Luis Manuel Frutos Gaite

Artículos

• , Alejandro Jodra; FRUTOS GAITE, Luis Manuel; ."Mechanical Modulation of S0??S1??and S0??T1??Energy Gaps of 11-cis??and All-trans??Retinal Schiff Bases". The Journal of Physical Chemistry B. 2025 , vol 129 , num 5 , p. 1499 - 1505 .

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• FRUTOS GAITE, Luis Manuel; JODRA APARICIO, Alejandro; ."A Phenomenological Perturbation-like Approach for Prediction of Molecular Properties in Large Libraries of Polysubstituted Derivatives: Application to Molecular Solar Thermal Systems". (ISSN: 1549-9618). Journal of Chemical Theory and Computation. 2025 , vol - , p. - - - .

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• , Cristina Garcia Iriepa; FRUTOS GAITE, Luis Manuel; , marco marazzi; ."A predictive screening tool to evaluate the efficiency of??Z/E??photoisomerizable molecular switches". Communications Physics. 2024 , vol 7 , num 1 , p. 327 - 327 .

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• , Alejandro Jodra; MARAZZI , Marco Dino Maurizio; FRUTOS GAITE, Luis Manuel; GARC??A IRIEPA, Cristina; ."Modulating Efficiency and Color of Thermally Activated Delayed Fluorescence by Rationalizing the Substitution Effect". (ISSN: 1549-9618). Journal of Chemical Theory and Computation. 2024 , vol 20 , num 10 , p. 4239 - 4253

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• , Alejandro Jodra; , Cristina Garc??a Iriepa; FRUTOS GAITE, Luis Manuel; ."An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference". (ISSN: 1549-9618). Journal of Chemical Theory and Computation. 2023 , vol 19 , num 18 , p. 6392 - 6401

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• , Alejandro Jodra; GARC??A IRIEPA, Cristina; FRUTOS GAITE, Luis Manuel; ."An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference". (ISSN: 1549-9618). Journal of Chemical Theory and Computation. 2023 , vol 19 , num 18 , p. 6392 - 6401

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• JODR?? APARICIO, Alejandro; GARC??A IRIEPA, Cristina; FRUTOS GAITE, Luis Manuel; ."Mechanical activation of forbidden photoreactivity in oxa-di-pi-methane rearrangement". (ISSN: 0022-3263 ). The Journal of Organic Chemistry. 2022 , vol 87 , num 19 , p. 12586 - 12595

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• NUCCI , Martina; NU??EZ , Alejandro; FRUTOS GAITE, Luis Manuel; MARAZZI , Marco Dino Maurizio; ."Design of Improved Molecular Solar-Thermal Systems by Mechanochemistry: The Case of Azobenzene". (ISSN: 2366-7486). Advanced Sustainable Systems. 2022 , vol 6 , num 7 , p. 2200097 -

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• , Felipe Zapata; NUCCI , Martina; , Obis D. Casta??o; MARAZZI , Marco Dino Maurizio; FRUTOS GAITE, Luis Manuel; ."Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach". (ISSN: 1549-9618). Journal of Chemical Theory and Computation. 2021 , vol 17 , num 9 , p. 5429 - 5439

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• FERN??NDEZ GONZ??LEZ, Miguel ??ngel; FRUTOS GAITE, Luis Manuel; ."The concept of substituent-induced force in the rationale of substituent effect". (ISSN: 0021-9606). Journal of Chemical Physics. 2021 , vol 154 , num 22 , p. 224106 - 224106 .

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• DUDEV , Todor; FRUTOS GAITE, Luis Manuel; , Obis D. Casta??o; ."How mechanical forces can modulate the metal affinity and selectivity of metal binding sites in proteins". (ISSN: 1756-5901). METALLOMICS . 2020 , vol 12 , num 3 , p. 363 - 370

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• NUCCI , Martina; MARAZZI , Marco; FRUTOS GAITE, Luis Manuel; ."Mechanochemical Improvement of Norbornadiene-Based Molecular Solar??Thermal Systems Performance". (ISSN: 2168-0485). ACS Sustainable Chemistry & Engineering. 2019 , vol 7 , num 24 , p. 19496 - 19504

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• FRUTOS GAITE, Luis Manuel; ."OpenMolcas: From Source Code to Insight". (ISSN: 1549-9618). Journal of Chemical Theory and Computation. 2019 , vol 15 , num 11 , p. 5925 - 5964

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• , Alessio Valentini; NUCCI , Martina; FRUTOS GAITE, Luis Manuel; , marco marazzi; ."Photosensitized Retinal Isomerization in Rhodopsin Mediated by a Triplet State". (ISSN: 2367-0932). ChemPhotoChem. 2019 , vol 3 , num 9 , p. 925 - 932

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• GARC??A-IRIEPA , Cristina; SAMPEDRO , Diego; MENDICUTI MADRID, Francisco Enrique Javier; L??ONARD , J??r??mie; FRUTOS GAITE, Luis Manuel; ."Photoreactivity Control Mediated by Molecular Force Probes in Stilbene". (ISSN: 1948-7185). The Journal of Physical Chemistry Letters. 2019 , vol 10 , num 5 , p. 1063 - 1067

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• GARC??A IRIEPA, Cristina; MARAZZI , Marco Dino Maurizio; FRUTOS GAITE, Luis Manuel; SAMPEDRO RUIZ, Diego; ."E/Z Photochemical switches: syntheses, properties and applications". (ISSN: 2046-2069). RSC Advances. 2013 , num 3 , p. 6241 - 6266 .

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• MARAZZI , Marco Dino Maurizio; NAVIZET , Isabelle; LINDH , Roland; FRUTOS GAITE, Luis Manuel; ."Photostability Mechanisms in Human gammaB-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies". (ISSN: 1549-9618). Journal of Chemical Theory and Computation. 2012 , vol 8 , num 4 , p. 1351 - 1359 .

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• MARAZZI , Marco Dino Maurizio; BLANCO LOMAS, Marina; RODR??GUEZ , Miguel A.; CAMPOS , Pedro J.; CASTA??O GONZ??LEZ, Obis Dionisio; SAMPEDRO , Diego; FRUTOS GAITE, Luis Manuel; ."On the mechanism of the photocyclization of azadienes". (ISSN: 0040-4020). Tetrahedron. 2012 , vol 68 , p. 730 - 736

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• MARAZZI , Marco Dino Maurizio; FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis D.; , Marina Blanco-Lomas; RODRIGUEZ , Miguel A.; CAMPOS , Pedro J.; SAMPEDRO , Diego; ."On the mechanism of the photocyclization of azadienes". (ISSN: 0040-4020). Tetrahedron. 2012 , vol 68 , p. 730 - 736

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• FRUTOS GAITE, Luis Manuel; SCHAPIRO , Igor; RYAZANTSEV , Mikhail Nikolaevich; FERRE , Nicolas; LINDH , Roland; OLIVUCCI , Massimo; ."The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects". (ISSN: 0002-7863). Journal of the American Chemical Society. 2011 , vol 10 , num 133 , p. 3354 - 3364

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• CAMACHO-ARTACHO , Marta; ABET , Valentina; FRUTOS GAITE, Luis Manuel; GAGO BADENAS, Federico; ??LVAREZ-BUILLA G??MEZ, Julio; BURGOS GARC??A, Carolina; ."Unusual Approach to 3-Aryl-2-aminopyridinesthrough a Radical Mechanism: Synthesis andTheoretical Rationale from Quantum MechanicalCalculations". (ISSN: 0022-3263). Journal of Organic Chemistry. 2011 , vol 5 , num 76 , p. 1452 - 1455

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• MARAZZI , Marco Dino Maurizio; SANCHO REY, Unai Daniel; CASTA??O GONZ??LEZ, Obis Dionisio; FRUTOS GAITE, Luis Manuel; ."First Principles Study of Photostability Within Hydrogen-Bonded Amino Acids". (ISSN: 1463-9076). Physical Chemistry Chemical Physics. 2011 , vol 13 , num 17 , p. 7805 - 7811 .

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• FRUTOS GAITE, Luis Manuel; ."Trapping Unstable Terminal M−O Multiple Bonds of Monocyclopentadienyl Niobium and Tantalum Complexes with Lewis Acids". (ISSN: 0020-1669). Inorganic Chemistry. 2010 , vol 22 , num 49 , p. 10642 - 10648

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• FRUTOS GAITE, Luis Manuel; MELLONI , Alfonso; OLIVUCCI , Massimo; DONATI , Donato; ZANIRATO , Vinicio; FERRE , Nicolas; ROSSI PACCANI, Riccardo; SINICROPI , Adalgisa; PARISI , Maria Laura; MARTIN , Elena; DING , Wan Jian; BASOSI , Riccardo; FUSI , Stefania; LATTERINI , Loredana; ."Modeling, Preparation, and Characterization of a Dipole Moment Switch Driven by Z/E Photoisomerization". (ISSN: 0002-7863). Journal of the American Chemical Society. 2010 , vol 27 , num 132 , p. 9310 - 9319

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• MARAZZI , Marco Dino Maurizio; SANCHO REY, Unai Daniel; CASTA??O GONZ??LEZ, Obis Dionisio; DOMCKE , Wolfgang; FRUTOS GAITE, Luis Manuel; ."Photoinduced Proton Transfer as a Possible Mechanism for Highly Efficient Excited-State Deactivation in Proteins". (ISSN: 1948-7185). The Journal of Physical Chemistry Letters. 2010 , vol 1 , num 1 , p. 425 - 428 .

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• SUDUPE ORME??O, Mar??a; CANO SIERRA, Jes??s; ROYO GRACIA, Pascual; GONZ??LEZ MOSQUERA, Marta Elena; FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ."Regioselective Synthesis of 1,2- and 1,3-Di(silylamido)cyclopentadienyl Zirconium Complexes". (ISSN: 0276-7333). Organometallics. 2010 , vol 1 , num 29 , p. 263 - 268

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• SUDUPE ORME??O, Mar??a; CANO SIERRA, Jes??s; ROYO GRACIA, Pascual; GONZ??LEZ MOSQUERA, Marta Elena; FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ."Regioselective synthesis of 1,2- and 1,3-di(silylamido)cyclopentadienyl zirconium complexes ". (ISSN: 0276-7333). Organometallics. 2010 , vol 29 , num 1 , p. 263 - 268

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• FRUTOS GAITE, Luis Manuel; CARRIEDO , Gabino A.; TARAZONA LAFARGA, Mar??a Pilar; SAIZ GARC??A, Enrique; ."Theoretical study on the mechanism and regioselectivity of the macromolecular substitution reactions of [NPCl2]n with bifunctional nuclephiles by a combination of Quantum Mechanical and Molecular Dynamics calculations". (ISSN: 0024-9297). Macromolecules. 2009 , vol 22 , num 42 , p. 8769 - 8773

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• FRUTOS GAITE, Luis Manuel; DOMCKE , Wolfgang; LAN , Zhenggang; SOBOLEWSKI , Andrzej L.; ."Photochemistry of hydrogen-bonded aromatic pairs: quantum dynamical calculations for the pyrrole-pyridine complex". (ISSN: 0027-8424). Proceedings of the National Academy of Sciences of the United States of America. 2008 , vol 105 , num 35 , p. 12707 - 12712

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• PETRISOR , Cristina Elena; FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; GONZ??LEZ MOSQUERA, Marta Elena; ROYO CANTABRANA, Eva; CUENCA AGREDA, Jos?? Tom??s; ."Olefin isomerisation versus hydrozirconation: a case of a stable b-hydrogen-containing Zr-alkyl derivative.". (ISSN: 1477-9226). Dalton Transactions. 2008 , p. 2670 - 2673

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• CASTA??O GONZ??LEZ, Obis Dionisio; PETRISOR , Cristina E.; FRUTOS GAITE, Luis Manuel; MOSQUERA , Marta E. G.; ROYO CANTABRANA, Eva; CUENCA AGREDA, Jos?? T.; ."Olefin isomerisation versus hydrozirconation: a case of a stable b-hydrogen-containing Zr-alkyl derivative. ". (ISSN: 1477-9226). Dalton Transactions. 2008 , p. 2670 - 2673

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• FRUTOS GAITE, Luis Manuel; COTO , Pedro B.; STRAMBI , Angela; OLIVUCCI , Massimo; FERRE , Nicolas; ."Relationship between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin". (ISSN: 0002-7863). Journal of the American Chemical Society. 2008 , vol 130 , num 11 , p. 3382 - 3388

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• FRUTOS GAITE, Luis Manuel; ACU??A FERN??NDEZ, A. Ulises; CASTA??O GONZ??LEZ, Obis Dionisio; ."New Computational Approaches in the Study of Nonvertical Triplet Energy Transfer". (ISSN: 0094-243X). AIP Conference Proceedings. 2007 , vol 963 , p. 623 - 626

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• FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; SANCHO REY, Unai Daniel; GARAVELLI , Marco; OLIVUCCI , Massimo; ."The Role of Intersection Space Segments in Photochemical Reactions". (ISSN: 0094-243X). AIP Conference Proceedings. 2007 , vol 963 , p. 594 - 597

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• FRUTOS GAITE, Luis Manuel; MONTILLA , Francisco; MATEO , Carmen Reyes; MALLAVIA , Ricardo; ."Exciton dynamics in conjugated polymers studied by in situ electrochemical fluorescence". (ISSN: 1932-7447). Journal of Physical Chemistry C. 2007 , vol 111 , num 49 , p. 18405 - 18410

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• GONZ??LEZ-MAUPOEY , Marta; CUENCA AGREDA, Jos?? Tom??s; FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; HERDTWECK , Eberhardt; RIEGER , Bernhard; ."Monocyclopentadienyl alkyl complexes of titanium containing the 2,2'-methylene-bis(4-methyl-6-tert-butyl-phenoxo) ligand. Synthesis, characterization and polymerization catalyst behavior. Studies on the nature of the catalytic species for the pi-olefin polymerization processes.". (ISSN: 1434-1948). European Journal of Inorganic Chemistry. 2007 , vol 13 , p. 147 - 161

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• SANTAMARIA , D.; CANO SIERRA, Jes??s; ROYO GRACIA, Pascual; GONZ??LEZ MOSQUERA, Marta Elena; CUENCA AGREDA, Jos?? Tom??s; FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ."Carbon Dioxide Activation Assisted by a Bis(chlorodimethylsilyl)cyclopentadienyl Titanium Compound". (ISSN: 1433-7851). Angewandte Chemie - International Edition. 2005 , num 44 , p. 5828 - 5830

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Artículos Electrónicos

No existen datos en este apartado

Congresos

• FRUTOS GAITE, Luis Manuel; ."VII Jornadas Ib??ricas de Fotoqu??mica". UNIVERSIDAD ALCAL??. (05/09/2022 - 08/09/2022).

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• GAGO BADENAS, Federico; FRUTOS GAITE, Luis Manuel; ."XIVth International Congress of SBE (Sociedad de Biof??sica de Espa??a)". UNIVERSIDAD ALCAL??. (11/06/2014 - 13/06/2014).

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• FRUTOS GAITE, Luis Manuel; ."Congreso MOLCAS ". Congreso. Nacional. (01/03/2014 - 30/06/2014).

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• FRUTOS GAITE, Luis Manuel; ACU??A FERN??NDEZ, A. Ulises; CASTA??O GONZ??LEZ, Obis Dionisio; ."Non-vertical Triplet-triplet Energy Transfer in condensed phase: definition and quantification of the reaction coordinate". Congreso. Europeo. "III Jornadas Ib??ricas de Fotoqu??mica". Granada (07/09/2011 - 09/09/2011).

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• SCHAPIRO , Igor; RYAZANTSEV , Mikhail Nikolaevich; FRUTOS GAITE, Luis Manuel; FERRE , Nicolas; LINDH , Roland; OLIVUCCI , Massimo; ."Using trajectories to probe the molecular mechanism of ultrafast biological photoisomerization and internal conversion". Congreso. Internacional. "242nd ACS National Meeting & Exposition, Denver, CO, United States". Denver, CO "(Estados Unidos)". (28/08/2011 - 01/09/2011).

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• FRUTOS GAITE, Luis Manuel; ."Insight into the photoisomerization mechanism of the primary event in vision by QM/MM molecular dynamics simulations". Congreso. Internacional. ""Excited states and non-adiabatic processes in complex systems. Theoretical approaches" WATOC 2011 Satellite Meeting". Sant Feliu de Guixols (25/07/2011 - 27/07/2011).

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• FRUTOS GAITE, Luis Manuel; ."Prediction and quantification of the coordinates controlling excitation energies: from energy transfer to optical excitation". Congreso. Internacional. "Excited states and non-adiabatic processes in complex systems. Theoretical approaches" WATOC 2011 Satellite Meeting". Sant Feliu de Guixols (25/07/2011 - 27/07/2011).

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• TEMPRADO MORENA, Manuel; FRUTOS GAITE, Luis Manuel; CAI , Xiaochen; MAJUMDAR , Subhojit; HOFF , Carl D.; ."Computational Study of the Reaction Mechanism of the Oxidation of Phosphines by Nitrile Oxides". Congreso. Internacional. "WATOC-2011". Santiago de Compostela (17/07/2011 - 22/07/2011).

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• MARAZZI , Marco Dino Maurizio; FRUTOS GAITE, Luis Manuel; NAVIZET , Isabelle; LINDH , Roland; ."Ultrafast internal conversion as a possible mechanism of photostability in gamma-crystallin". Congreso. Internacional. "WATOC 2011". Santiago de Compostela (17/07/2011 - 22/07/2011).

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• MARAZZI , Marco Dino Maurizio; FRUTOS GAITE, Luis Manuel; NAVIZET , Isabelle; LINDH , Roland; ."Ultrafast internal conversion as a possible mechanism of photostability in gamma-crystallin". Congreso. Internacional. "9th Triennial Congress of the World Association of Theoretical and Computational Chemists". Santiago de Compostela (17/07/2011 - 22/07/2011).

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• CASTA??O GONZ??LEZ, Obis Dionisio; FRUTOS GAITE, Luis Manuel; SANCHO REY, Unai Daniel; MARAZZI , Marco Dino Maurizio; ACU??A , Ulises; ."Photoinduced Energy, Electron and Proton Transfer: A Computational Approach". Congreso. Internacional. "4th Humboldt Conference on Computational Chemistry". Varna "(Bulgaria)". (12/07/2010 - 15/07/2010).

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• BAKALOVA , Snezhana M.; KANETI , Jos?? Yanto; FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ."Computational Design of ESIPT Molecules and Some Relevant Photoelectronic Problems". Internacional. "4th Humboldt Conference on Computational Chemistry". Varna "(Bulgaria)". (12/07/2010 - 15/07/2010).

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• MARAZZI , Marco Dino Maurizio; FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; TEMPRADO MORENA, Manuel; ."Modulating Nitric Oxide Release by Nitrosothiols Photodecomposition: an ab initio multiconfigurational approach". Congreso. Internacional. "XXIII IUPAC Symposium on Photochemistry". Ferrara "(Italia)". (11/07/2010 - 16/07/2010).

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• MARAZZI , Marco Dino Maurizio; OLIVUCCI , Massimo; CASTA??O GONZ??LEZ, Obis Dionisio; FRUTOS GAITE, Luis Manuel; ."New Perspectives for "on the fly" Excited State Dynamics: Local Scaling of the CASSCF//CASPT2 Gradient in a Rhodopsin Model". Congreso. Internacional. "7th Congress on Electronic Structure: Principles and Applications". Oviedo (29/06/2010 - 02/07/2010).

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• MARAZZI , Marco Dino Maurizio; SANCHO REY, Unai Daniel; ACU??A , Ulises; CASTA??O GONZ??LEZ, Obis Dionisio; FRUTOS GAITE, Luis Manuel; ."The Role of Intersection Space in Energy and Charge Transfer: New Theoretical Tools and their application to Nonvertical transfer". Congreso. Internacional. "7th Congress on Electronic Structure: Principles and Applications". Oviedo (29/06/2010 - 02/07/2010).

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• MARAZZI , Marco Dino Maurizio; SANCHO REY, Unai Daniel; CASTA??O GONZ??LEZ, Obis Dionisio; DOMCKE , Wolfgang; FRUTOS GAITE, Luis Manuel; ."A possible mechanism for photostability in polyglycine: description of photoinduced proton transfer reaction paths at the CASSCF//CASPT2 level of theory". Congreso. Nacional. "IX Congreso de Fotoqu??mica". Leioa (21/09/2009 - 23/09/2009).

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• CASTA??O GONZ??LEZ, Obis Dionisio; FRUTOS GAITE, Luis Manuel; SANCHO REY, Unai Daniel; MARAZZI , Marco Dino Maurizio; ACU??A , Ulises; ."Photoinduced Energy, Electron and Proton Transfer: A Computational Approach". Internacional. "XIV International Workshop on Quantum Systems in Chemistry and Physics". SAN LORENZO DEL ESCORIAL (13/09/2009 - 19/09/2009).

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• FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ACU??A FERN??NDEZ, A. Ulises; OLIVUCCI , Massimo; DOMCKE , Wolfgang; ."Computational Study of Photoinduced Energy, Proton and Electron Transfer in Biological and Chemical Systems". Congreso. Internacional. "XXIV International Cconference on Photochemistry (ICP)". Toledo (19/07/2009 - 24/07/2009).

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• MARAZZI , Marco Dino Maurizio; SANCHO REY, Unai Daniel; CASTA??O GONZ??LEZ, Obis Dionisio; DOMCKE , Wolfgang; FRUTOS GAITE, Luis Manuel; ."Photoinduced Proton Transfer Reaction Paths in a Poliglycine Model. A CASSCF//CASPT2 Study". Congreso. Internacional. "XXIV International Conference on Photochemistry". Toledo (19/07/2009 - 24/07/2009).

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• FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ACU??A FERN??NDEZ, A. Ulises; ."New theoretical tools for determining the structural changes enabliing the triplet energy transfer in acceptor molecules". Congreso. Internacional. "Eighth Triennial Congress of the World Association of Theoretical and Computational Chemists". Sydney "(Australia)". (14/09/2008 - 19/09/2008).

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• CASTA??O GONZ??LEZ, Obis Dionisio; FRUTOS GAITE, Luis Manuel; ACU??A FERN??NDEZ, A. Ulises; ."Photoinduced intra and intermolecular energy and electron transfer: general description of potential energy surfaces". Congreso. Internacional. "XXII IUPAC Symposium on Photochemistry". Gothenburg "(Suecia)". (28/07/2008 - 01/08/2008).

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• FRUTOS GAITE, Luis Manuel; ACU??A FERN??NDEZ, A. Ulises; CASTA??O GONZ??LEZ, Obis Dionisio; ."Unveiling the Role of Stretching Modes in Nonvertical Triplet-Triplet Energy Transfer in Trans-Stilbene.". Congreso. Internacional. "XXIII International Conference on Photochemistry". Colonia "(Alemania)". (29/07/2007 - 03/08/2007).

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• S??NCHEZ-NIEVES FERN??NDEZ, Javier; FRUTOS GAITE, Luis Manuel; ROYO GRACIA, Pascual; CASTA??O GONZ??LEZ, Obis Dionisio; HERDTWECK , E.; GONZ??LEZ MOSQUERA, Marta Elena; ."Trapping unstable metal-o multiple bonds of monocyclopentadienyl tantalum and niobium complexes with lewis acids". Internacional. "XVI FECHEM Conference on Organometallic Chemistry". Budapest "(Hungr??a)". (03/09/2005 - ).

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• FRUTOS GAITE, Luis Manuel; ACU??A , A.U.; CASTA??O GONZ??LEZ, Obis Dionisio; ."Factores energ??ticos y estructurales en la transferencia de energ??a triplete-triplete". Nacional. "VII Congreso de Fotoqu??mica". Logro??o (24/06/2005 - ).

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• SANCHO , U.; TYMINSKA , E.; FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ."Transferencia de energ??a triplete-triplete en dip??ptidos". Nacional. "VII Congreso de Fotoqu??mica". Logro??o (24/06/2005 - ).

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• CASTA??O GONZ??LEZ, Obis Dionisio; FRUTOS GAITE, Luis Manuel; SANCHO , U.; ."Intersecciones c??nicas en la fotoqu??mica de compuestos org??nicos". Nacional. "VII Congreso de Fotoqu??mica". Logro??o (22/06/2005 - ).

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• FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ."Chaos, bifurcations and conical intersections in photochemistry". Internacional. "Second Humboldt Conference on Computational Chemistry". "(Bulgaria)". (01/09/2004 - ).

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• SANCHO , U.; FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ."Triplet-triplet energy transfer in di-pi-methene rearrangement". Internacional. "Second Humboldt Conference on Computational Chemistry". "(Bulgaria)". (01/09/2004 - ).

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• DENKOVA , P.S.; FRUTOS GAITE, Luis Manuel; DIMITROV , V.S.; KANETI , J.; CASTA??O GONZ??LEZ, Obis Dionisio; ."Conformational analysis of donor-acceptor ethenes: NMR lineshape and relaxation time techniques, coupled with CASSCF/CASPT2 calculations". Internacional. "XX IUPAC Symposium on Photochemistry". (17/07/2004 - ).

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• SANCHO , U.; FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ."Substituent effect in barrelene-like compounds di-pi-methane rearrangement". Internacional. "XX IUPAC Symposium on Photochemistry". (17/07/2004 - ).

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• FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ACU??A , A.U.; ."The computation of activation energies in triplet energy transfer reactions. The application to the stilbene triplet formation.". Internacional. "XX IUPAC Symposium on Photochemistry". (17/07/2004 - ).

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• SANCHO REY, U.; FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ."Interconversi??n fotoqu??mica ultra-r??pida en el barreleno". Nacional. "I Jornadas Ib??ricas de Fotoqu??mica". Santiago de Compostela (20/09/2003 - ).

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• FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ANDR??S , J.L.; MERCH??N , M.; ULISES ACU??A, A.; ."Una aproximaci??n te??rica para los procesos de transferencia de energ??a triplete-triplete, en t??rminos de superficies de energ??a potencial precisas: el ciclooctatetraeno, un caso extremo de no-verticalidad". Nacional. "I Jornadas Ib??ricas de Fotoqu??mica". Santiago de Compostela (19/09/2003 - ).

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• SANCHO REY, U.; FRUTOS GAITE, Luis Manuel; PALMEIRO URIACH, Ra??l Evaristo; CASTA??O GONZ??LEZ, Obis Dionisio; MERCH??N , M.; ."Fotoqu??mica y termoqu??mica computacional del "ciclooctatetraeno": un modelo de reactividad qu??mica en hidrocarburos conjugados". Nacional. "I Jornadas Ib??ricas de Fotoqu??mica". Santiago de Compostela (18/09/2003 - ).

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• FRUTOS GAITE, Luis Manuel; CASTA??O GONZ??LEZ, Obis Dionisio; ANDR??S , J.L.; MERCH??N , M.; ACU??A , A.U.; ."A new theoretical approach for the description of anti-Arrhenius "non-vertical" triplet energy transfer processes in terms of accurate non-adiabatic potential energy surfaces. An application to 1,3,5,7-cyclooctatetraene". Internacional. "VIII European Workshop on Auantum System in Chemistry and Physics". "(Grecia)". (04/09/2003 - ).

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• CASTA??O GONZ??LEZ, Obis Dionisio; FRUTOS GAITE, Luis Manuel; ANDR??S , J.L.; ACU??A , A.U.; ."Non-vertical triplet-triplet energy transfer: a novel quantitative theoretical approach with atomic detail". Internacional. "XIXth IUPAC Symposium on Photochemistry". "(Hungr??a)". (14/07/2002 - ).

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• CASTA??O GONZ??LEZ, Obis Dionisio; PALMEIRO URIACH, Ra??l Evaristo; FRUTOS GAITE, Luis Manuel; ANDR??S , J.L.; ."Bifurcation: a fundamental keyword for the correct understanding of some dynamical processes ofcyclooctatetraene". Internacional. "5-th Session of the V.A. Fock School on Quantum and Computational Chemistry". Novgorod "(Rusia)". (16/05/2002 - ).

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• FRUTOS GAITE, Luis Manuel; PALMEIRO URIACH, Ra??l Evaristo; CASTA??O GONZ??LEZ, Obis Dionisio; ."Isomerizaci??n t??rmica y fotoqu??mica de algunos hidrocarburos c??clicos (CH)8". Internacional. "27??me congr??s des CHImistes Th??oriciens d??xpression Latine". Toulouse "(Francia)". (03/09/2001 - ).

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• CASTA??O GONZ??LEZ, Obis Dionisio; PALMEIRO URIACH, Ra??l Evaristo; FRUTOS GAITE, Luis Manuel; ANDR??S , J.L.; ."La teor??a de las bifurcaciones y su papel en la isomerizaci??n de valencia del ciclooctatetraeno". Internacional. "27??me congr??s des CHImistes Th??oriciens d??xpression Latine". Toulouse "(Francia)". (03/09/2001 - ).

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• CASTA??O GONZ??LEZ, Obis Dionisio; PALMEIRO URIACH, Ra??l Evaristo; FRUTOS GAITE, Luis Manuel; ANDR??S , J.L.; ."The application of the theory of bifurcation to chemical reactions". Internacional. "Sixth European Workshop. Quantum Systems in Chemistry and Physics.". Sofia "(Bulgaria)". (19/04/2001 - ).

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• CASTA??O GONZ??LEZ, Obis Dionisio; PALMEIRO URIACH, Ra??l Evaristo; FRUTOS GAITE, Luis Manuel; ANDR??S , J.L.; ACU??A , U.; ."The Role of Bifurcation in the Bond Shifting of Cyclooctatetraene". Internacional. "Photophysics and Photochemistry 2000". Estoril "(Portugal)". (23/09/2000 - ).

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• NOTARIO , R.; CASTA??O GONZ??LEZ, Obis Dionisio; FRUTOS GAITE, Luis Manuel; PALMEIRO URIACH, Ra??l Evaristo; ."A G2(MP2), G2 and G3 comparative study of saturated and unsaturated cyclic hydrocarbons". Internacional. "World Congress of Theoretically Oriented Chemists". Londres "(Reino Unido)". (01/08/1999 - ).

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• CASTA??O GONZ??LEZ, Obis Dionisio; NOTARIO , R.; GOMPERTS , R.; FRUTOS GAITE, Luis Manuel; DOLCET DEL ??LAMO, Cristina; PALMEIRO URIACH, Ra??l Evaristo; ."Strained (CH)8 Hydrocarbons. A higl level ab initio and DFT study". Internacional. "World Congress of Theoretically Oriented Chemists". Londres "(Reino Unido)". (01/08/1999 - ).

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• CASTA??O GONZ??LEZ, Obis Dionisio; FRUTOS GAITE, Luis Manuel; NOTARIO , R.; ABBOUD , J.L.M.; ANDR??S , J.L.; GOMPERTS , R.; PALMEIRO URIACH, Ra??l Evaristo; ."The valence isomerization of cyclooctatetraene to semibull valene. Complete active space self-consistency study, G2 and G2(MP2) theory". Internacional. "Fourth European Workshop. Quantum Systems in Chemistry and Physics". Marly-Le-Roi "(Francia)". (22/04/1999 - ).

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Tesis

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