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Items: 18

1.

Theoretical studies on the energy structures and optical properties of copper cysteamine - a novel sensitizer.

Alias M, Alkhaldi ND, Reguero M, Ma L, Zhang J, de Graaf C, Huda MN, Chen W.

Phys Chem Chem Phys. 2019 Oct 7;21(37):21084-21093. doi: 10.1039/c9cp04392f. Epub 2019 Sep 17.

PMID:
31528957
2.

Photosensitization Versus Photocyclization: Competitive Reactions of Phenylphenalenone in Its Role as Phytoanticipins in Plant Defense Strategies.

Casellas J, Reguero M.

J Phys Chem A. 2018 Jan 25;122(3):811-821. doi: 10.1021/acs.jpca.7b11569. Epub 2018 Jan 11.

PMID:
29266946
3.

Phenylazopyridine as Switch in Photochemical Reactions. A Detailed Computational Description of the Mechanism of Its Photoisomerization.

Casellas J, Alcover-Fortuny G, de Graaf C, Reguero M.

Materials (Basel). 2017 Nov 23;10(12). pii: E1342. doi: 10.3390/ma10121342.

4.

Excited-State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms.

Casellas J, Bearpark MJ, Reguero M.

Chemphyschem. 2016 Oct 5;17(19):3068-3079. doi: 10.1002/cphc.201600502. Epub 2016 Aug 2.

7.

Intramolecular Charge Transfer in 4-Aminobenzonitrile Does Not Need the Twist and May Not Need the Bend.

Perveaux A, Castro PJ, Lauvergnat D, Reguero M, Lasorne B.

J Phys Chem Lett. 2015 Apr 16;6(8):1316-20. doi: 10.1021/acs.jpclett.5b00162. Epub 2015 Mar 27.

PMID:
26263129
8.

Insight into the mechanisms of luminescence of aminobenzonitrile and dimethylaminobenzonitrile in polar solvents. An ab initio study.

Gómez I, Castro PJ, Reguero M.

J Phys Chem A. 2015 Mar 12;119(10):1983-95. doi: 10.1021/acs.jpca.5b01421. Epub 2015 Feb 27.

PMID:
25679323
9.

Computational study of the mechanism of the photochemical and thermal ring-opening/closure reactions and solvent dependence in spirooxazines.

Castro PJ, Gómez I, Cossi M, Reguero M.

J Phys Chem A. 2012 Aug 9;116(31):8148-58. doi: 10.1021/jp3025045. Epub 2012 Jul 31.

PMID:
22708964
10.

Mechanism of the photochemical process of singlet oxygen production by phenalenone.

Segado M, Reguero M.

Phys Chem Chem Phys. 2011 Mar 7;13(9):4138-48. doi: 10.1039/c0cp01827a. Epub 2011 Jan 12.

PMID:
21225064
11.

The peculiar spectral properties of amino-substituted uracils: a combined theoretical and experimental study.

Bányász A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R.

J Phys Chem B. 2010 Oct 7;114(39):12708-19. doi: 10.1021/jp105267q.

PMID:
20831146
12.

On the mechanism of the photoinduced magnetism in copper octacyanomolybdates.

Carvajal MA, Reguero M, de Graaf C.

Chem Commun (Camb). 2010 Aug 21;46(31):5737-9. doi: 10.1039/c0cc00792g. Epub 2010 Jul 1.

PMID:
20596576
13.

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
14.

Unified model for the ultrafast decay of pyrimidine nucleobases.

Merchán M, González-Luque R, Climent T, Serrano-Andrés L, Rodríguez E, Reguero M, Peláez D.

J Phys Chem B. 2006 Dec 28;110(51):26471-6.

PMID:
17181307
15.
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17.

Intramolecular charge transfer in 4-aminobenzonitriles does not necessarily need the twist.

Gómez I, Reguero M, Boggio-Pasqua M, Robb MA.

J Am Chem Soc. 2005 May 18;127(19):7119-29.

PMID:
15884954

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