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	Pour les 111 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page : Page précédente 1 2 3 4 Page suivante	triés par Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante

		Bis-Donor-Bis-Acceptor Tribranched Organic Sensitizers for Dye-Sensitized Solar Cells Alessandro Abbotto , Valentina Leandri , Norberto Manfredi , Filippo de Angelis , Mariachiara Pastore , et al. European Journal of Organic Chemistry, 2011, 2011 (31), pp.6195-6205. ⟨10.1002/ejoc.201100821⟩ Article dans une revue istex hal-02386932v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study Mariachiara Pastore , Celestino Angeli , Renzo Cimiraglia Chemical Physics Letters, 2006, 422 (4-6), pp.522-528. ⟨10.1016/j.cplett.2006.03.011⟩ Article dans une revue istex hal-02386973v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Computational modeling of single- versus double-anchoring modes in di-branched organic sensitizers on TiO 2 surfaces: structural and electronic properties Joaquín Calbo , Mariachiara Pastore , Edoardo Mosconi , Enrique Ortí , Filippo de Angelis Physical Chemistry Chemical Physics, 2014, 16 (10), pp.4709-4719. ⟨10.1039/C3CP54970D⟩ Article dans une revue hal-02386981v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Energy Level Alignment at Titanium Oxide–Dye Interfaces: Implications for Electron Injection and Light Harvesting Laurent Lasser , Enrico Ronca , Mariachiara Pastore , Filippo de Angelis , Jérôme Cornil , et al. Journal of Physical Chemistry C, 2015, 119 (18), pp.9899-9909. ⟨10.1021/acs.jpcc.5b01267⟩ Article dans une revue hal-02386992v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Computational Investigation of Dye–Iodine Interactions in Organic Dye-Sensitized Solar Cells Mariachiara Pastore , Edoardo Mosconi , Filippo de Angelis Journal of Physical Chemistry C, 2012, 116 (9), pp.5965-5973. ⟨10.1021/jp300095z⟩ Article dans une revue hal-02386897v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Photophysical Investigation of Iron(II) Complexes Bearing Bidentate Annulated Isomeric Pyridine-NHC Ligands Kevin Magra , Mohamed Darari , Edoardo Domenichini , Antonio Francés-Monerris , Cristina Cebrian , et al. Journal of Physical Chemistry C, 2020, 124 (34), pp.18379-18389. ⟨10.1021/acs.jpcc.0c03638⟩ Article dans une revue hal-02918450v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Editorial: Photoactive Interfaces for Solar Energy Conversion Stefano Caramori , Marina Freitag , Mariachiara Pastore Frontiers in Chemistry, 2019, 7 (9), pp.666-683. ⟨10.3389/fchem.2019.00492⟩ Article dans une revue hal-02395798v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Conical intersection properties unraveled by the position spread tensor Alekos Segalina , Antonio Francés-Monerris , Mariachiara Pastore , Thierry Leininger , Stefano Evangelisti , et al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), pp.163. ⟨10.1007/s00214-018-2377-y⟩ Article dans une revue hal-02395774v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A multireference perturbation theory study on the vertical electronic spectrum of thiophene Mariachiara Pastore , Celestino Angeli , Renzo Cimiraglia Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2007, 118 (1), pp.35-46. ⟨10.1007/s00214-006-0239-5⟩ Article dans une revue istex hal-02387043v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues Mariachiara Pastore , Edoardo Mosconi , Filippo de Angelis , Michael Grätzel Journal of Physical Chemistry C, 2010, 114 (15), pp.7205-7212. ⟨10.1021/jp100713r⟩ Article dans une revue hal-02386834v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Charge-displacement analysis for excited states Enrico Ronca , Mariachiara Pastore , Leonardo Belpassi , Filippo de Angelis , Celestino Angeli , et al. Journal of Chemical Physics, 2014, 140 (5), pp.054110. ⟨10.1063/1.4863411⟩ Article dans une revue hal-02387005v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		First-principles modeling of dye-sensitized solar cells: From the optical properties of standalone dyes to the charge separation at dye/TiO2 interfaces Valentin Diez-Cabanes , Simona Fantacci , Mariachiara Pastore Theoretical and Computational Photochemistry, Elsevier, pp.215-245, 2023, ⟨10.1016/B978-0-323-91738-4.00013-0⟩ Chapitre d'ouvrage hal-04297383v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Solvation dynamics and optical absorption of a cyano-bridged trinuclear mixed valence complex by an integrated approach combining QM-derived force fields, MD and TD-DFT Giacomo Prampolini , Amity Andersen , Benjamin Poulter , Munira Khalil , Niranjan Govind , et al. Journal of Chemical Theory and Computation, 2023, 20 (3), pp.1306-1323. ⟨10.1021/acs.jctc.3c01084⟩ Article dans une revue hal-04538243v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Cocrystals of Nitrofurantoin: How Coformers Can Modify Its Solubility and Permeability Across Intestinal Cell Monolayers Alekos Segalina , Barbara Pavan , Valeria Ferretti , Federico Spizzo , Giada Botti , et al. Crystal Growth & Design, 2022, 22 (5), pp.3090-3106. ⟨10.1021/acs.cgd.2c00007⟩ Article dans une revue hal-03871099v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		NHC-Based Iron Sensitizers for DSSCs Thibaut Duchanois , Li Liu , Mariachiara Pastore , Antonio Monari , Cristina Cebrian , et al. Inorganics, 2018, 6 (2), pp.63. ⟨10.3390/inorganics6020063⟩ Article dans une revue hal-01825557v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations Yann Foucaud , Juliette Lainé , Lev Filippov , Odile Barrès , Won June Kim , et al. Journal of Colloid and Interface Science, 2021, 583, pp.692-703. ⟨10.1016/j.jcis.2020.09.062⟩ Article dans une revue hal-03423329v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Interfacial charge separation and photovoltaic efficiency in Fe(ii)–carbene sensitized solar cells Mariachiara Pastore , Thibaut Duchanois , Li Liu , Antonio Monari , Xavier Assfeld , et al. Physical Chemistry Chemical Physics, 2016, 18 (40), pp.28069-28081. ⟨10.1039/C6CP05535D⟩ Article dans une revue hal-01812853v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Energy levels, charge injection, charge recombination and dye regeneration dynamics for donor–acceptor π-conjugated organic dyes in mesoscopic TiO2 sensitized solar cells Miquel Planells , Laia Pellejà , John Clifford , Mariachiara Pastore , Filippo de Angelis , et al. Energy & Environmental Science, 2011, 4 (5), pp.1820. ⟨10.1039/C1EE01060C⟩ Article dans une revue hal-02386869v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		The lowest singlet states of octatetraene revisited Celestino Angeli , Mariachiara Pastore Journal of Chemical Physics, 2011, 134 (18), pp.184302. ⟨10.1063/1.3585607⟩ Article dans une revue hal-02386920v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective Mariachiara Pastore , Filippo de Angelis Journal of Physical Chemistry Letters, 2013, 4 (6), pp.956-974. ⟨10.1021/jz302147v⟩ Article dans une revue hal-02386906v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Influence of the dye molecular structure on the TiO 2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects Enrico Ronca , Mariachiara Pastore , Leonardo Belpassi , Francesco Tarantelli , Filippo de Angelis Energy & Environmental Science, 2013, 6 (1), pp.183-193. ⟨10.1039/C2EE23170K⟩ Article dans une revue hal-02386838v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		First-Principles Computational Modeling of Fluorescence Resonance Energy Transfer in Co-Sensitized Dye Solar Cells Mariachiara Pastore , Filippo De Angelis Journal of Physical Chemistry Letters, 2012, 3 (16), pp.2146-2153. ⟨10.1021/jz300839e⟩ Article dans une revue hal-02386947v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells Sara Tortorella , Maurizio Mastropasqua Talamo , Antonio Cardone , Mariachiara Pastore , Filippo de Angelis Journal of Physics: Condensed Matter, 2016, 28 (7), pp.074005. ⟨10.1088/0953-8984/28/7/074005⟩ Article dans une revue hal-02386999v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Organic dyes incorporating low-band-gap chromophores based on π-extended benzothiadiazole for dye-sensitized solar cells Dong Hyun Lee , Myung Jun Lee , Hae Min Song , Bok Joo Song , Kang Deuk Seo , et al. Dyes and Pigments, 2011, 91 (2), pp.192-198. ⟨10.1016/j.dyepig.2011.03.015⟩ Article dans une revue hal-02386847v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		How the Interplay among Conformational Disorder, Solvation, Local and Charge Transfer Excitations affects the Absorption Spectrum and Photoinduced Dynamics of Perylene-diimide Dimers: a Molecular Dynamics/Quantum Vibronic Approach Alekos Segalina , Daniel Aranda , James Green , Vito Cristino , Stefano Caramori , et al. Journal of Chemical Theory and Computation, 2022, 18 (6), pp.3718-3736. ⟨10.1021/acs.jctc.2c00063⟩ Article dans une revue hal-03871111v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Competition between the Photothermal Effect and Emission in Potential Phototherapy Agents Valentin Diez-Cabanes , Antonio Monari , Mariachiara Pastore Journal of Physical Chemistry B, 2021, 125 (31), pp.8733-8741. ⟨10.1021/acs.jpcb.1c03977⟩ Article dans une revue hal-03420789v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate Susanna Monti , Mariachiara Pastore , Cui Li , Filippo de Angelis , Vincenzo Carravetta Journal of Physical Chemistry C, 2016, 120 (5), pp.2787-2796. ⟨10.1021/acs.jpcc.5b11332⟩ Article dans une revue hal-02387053v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Probing optical properties of thiophene derivatives for two-photon absorption Ozlem Sengul , Esma Birsen Boydas , Mariachiara Pastore , Walid Sharmouk , Philippe Gros , et al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (6), ⟨10.1007/s00214-017-2094-y⟩ Article dans une revue hal-01812854v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Application of a “charge-averaged” second order multireference perturbation theory strategy to the study of a model Mixed-Valence compound Mariachiara Pastore , Wissam Helal , Celestino Angeli , Stefano Evangelisti , Thierry Leininger , et al. Journal of Molecular Structure: THEOCHEM, 2009, 896 (1-3), pp.12-17. ⟨10.1016/j.theochem.2008.10.042⟩ Article dans une revue istex hal-02395185v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches Valentin Diez-Cabanes , Ángel Morales-García , Francesc Illas , Mariachiara Pastore Journal of Chemical Theory and Computation, 2021, 17 (6), pp.3462-3470. ⟨10.1021/acs.jctc.1c00293⟩ Article dans une revue hal-03421131v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

Filtrer vos résultats

Bis-Donor-Bis-Acceptor Tribranched Organic Sensitizers for Dye-Sensitized Solar Cells

The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study

Computational modeling of single- versus double-anchoring modes in di-branched organic sensitizers on TiO 2 surfaces: structural and electronic properties

Energy Level Alignment at Titanium Oxide–Dye Interfaces: Implications for Electron Injection and Light Harvesting

Computational Investigation of Dye–Iodine Interactions in Organic Dye-Sensitized Solar Cells

Photophysical Investigation of Iron(II) Complexes Bearing Bidentate Annulated Isomeric Pyridine-NHC Ligands

Editorial: Photoactive Interfaces for Solar Energy Conversion

Conical intersection properties unraveled by the position spread tensor

A multireference perturbation theory study on the vertical electronic spectrum of thiophene

A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues

Charge-displacement analysis for excited states

First-principles modeling of dye-sensitized solar cells: From the optical properties of standalone dyes to the charge separation at dye/TiO2 interfaces

Solvation dynamics and optical absorption of a cyano-bridged trinuclear mixed valence complex by an integrated approach combining QM-derived force fields, MD and TD-DFT

Cocrystals of Nitrofurantoin: How Coformers Can Modify Its Solubility and Permeability Across Intestinal Cell Monolayers

NHC-Based Iron Sensitizers for DSSCs

Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations

Interfacial charge separation and photovoltaic efficiency in Fe(ii)–carbene sensitized solar cells

Energy levels, charge injection, charge recombination and dye regeneration dynamics for donor–acceptor π-conjugated organic dyes in mesoscopic TiO2 sensitized solar cells

The lowest singlet states of octatetraene revisited

Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective

Influence of the dye molecular structure on the TiO 2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects

First-Principles Computational Modeling of Fluorescence Resonance Energy Transfer in Co-Sensitized Dye Solar Cells

Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells

Organic dyes incorporating low-band-gap chromophores based on π-extended benzothiadiazole for dye-sensitized solar cells

How the Interplay among Conformational Disorder, Solvation, Local and Charge Transfer Excitations affects the Absorption Spectrum and Photoinduced Dynamics of Perylene-diimide Dimers: a Molecular Dynamics/Quantum Vibronic Approach

Competition between the Photothermal Effect and Emission in Potential Phototherapy Agents

Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate

Probing optical properties of thiophene derivatives for two-photon absorption

Application of a “charge-averaged” second order multireference perturbation theory strategy to the study of a model Mixed-Valence compound

Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches