Cristina García Iriepa
Cristina García Iriepa
Academic Position: Secretario/a de la Facultad de Ciencias
Categories: Profesor/a Titular Universidad
Department: Analytical Chemistry, Physical Chemistry and Chemical Engineering
E-mail:
Studies
Grado en Biología
Grado en Farmacia
Grado en Química
Máster Universitario en Química Para la Sostenibilidad y Energía
Research groups
Participates in: Reactividad y Estructura Molecular - Reactivity and Molecular Structure Group
Research Lines of the Group
Reactividad y Estructura Molecular - Reactivity and Molecular Structure Group
- Desarrollo de software en química computacional.
- Desarrollos de modelos computacionales para procesos fotoinducidos.
- Estudio de la fotoreactividad de dispositivos moleculares: interruptores y motores moleculares.
- Estudio de la reactividad y propiedades electrónicas y moleculares de complejos organometálicos.
- Estudio teórico y computacional de la mecanoquímica y fotomecanoquímica de sistemas moleculares.
- Estudio químico cuántico de procesos y sistemas moleculares
Research Projects
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Title: Diseño de nuevas estrategias terapeúticas y de diagnóstico frente a Covid 19
Project type: PROYECTOS FEDER
Reference:
Principal Researcher:
Other Researchers: GARCÍA IRIEPA, Cristina;
Start date: 01/01/2020
End date: 31/12/2022
Financing entity:
Economic Amount:
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Title: Mecenazgo. Estudio mediante modelización molecular de interacciones de fármacos antivirales con receptores celulares de SARS-CoV-2 para mejorar el tratamiento de la enfermedad Covid 19.
Project type: DONACIÓN
Reference: 2020/00256/001
Principal Researcher: MARAZZI , Marco Dino Maurizio;
Other Researchers: GARCÍA IRIEPA, Cristina; IRIEPA CANALDA, Isabel;
Start date: 01/05/2020
End date: 30/04/2023
Financing entity: UAH
Economic Amount: 4353.04
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Title: Diseño computacionalmente asistido de combustibles solares
Project type: PROYECTOS CONVOCATORIA PÚBLICA
Reference: CCG2014/EXP-083
Principal Researcher: FRUTOS GAITE, Luis Manuel;
Other Researchers: CASTAÑO GONZÁLEZ, Obis Dionisio; FERNÁNDEZ GONZÁLEZ, Miguel Ángel; GARCÍA IRIEPA, Cristina; LÓPEZ DURÁN, David; PALMEIRO URIACH, Raúl Evaristo; RIVERO FERNÁNDEZ, Daniel; SAMPEDRO RUIZ, Diego; TEMPRADO MORENA, Manuel; VALENTINI , Alessio; ZAPATA RUIZ, Felipe;
Start date: 15/12/2014
End date: 14/12/2015
Financing entity: Universidad de Alcalá
Economic Amount: 8600
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Title: Nuevos conceptos en el diseño de motores moleculares fotoactivos: Diseño, estudio mecanístico y dinámico
Project type: PROYECTOS CONVOCATORIA PÚBLICA
Reference: CCG2013/EXP-089
Principal Researcher: FRUTOS GAITE, Luis Manuel;
Other Researchers: CASTAÑO GONZÁLEZ, Obis Dionisio; FERNÁNDEZ GONZÁLEZ, Miguel Ángel; GARCÍA IRIEPA, Cristina; PALMEIRO URIACH, Raúl Evaristo; MARAZZI , Marco Dino Maurizio; RIVERO FERNÁNDEZ, Daniel; TEMPRADO MORENA, Manuel; VALENTINI , Alessio; ZAPATA RUIZ, Felipe; SAMPEDRO RUIZ, Diego;
Start date: 02/12/2013
End date: 01/03/2015
Financing entity: UNIVERSIDAD DE ALCALA
Economic Amount: 9000
Books
There are no data in this section
Book chapters
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GARCÍA IRIEPA, Cristina; MARAZZI , Marco Dino Maurizio; JODRÁ APARICIO, Alejandro; "Theoretical grounds in molecular photochemistry". Theoretical and Computational Photochemistry (ISBN: 101016/B978-0-323-91 ). 1+" ed.". . 2023. p. 51 - 66 .
Articles
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GARCÍA IRIEPA, Cristina; JODRÁ APARICIO, Alejandro; FRUTOS GAITE, Luis Manuel; ."Mechanical Activation of Forbidden Photoreactivity in Oxa-di-pi-methane Rearrangement". (ISSN: 0022-3263). Journal of Organic Chemistry. , vol 87 , num 19 , p. 12586 -
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, Alejandro Jodra; MARAZZI , Marco Dino Maurizio; FRUTOS GAITE, Luis Manuel; GARCÍA 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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GARCÍA IRIEPA, Cristina; FRUTOS GAITE, Luis Manuel; , Alejandro Jodra; ."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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HOGNON , Cécilia; BIGNON , Emmanuelle; MONARI , Antonio; , M. Marazzi; GARCÍA IRIEPA, Cristina; ."Revealing the Molecular Interactions between Human ACE2 and the Receptor Binding Domain of the SARS-CoV-2 Wild-Type, Alpha and Delta Variants". International Journal of Molecular Sciences. 2023 , vol 24 , num 3 (2517) , p. 1 - 16 .
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CEREZO , Javier; GARCÍA IRIEPA, Cristina; SANTORO , Fabrizio; NAVIZET , Isabelle; PRAMPOLINI , Giacomo; ."Unraveling the contributions to the spectral shape of flexible dyes in solution: insights on the absorption spectrum of an oxyluciferin analogue". (ISSN: 1463-9076). Physical Chemistry Chemical Physics. 2023 , num 25 , p. 5007 - 5020
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JODRÁ APARICIO, Alejandro; GARCÍA 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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GARCÍA IRIEPA, Cristina; MARAZZI , Marco Dino Maurizio; QUILEZ ALBURQUERQUE, Jose; DESCALZO , Ana B.; ORELLANA , Guillermo; ."Interaction of a 1,3-Dicarbonyl Toxin with Ru(II)-Biimidazole Complexes for Luminescence Sensing: A Spectroscopic and Photochemical Experimental Study Rationalized by Time-Dependent Density Functional Theory Calculations". (ISSN: 0020-1669). Inorganic Chemistry. 2021 , vol 61 , num 1 , p. 328 - 337
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GARCÍA IRIEPA, Cristina; MARAZZI , Marco Dino Maurizio; BENITEZ MARTIN, Carlos; NAJERA , Francisco; MONARI , Antonio; SAMPEDRO , Diego; ."E/Z Molecular Photoswitches Activated by Two-Photon Absorption: Comparison between Different Families". Molecules. 2021 , vol 26 , num 23 , p. 7379 -
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GARCÍA IRIEPA, Cristina; MARAZZI , Marco Dino Maurizio; FRANCES MONERRIS, antonio; IRIEPA CANALDA, Isabel; HOGNON , Cécilia; BARONE , Giampaolo; ."Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection". (ISSN: 1463-9076). Physical Chemistry Chemical Physics. 2021 , vol 23 , p. 22957 -
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GARCÍA IRIEPA, Cristina; MARTINEZ LOPEZ, David; SANTAMARÍA ARANDA, Eduardo; MARAZZI , Marco Dino Maurizio; SAMPEDRO RUIZ, Diego; ."pi¿Bridge Substitution in DASAs: The Subtle Equilibrium between Photochemical Improvements and Thermal Control". Chemistry a European Journal. 2021 , vol 27 , num 13 , p. 4420 - 4429 .
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GARCÍA IRIEPA, Cristina; MARAZZI , Marco Dino Maurizio; NAVIZET , Isabelle; ."The role of CO2 detachment in fungal bioluminescence: thermally vs. excited state induced pathways ". (ISSN: 1463-9076). Physical Chemistry Chemical Physics. 2020 , vol 22 , p. 26787 - 26795
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GARCÍA IRIEPA, Cristina; FRANCES MONERRIS, antonio; IRIEPA CANALDA, Isabel; TERENZI , Alessio; MICLOT , Tom; HOGNON , Cécilia; GRANDEMANGE , Stéphanie; BARONE , Giampaolo; MARAZZI , Marco Dino Maurizio; MONARI , antonio; ."Molecular Basis of SARS-CoV-2 Infection and Rational Design of Potential Antiviral Agents: Modeling and Simulation Approaches". (ISSN: 1535-3893). Journal of Proteome Research. 2020 , vol 19 , num 11 , p. 4291 - 4315
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GARCÍA IRIEPA, Cristina; FRANCES MONERRIS, antonio; IRIEPA CANALDA, Isabel; HOGNON , Cécilia; MICLOT , Tom; BARONE , Giampaolo; MONARI , Antonio; MARAZZI , Marco Dino Maurizio; ."Has Ivermectin Virus-Directed Effects against SARS-CoV-2? Rationalizing the Action of a Potential Multitarget Antiviral Agent". Chemrxiv. 2020
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HOGNON , Cécilia; MICLOT , Tom; GARCÍA IRIEPA, Cristina; FRANCES MONERRIS, antonio; GRANDEMANGE , Stéphanie; TERENZI , Alessio; MARAZZI , Marco Dino Maurizio; BARONE , Giampaolo; MONARI , Antonio; ."Role of RNA Guanine Quadruplexes in Favoring the Dimerization of SARS Unique Domain in Coronaviruses". (ISSN: 1948-7185). The Journal of Physical Chemistry Letters. 2020 , vol 11 , p. 5661 - 5667
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GARCÍA IRIEPA, Cristina; LOSANTOS CABELLO, Raúl; FERNÁNDEZ MARTÍNEZ, Diana; SAMPEDRO RUIZ, Diego; NAVIZET , Isabelle; ."Fungal light emitter: Understanding its chemical nature and pH dependent emission in water solution.". (ISSN: 0022-3263). Journal of Organic Chemistry. 2020 , vol 85 , num 8 , p. 5503 - 5510
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GARCÍA IRIEPA, Cristina; ZEMMOUCHE , Madjid; NAVIZET , Isabelle; ."Light emission colour modulation study of oxyluciferin synthetic analogues via QM and QM/MM approaches". (ISSN: 1463-9076). Physical Chemistry Chemical Physics. 2020 , vol 22 , num 1 , p. 82 - 91
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GARCÍA IRIEPA, Cristina; DE ALMEIDA BARBOSA, Nuno Manuel; ZEMMOUCHE , Madjid; GOSSET , Pauline; NAVIZET , Isabelle; DIDIER , Pascal; FERRÉ , Nicolas; ."pH-dependent absorption spectrum of oxyluciferin analogues in the presence of adenosine monophosphate". (ISSN: 2367-0932). ChemPhotoChem. 2019 , vol 3 , num 12 , p. 1219 - 1230
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GARCÍA IRIEPA, Cristina; , marco marazzi; , diego sampedro; ."From Light Absorption to Cyclization: Structure and Solvent Effects in Donor-Acceptor Stenhouse Adducts". (ISSN: 2367-0932). ChemPhotoChem. 2019 , vol 3 , num 9 , p. 866 - 873
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GARCÍA IRIEPA, Cristina; DE LA LANDE , Aurélien; , Aurelio Alvarez-Ibarra; HASNAOUI , Karim; CAILLIEZ , Fabien; WU , Xiaojing; MINEVA , Tzonka; CUNY , Jérôme; CALAMINICI , Patrizia; , Luis López-Sosa; GEUDTNER , Gerald; NAVIZET , Isabelle; , Dennis R. Salahub; , Andreas M. Köster; ."Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review". (ISSN: 1420-3049). Molecules. 2019 , vol 24 , num 9 , p. 1653 -
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GARCÍA IRIEPA, Cristina; NAVIZET , Isabelle; ."Effect of Protein Conformation and AMP Protonation State on Fireflies Bioluminescent Emission". (ISSN: 1420-3049). Molecules. 2019 , vol 24 , num 8 , p. 1565 -
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GARCÍA IRIEPA, Cristina; , David Martínez-López; , Sergio Piñeiro-Hermida; , Icíar P. López; , Diana Fernández-Martínez; , Elvira Alfaro-Arnedo; PICHEL , Jose G.; , Pedro J. Campos; SAMPEDRO , diego; ."Design and synthesis of novel metronidazole-based photoswitches with potential biological applications". (ISSN: 2367-0932). ChemPhotoChem. 2019 , vol 3 , num 6 , p. 425 - 430
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GARCÍA IRIEPA, Cristina; ZEMMOUCHE , Madjid; , Miguel Ponce-Vargas; NAVIZET , Isabelle; ."The role of solvation models on the computed absorption and emission spectra: the case of fireflies oxyluciferin". (ISSN: 1463-9076). Physical Chemistry Chemical Physics. 2019 , vol 21 , num 8 , p. 4613 - 4623
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GARCÍA IRIEPA, Cristina; , Paulline Gosset; BERRAUD-PACHE , Romain; ZEMMOUCHE , Madjid; TAUPIER , Gregory; DORKENOO , Kokou Dodzi; DIDIER , Pascal; , Jeremie Leonard; FERRÉ , Nicolas; NAVIZET , Isabelle; ."Simulation and Analysis of the Spectroscopic Properties of Oxyluciferin and Its Analogues in Water". Jorunal of Chemical Theory and Computation. 2018 , vol 14 , num 4
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GARCÍA IRIEPA, Cristina; BERRAUD-PACHE , Romain; NAVIZET , Isabelle; ."Modelling chemical reactions by QM/MM calculations: the case of the tautomerization in fireflies bioluminescent systems". Frontiers in Chemistry. 2018 , vol 6 , p. 116 -
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GARCÍA IRIEPA, Cristina; MARAZZI , Marco Dino Maurizio; ."Level of Theory and Solvent Effects on DASA Absorption Properties Prediction: Comparing TD-DFT, CASPT2 and NEVPT2". (ISSN: 1996-1944). Materials. 2017 , vol 10 , num 9
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TRANSUE , Wesley J.; VELIAN , Alexandra; NAVA , Matthew; GARCÍA IRIEPA, Cristina; TEMPRADO MORENA, Manuel; CUMMINS , Christopher C.; ."Mechanism and Scope of Phosphinidene Transfer from Dibenzo-7-phosphanorbornadiene Compounds". (ISSN: 0002-7863). Journal of the American Chemical Society. 2017 , vol 139 , num 31 , p. 10822 - 10831 . .
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GARCÍA IRIEPA, Cristina; , R. Losantos; , I. Funes-Ardoiz; , J. Aguilera; HERRERA CEBALLOS, Enrique; , P. J. Campos; SAMPEDRO RUIZ, Diego; ."Rational Design and Synthesis of Efficient Sunscreens to Boost the Solar Protection Factor". Angewandte Chemie International Edition. 2017 , vol 56 , num 10 , p. 2632 - 2635 .
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FERNÁNDEZ GONZÁLEZ, Miguel Ángel; RIVERO FERNÁNDEZ, Daniel; GARCÍA IRIEPA, Cristina; SAMPEDRO RUIZ, Diego; FRUTOS GAITE, Luis Manuel; ."Mechanochemical Tuning of Pyrene Absorption Spectrum Using Force Probes". (ISSN: 1549-9618). Journal of Chemical Theory and Computation. 2017 , vol 13 , num 2 , p. 727 - 736
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GARCÍA IRIEPA, Cristina; DGACHI , Youssef; SOKOLOV , Olga; LUZET , Vicent; GODYN , Justyna; PANEK , Dawid; BONET , Alexandre; MARTIN , Helene; ISABEL , Iriepa; IRIEPA CANALDA, Isabel; MORALEDA FERNÁNDEZ, Ignacio; JANOCKOVA , Jana; RICHERT , Lysiane; SOUKUP , Ondrej; MALAWSKA , Barbara; CHABCHOUB , Fakher; CONTELLES , Jose Marco; ISMAILI , Lhassane; ."Tetrahydropyranodiquinolin-8-amines as new, non hepatotoxic, antioxidant, and acetylcholinesterase inhibitors for Alzheimer's disease therapy". (ISSN: 0223-5234). European Journal of Medicinal Chemistry. 2017 , vol 126 , p. 576 - 589
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GARCÍA IRIEPA, Cristina; ERNST , Hanna A.; LIANG , Yu; UNTERREINER , Andreas -Neil; FRUTOS GAITE, Luis Manuel; SAMPEDRO RUIZ, Diego; ."Study of Model Systems for Bilirubin and Bilin Chromophores: Determination and Modification of Thermal and Photochemical Properties". (ISSN: 0022-3263). Journal of Organic Chemistry. 2016 , vol 81 , num 15 , p. 6292 - 6302 .
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GARCÍA IRIEPA, Cristina; GUEYE , Moussa; LÉONARD , Jérémie; DAVID , Martinez-Lopez; CAMPOS , Pedro J.; FRUTOS GAITE, Luis Manuel; SAMPEDRO , Diego; MARAZZI , Marco Dino Maurizio; ."A biomimetic molecular switch at work: coupling photoisomerization dynamics to peptide structural rearrangement". (ISSN: 1463-9076). Physical Chemistry Chemical Physics. 2016 , vol 18 , num 9 , p. 6742 - 6753 .
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RIVERO FERNÁNDEZ, Daniel; VALENTINI , Alessio; FERNÁNDEZ GONZÁLEZ, Miguel Ángel; ZAPATA , Felipe; GARCÍA IRIEPA, Cristina; SAMPEDRO , Diego; PALMEIRO , Raul; FRUTOS GAITE, Luis Manuel; ."Mechanical Forces Alter Conical Intersections Topology". (ISSN: 1549-9618). Journal of Chemical Theory and Computation. 2015 , vol 11 , num 8 , p. 3740 - 3745
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MARTÍNEZ-LÓPEZ , David; YU , Meng-Long; GARCÍA IRIEPA, Cristina; CAMPOS , pedro; FRUTOS GAITE, Luis Manuel; GOLEN , James A.; RASAPALLI , Sivappa; SAMPEDRO RUIZ, Diego; ."Hydantoin-Based Molecular Photoswitches". (ISSN: 0022-3263). Journal of Organic Chemistry. 2015 , vol 80 , num 8 , p. 3929 - 3939 . .
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GARCÍA IRIEPA, Cristina; VALIENTE MARTÍNEZ, Mercedes; ."Effect of Branched Alcohols on Phase Behavior and Rheology of Nonionic Surfactant Systems". (ISSN: 1097-3958). Journal of Surfactants and Detergents. 2014 , vol 59 , num 8 , p. 2634 - 2641
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GARCÍA IRIEPA, Cristina; MARAZZI , Marco Dino Maurizio; ZAPATA RUIZ, Felipe; VALENTINI , Alessio; SAMPEDRO RUIZ, Diego; FRUTOS GAITE, Luis Manuel; ."Chiral Hydrogen Bond Environment Providing Unidirectional Rotation in Photoactive Molecular Motors". (ISSN: 1948-7185). The Journal of Physical Chemistry Letters. 2013 , vol 9 , num 4 , p. 1389 - 1396 . .
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FERNÁNDEZ GONZÁLEZ, Miguel Ángel; MARAZZI , Marco Dino Maurizio; LÓPEZ DELGADO, Alberto; GARCÍA IRIEPA, Cristina; RIVERO FERNÁNDEZ, Daniel; CASTAÑO GONZÁLEZ, Obis Dionisio; TEMPRADO MORENA, Manuel; FRUTOS GAITE, Luis Manuel; ZAPATA RUIZ, Felipe; ."Structural Substituent Effect in the Excitation Energy of a Chromophore: Quantitative Determination and Application to S-nitrosothiols". (ISSN: 1549-9618). Journal of Chemical Theory and Computation. 2012 , vol 8 , num 9 , p. 3293 - 3302 .
Electronic Articles
There are no data in this section
Conferences
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GARCÍA IRIEPA, Cristina; , Alejandro Jodra; MARAZZI , Marco Dino Maurizio; ."Rationalization of the substitution effect on the efficiency and color modulation of thermally activated delayed fluorescence". Internacional. "29th PhotoIUPAC (IUPAC Symposium on Photochemistry)". "(España)". (14/07/2024 - 19/07/2024).
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GARCÍA IRIEPA, Cristina; ."Designing photocages for encapsulation of biomedically relevant molecules". Congreso. Internacional. "XLIX Congress of the Physical Chemical Division of the Società Chimica Italiana". Turín "(Italia)". (04/09/2023 - 07/09/2023).
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GARCÍA IRIEPA, Cristina; GUTIÉRREZ ANGULO, Luis Miguel; IRIEPA CANALDA, Isabel; ."Computational Study of Photoactive Cages for Antibiotics Encapsulation/Delivery". Internacional. "7th Spanish-Portuguese Workshop on Photochemistry". "(España)". (05/09/2022 - 08/09/2022).
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GARCÍA IRIEPA, Cristina; GUTIÉRREZ ANGULO, Luis Miguel; LOZANO GÓMEZ, Maria; ."Design of photoactive cages for the encapsulation/delivery of antibiotics". Internacional. "Congress on Electronic Structure: Principles and Applications (ESPA2022)". "(España)". (21/06/2022 - 24/06/2022).
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GARCÍA IRIEPA, Cristina; NAVIZET , Isabelle; ."Analyzing the solvent effect on absorption/emission spectra simulation of fireflies" oxyluciferin.". Internacional. "Nonequilibrium dynamical solvent effects on excited states: from spectroscopy to photoreactivity, CECAM Workshop". "(España)". (14/06/2021 - 17/06/2021).
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JODRÁ APARICIO, Alejandro; GARCÍA IRIEPA, Cristina; FRUTOS GAITE, Luis Manuel; ."Modulating the properties of TADF molecules by mechanochemistry". Congreso. Internacional. "LIVE ONLINE - AEBIN Photochemistry School 2020". (07/09/2020 - 09/09/2020).
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GARCÍA IRIEPA, Cristina; ."Hydrogen bonds in molecular motors as a way to achieve unidirectional rotation: a mechanistic and dynamical study". Congreso. Internacional. "XXIV IUPAC symposium on photochemistry". Coimbra "(Portugal)". (15/07/2012 - 20/07/2012).
Theses
There are no data in this section