman, UV spectroscopic investigation of 1-bromo-3-fluorobenzene using DFT (B3LYP, B3PW91 and MPW91PW91) calculations.

Mahadevan D, Periandy S, Karabacak M, Ramalingam S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Nov;82(1):481-92. doi: 10.1016/j.saa.2011.07.082. Epub 2011 Jul 30.

PMID:
21840753
20.

Phenothiazine-anthraquinone donor-acceptor molecules: synthesis, electronic properties and DFT-TDDFT computational study.

Zhang WW, Mao WL, Hu YX, Tian ZQ, Wang ZL, Meng QJ.

J Phys Chem A. 2009 Sep 17;113(37):9997-10004. doi: 10.1021/jp903390v.

PMID:
19705823
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