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Items: 1 to 20 of 90

1.

(4,4')-Bipyridine in vacuo and in solvents: a quantum chemical study of a prototypical floppy molecule from a molecular transport perspective.

Bâldea I, Köppel H, Wenzel W.

Phys Chem Chem Phys. 2013 Feb 14;15(6):1918-28. doi: 10.1039/c2cp43627b. Epub 2012 Dec 20.

PMID:
23258121
2.

The hydrogen peroxide-rare gas systems: quantum chemical calculations and hyperspherical harmonic representation of the potential energy surface for atom-floppy molecule interactions.

Barreto PR, Vilela AF, Lombardi A, Maciel GS, Palazzetti F, Aquilanti V.

J Phys Chem A. 2007 Dec 13;111(49):12754-62. Epub 2007 Nov 14.

PMID:
17999479
3.

Chromophore/DNA interactions: femto- to nanosecond spectroscopy, NMR structure, and electron transfer theory.

von Feilitzsch T, Tuma J, Neubauer H, Verdier L, Haselsberger R, Feick R, Gurzadyan G, Voityuk AA, Griesinger C, Michel-Beyerle ME.

J Phys Chem B. 2008 Jan 24;112(3):973-89. doi: 10.1021/jp076405o. Epub 2007 Dec 29.

PMID:
18163608
4.

Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ab initio ring polymer molecular dynamics.

Kaczmarek A, Shiga M, Marx D.

J Phys Chem A. 2009 Mar 12;113(10):1985-94. doi: 10.1021/jp8081936.

PMID:
19199678
5.

Solvent effect on the vibrational spectra of Carvedilol.

Billes F, Pataki H, Unsalan O, Mikosch H, Vajna B, Marosi G.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Sep;95:148-64. doi: 10.1016/j.saa.2012.04.029. Epub 2012 Apr 23.

PMID:
22617221
6.
8.

Quantum simulation of solution phase intramolecular electron transfer rates in betaine-30.

Kim H, Hwang H, Rossky PJ.

J Phys Chem A. 2006 Oct 5;110(39):11223-9.

PMID:
17004730
9.

[The role of structural reorganization in charge carrier transfer in DNA molecule].

Grib NV, Berashevich IuA, Borisenko VE.

Biofizika. 2007 Nov-Dec;52(6):1008-16. Russian.

PMID:
18225652
10.

Vibrational spectroscopy of protonated imidazole and its complexes with water molecules: ab initio anharmonic calculations and experiments.

Adesokan AA, Chaban GM, Dopfer O, Gerber RB.

J Phys Chem A. 2007 Aug 9;111(31):7374-81. Epub 2007 May 15.

PMID:
17500546
11.

Vibrational dynamics of hydrogen-bonded complexes in solutions studied with ultrafast infrared pump-probe spectroscopy.

Banno M, Ohta K, Yamaguchi S, Hirai S, Tominaga K.

Acc Chem Res. 2009 Sep 15;42(9):1259-69. doi: 10.1021/ar9000229.

PMID:
19754112
13.

Nonadiabatic effects on peptide vibrational dynamics induced by conformational changes.

Antony J, Schmidt B, Schütte C.

J Chem Phys. 2005 Jan 1;122(1):14309.

PMID:
15638661
14.

Ultrafast vibrational spectroscopy of cyanophenols.

Lee KK, Park KH, Choi JH, Ha JH, Jeon SJ, Cho M.

J Phys Chem A. 2010 Mar 4;114(8):2757-67. doi: 10.1021/jp908696k.

PMID:
20141151
15.

Solvation-driven excited-state dynamics of [Re(4-Et-Pyridine)(CO)3(2,2'-bipyridine)]+ in imidazolium ionic liquids. A time-resolved infrared and phosphorescence study.

Blanco-Rodríguez AM, Ronayne KL, Zalis S, Sýkora J, Hof M, Vlcek A Jr.

J Phys Chem A. 2008 Apr 24;112(16):3506-14. doi: 10.1021/jp710442v. Epub 2008 Mar 29.

PMID:
18373366
16.

Experimental IR and Raman spectra and quantum chemical studies of molecular structures, conformers and vibrational characteristics of L-ascorbic acid and its anion and cation.

Yadav RA, Rani P, Kumar M, Singh R, Singh P, Singh NP.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Dec 15;84(1):6-21. doi: 10.1016/j.saa.2011.07.043. Epub 2011 Aug 2.

PMID:
21981944
17.

Vibrational study, first hyperpolarizability and HOMO-LUMO analyses on the structure of 2-hydroxy-6-nitro toluene.

Arivazhagan M, Thilagavathi G.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jun;91:411-8. doi: 10.1016/j.saa.2012.02.025. Epub 2012 Feb 16.

PMID:
22402481
18.

Photoluminescence of 1-phenyl,3-methyl pyrazoloquinoline derivatives.

Koścień E, Gondek E, Jarosz B, Danel A, Nizioł J, Kityk AV.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Apr;72(3):582-90. doi: 10.1016/j.saa.2008.10.048. Epub 2008 Nov 11.

PMID:
19091627
19.

Hole transfer in a C-shaped molecule: conformational freedom versus solvent-mediated coupling.

Nadeau JM, Liu M, Waldeck DH, Zimmt MB.

J Am Chem Soc. 2003 Dec 24;125(51):15964-73.

PMID:
14677988
20.

Anharmonic Franck-Condon simulation of the absorption and fluorescence spectra for the low-lying S1 and S2 excited states of pyridine.

Wang H, Zhu C, Yu JG, Lin SH.

J Phys Chem A. 2009 Dec 31;113(52):14407-14. doi: 10.1021/jp903585c.

PMID:
19572679

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