Publications by authors named "Mar Reguero"

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The mechanism behind the photochromism and photomagnetism of type II biindenylidenediones: multiconfigurational, perturbative and density functional theory studies.
Pedro J Castro, Mar Reguero

Phys Chem Chem Phys· August 2021

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Theoretical studies on the energy structures and optical properties of copper cysteamine - a novel sensitizer.
Marc Alias, Noura D Alkhaldi, Mar Reguero, Lun Ma, Junying Zhang

Phys Chem Chem Phys· October 2019

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Photosensitization Versus Photocyclization: Competitive Reactions of Phenylphenalenone in Its Role as Phytoanticipins in Plant Defense Strategies.
Josep Casellas, Mar Reguero

J Phys Chem A· January 2018

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Phenylazopyridine as Switch in Photochemical Reactions. A Detailed Computational Description of the Mechanism of Its Photoisomerization.
Josep Casellas, Gerard Alcover-Fortuny, Coen de Graaf, Mar Reguero

Materials (Basel)· November 2017

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Excited-State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms.
Josep Casellas, Michael J Bearpark, Mar Reguero

Chemphyschem· October 2016

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Intramolecular charge transfer in aminobenzonitriles and tetrafluoro counterparts: fluorescence explained by competition between low lying excited states and radiationless deactivation. Part II: influence of substitution on luminescence patterns.
Mireia Segado, Yannick Mercier, Isabel Gómez, Mar Reguero

Phys Chem Chem Phys· March 2016

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Intramolecular charge transfer in aminobenzonitriles and tetrafluoro counterparts: fluorescence explained by competition between low-lying excited states and radiationless deactivation. Part I: A mechanistic overview of the parent system ABN.
Mireia Segado, Isabel Gómez, Mar Reguero

Phys Chem Chem Phys· March 2016

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Intramolecular Charge Transfer in 4-Aminobenzonitrile Does Not Need the Twist and May Not Need the Bend.
Aurelie Perveaux, Pedro J Castro, David Lauvergnat, Mar Reguero, Benjamin Lasorne

J Phys Chem Lett· April 2015

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Insight into the mechanisms of luminescence of aminobenzonitrile and dimethylaminobenzonitrile in polar solvents. An ab initio study.
Isabel Gómez, Pedro J Castro, Mar Reguero

J Phys Chem A· March 2015

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Computational study of the mechanism of the photochemical and thermal ring-opening/closure reactions and solvent dependence in spirooxazines.
Pedro J Castro, Isabel Gómez, Maurizio Cossi, Mar Reguero

J Phys Chem A· August 2012

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Mechanism of the photochemical process of singlet oxygen production by phenalenone.
Mireia Segado, Mar Reguero

Phys Chem Chem Phys· March 2011

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The peculiar spectral properties of amino-substituted uracils: a combined theoretical and experimental study.
Akos Bányász, Szilvia Karpati, Yannick Mercier, Mar Reguero, Thomas Gustavsson

J Phys Chem B· October 2010

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On the mechanism of the photoinduced magnetism in copper octacyanomolybdates.
Maria-Angels Carvajal, Mar Reguero, Coen de Graaf

Chem Commun (Camb)· August 2010

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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.
Yannick Mercier, Fabrizio Santoro, Mar Reguero, Roberto Improta

J Phys Chem B· September 2008

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Unified model for the ultrafast decay of pyrimidine nucleobases.
Manuela Merchán, Remedios González-Luque, Teresa Climent, Luis Serrano-Andrés, Elena Rodríguez, Mar Reguero

J Phys Chem B· December 2006

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Theoretical investigation of luminescence behavior as a function of alkyl chain size in 4-aminobenzonitrile alicyclic derivatives.
Isabel Gómez, Yannick Mercier, Mar Reguero

J Phys Chem A· October 2006

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Efficient photochemical merocyanine-to-spiropyran ring closure mechanism through an extended conical intersection seam. A model CASSCF/CASPT2 study.
Isabel Gómez, Mar Reguero, Michael A Robb

J Phys Chem A· March 2006

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Intramolecular charge transfer in 4-aminobenzonitriles does not necessarily need the twist.
Isabel Gómez, Mar Reguero, Martial Boggio-Pasqua, Michael A Robb

J Am Chem Soc· May 2005

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Thermal and photochemical rearrangement of bicyclo[3.1.0]hex-3-en-2-one to the ketonic tautomer of phenol. Computational evidence for the formation of a diradical rather than a zwitterionic intermediate.
Isabel Gómez, Santiago Olivella, Mar Reguero, Antoni Riera, Albert Solé

J Am Chem Soc· December 2002

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