Publications by authors named "Obis Castano"

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Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach.
Felipe Zapata, Martina Nucci, Obis Castaño, Marco Marazzi, Luis Manuel Frutos

J Chem Theory Comput· September 2021

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[10]annulene: Electrocyclization mechanisms.
Raúl Palmeiro, Obis Castaño

J Comput Chem· June 2021

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How mechanical forces can modulate the metal affinity and selectivity of metal binding sites in proteins.
Todor Dudev, Luis Manuel Frutos, Obis Castaño

Metallomics· March 2020

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Halogen-containing thiazole orange analogues - new fluorogenic DNA stains.
Aleksey A Vasilev, Meglena I Kandinska, Stanimir S Stoyanov, Stanislava B Yordanova, David Sucunza

Beilstein J Org Chem· December 2017

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Synthesis, Optical Properties, and Regioselective Functionalization of 4a-Aza-10a-boraphenanthrene.
Alberto Abengózar, Patricia García-García, David Sucunza, Luis Manuel Frutos, Obis Castaño

Org Lett· July 2017

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Definition and determination of the triplet-triplet energy transfer reaction coordinate.
Felipe Zapata, Marco Marazzi, Obis Castaño, A Ulises Acuña, Luis Manuel Frutos

J Chem Phys· January 2014

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Synthesis of charged bis-heteroaryl donor-acceptor (D-A+) NLO-phores coupling (π-deficient-π-excessive) heteroaromatic rings.
Marco Antonio Ramirez, Raul Custodio, Ana M Cuadro, Julio Alvarez-Builla, Koen Clays

Org Biomol Chem· November 2013

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Structural Substituent Effect in the Excitation Energy of a Chromophore: Quantitative Determination and Application to S-Nitrosothiols.
Miguel Ángel Fernández-González, Marco Marazzi, Alberto López-Delgado, Felipe Zapata, Cristina García-Iriepa

J Chem Theory Comput· September 2012

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Modulating nitric oxide release by S-nitrosothiol photocleavage: mechanism and substituent effects.
Marco Marazzi, Alberto López-Delgado, Miguel Angel Fernández-González, Obis Castaño, Luis Manuel Frutos

J Phys Chem A· July 2012

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Donor-(π-bridge)-azinium as D-π-A+ one-dimensional and D-π-A(+)-π-D multidimensional V-shaped chromophores.
Marco Antonio Ramírez, Ana M Cuadro, Julio Alvarez-Builla, Obis Castaño, Jose L Andrés

Org Biomol Chem· February 2012

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First principles study of photostability within hydrogen-bonded amino acids.
Marco Marazzi, Unai Sancho, Obis Castaño, Luis Manuel Frutos

Phys Chem Chem Phys· May 2011

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Trapping unstable terminal M-O multiple bonds of monocyclopentadienyl niobium and tantalum complexes with Lewis acids.
Javier Sánchez-Nieves, Luis M Frutos, Pascual Royo, Obis Castaño, Eberhardt Herdtweck

Inorg Chem· November 2010

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Rearrangement of Dewar benzene derivatives studied by DFT.
Martin Dracínský, Obis Castaño, Martin Kotora, Petr Bour

J Org Chem· February 2010

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Olefin isomerisation versus hydrozirconation: a case of a stable beta-hydrogen-containing Zr-alkyl derivative.
Cristina E Petrisor, Luis Manuel Frutos, Obis Castaño, Marta E G Mosquera, Eva Royo

Dalton Trans· May 2008

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The role of the intersection space in the photochemistry of tricyclo[3.3.0.0(2,6)]octa-3,7-diene.
Luis Manuel Frutos, Unai Sancho, Marco Garavelli, Massimo Olivucci, Obis Castaño

J Phys Chem A· April 2007

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First synthesis of biquinoliziniun salts: novel example of a chiral azonia dication.
Domingo García-Cuadrado, Ana M Cuadro, Julio Alvarez-Builla, Unai Sancho, Obis Castaño

Org Lett· December 2006

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Correlated MO study of the low-barrier intramolecular motions in donor-acceptor ethenes.
Snezhana M Bakalova, Luis Manuel Frutos, Jose Kaneti, Obis Castaño

J Phys Chem A· November 2005

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Carbon dioxide activation assisted by a bis(chlorodimethylsilyl)cyclopentadienyl titanium compound.
David Santamaría, Jesús Cano, Pascual Royo, Marta E G Mosquera, Tomás Cuenca

Angew Chem Int Ed Engl· September 2005

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A new algorithm for predicting triplet-triplet energy-transfer activated complex coordinate in terms of accurate potential-energy surfaces.
Luis Manuel Frutos, Obis Castaño

J Chem Phys· September 2005

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Cubane, cuneane, and their carboxylates: a calorimetric, crystallographic, calculational, and conceptual coinvestigation.
Maria Victoria Roux, Juan Z Dávalos, Pilar Jiménez, Rafael Notario, Obis Castaño

J Org Chem· July 2005

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Intramolecular triplet-triplet energy transfer in oxa- and aza-di-pi-methane photosensitized systems.
Luis M Frutos, Unai Sancho, Obis Castaño

J Phys Chem A· April 2005

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Triplet versus singlet photoreaction mechanism in the barrelene di-pi-methane rearrangement.
Luis M Frutos, Unai Sancho, Obis Castaño

Org Lett· April 2004

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A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: the transfer reaction from pi,pi* triplet donors to 1,3,5,7-cyclooctatetraene.
Luis Manuel Frutos, Obis Castano, Jose Luis Andres, Manuela Merchan, A Ulises Acuna

J Chem Phys· January 2004

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Cyclooctatetraene computational photo- and thermal chemistry: a reactivity model for conjugated hydrocarbons.
Marco Garavelli, Fernando Bernardi, Alessandro Cembran, Obis Castaño, Luis Manuel Frutos

J Am Chem Soc· November 2002

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Role of bifurcation in the bond shifting of cyclooctatetraene.
Obis Castaño, Raúl Palmeiro, Luis Manuel Frutos, José Luisandrés

J Comput Chem· May 2002

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