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Items: 1 to 20 of 172

1.

Excited-state deactivation pathways in uracil versus hydrated uracil: solvatochromatic shift in the (1)nπ* state is the key.

Zhang X, Herbert JM.

J Phys Chem B. 2014 Jul 17;118(28):7806-17. doi: 10.1021/jp412092f. Epub 2014 Jan 24.

PMID:
24428679
2.

Ultrafast radiationless transition pathways through conical intersections in photo-excited 9H-adenine.

Hassan WM, Chung WC, Shimakura N, Koseki S, Kono H, Fujimura Y.

Phys Chem Chem Phys. 2010;12(20):5317-28. doi: 10.1039/b926102h.

PMID:
20358092
3.

Photoprotection Mechanism of p-Methoxy Methylcinnamate: A CASPT2 Study.

Chang XP, Li CX, Xie BB, Cui G.

J Phys Chem A. 2015 Nov 25;119(47):11488-97. doi: 10.1021/acs.jpca.5b08434. Epub 2015 Nov 12.

PMID:
26513466
4.

On the relaxation mechanisms of 6-azauracil.

Gobbo JP, Borin AC, Serrano-Andrés L.

J Phys Chem B. 2011 May 19;115(19):6243-51. doi: 10.1021/jp200297z. Epub 2011 Apr 19.

PMID:
21504170
5.

Nonradiative deactivation mechanisms of uracil, thymine, and 5-fluorouracil: a comparative ab initio study.

Yamazaki S, Taketsugu T.

J Phys Chem A. 2012 Jan 12;116(1):491-503. doi: 10.1021/jp206546g. Epub 2011 Dec 29.

PMID:
22171528
6.

The decay from the dark npi* excited state in uracil: an integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water.

Mercier Y, Santoro F, Reguero M, Improta R.

J Phys Chem B. 2008 Sep 4;112(35):10769-72. doi: 10.1021/jp804785p. Epub 2008 Aug 14.

PMID:
18700794
7.

Nonadiabatic dynamics of uracil: population split among different decay mechanisms.

Nachtigallová D, Aquino AJ, Szymczak JJ, Barbatti M, Hobza P, Lischka H.

J Phys Chem A. 2011 Jun 2;115(21):5247-55. doi: 10.1021/jp201327w. Epub 2011 May 6.

PMID:
21548626
8.

The methyl- and aza-substituent effects on nonradiative decay mechanisms of uracil in water: a transient absorption study in the UV region.

Hua X, Hua L, Liu X.

Phys Chem Chem Phys. 2016 May 18;18(20):13904-11. doi: 10.1039/c6cp00732e.

PMID:
27146962
9.

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations.

Li CX, Guo WW, Xie BB, Cui G.

J Chem Phys. 2016 Aug 21;145(7):074308. doi: 10.1063/1.4961261.

PMID:
27544106
10.

Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation.

Gan Y, Yue L, Guo X, Zhu C, Cao Z.

Phys Chem Chem Phys. 2017 May 17;19(19):12094-12106. doi: 10.1039/c6cp08929a.

PMID:
28443858
11.

QM/MM Study on Mechanistic Photophysics of Alloxazine Chromophore in Aqueous Solution.

Chang XP, Xie XY, Lin SY, Cui G.

J Phys Chem A. 2016 Aug 11;120(31):6129-36. doi: 10.1021/acs.jpca.6b02669. Epub 2016 Jul 28.

PMID:
27420290
12.

Mechanistic Photochemistry of Methyl-4-hydroxycinnamate Chromophore and Its One-Water Complexes: Insights from MS-CASPT2 Study.

Xie XY, Li CX, Fang Q, Cui G.

J Phys Chem A. 2016 Aug 4;120(30):6014-22. doi: 10.1021/acs.jpca.6b05899. Epub 2016 Jul 21.

PMID:
27398611
13.

Electronic and structural elements that regulate the excited-state dynamics in purine nucleobase derivatives.

Crespo-Hernández CE, Martínez-Fernández L, Rauer C, Reichardt C, Mai S, Pollum M, Marquetand P, González L, Corral I.

J Am Chem Soc. 2015 Apr 8;137(13):4368-81. doi: 10.1021/ja512536c. Epub 2015 Mar 25.

14.

Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives.

Gustavsson T, Bányász A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R.

J Am Chem Soc. 2006 Jan 18;128(2):607-19.

PMID:
16402849
15.

The photophysics of alloxazine: a quantum chemical investigation in vacuum and solution.

Salzmann S, Marian CM.

Photochem Photobiol Sci. 2009 Dec;8(12):1655-66. doi: 10.1039/b9pp00022d. Epub 2009 Oct 7.

PMID:
20024162
16.

Photophysics of a UV-B Filter 4-Methylbenzylidene Camphor: Intersystem Crossing Plays an Important Role.

Fang YG, Li CX, Chang XP, Cui G.

Chemphyschem. 2018 Mar 19;19(6):744-752. doi: 10.1002/cphc.201701230. Epub 2018 Feb 6.

PMID:
29288547
17.

Computational photochemistry of the azobenzene scaffold of Sudan I and Orange II dyes: excited-state proton transfer and deactivation via conical intersections.

Guan PJ, Cui G, Fang Q.

Chemphyschem. 2015 Mar 16;16(4):805-11. doi: 10.1002/cphc.201402743. Epub 2015 Jan 8.

PMID:
25572608
18.
19.

Low-lying electronic states and their nonradiative deactivation of thieno[3,4-b]pyrazine: an ab initio study.

Guo X, Cao Z.

J Chem Phys. 2012 Dec 14;137(22):224313. doi: 10.1063/1.4770229.

PMID:
23249009
20.

Direct Observation of Triplet-State Population Dynamics in the RNA Uracil Derivative 1-Cyclohexyluracil.

Brister MM, Crespo-Hernández CE.

J Phys Chem Lett. 2015 Nov 5;6(21):4404-9. doi: 10.1021/acs.jpclett.5b01901. Epub 2015 Oct 23.

PMID:
26538051

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