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Mariachiara Pastore
Mariachiara Pastore
Laboratoire de Physique et Chimie Theoriques (LPCT), Université de Lorraine & CNRS
Geverifieerd e-mailadres voor univ-lorraine.fr
Titel
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A computational investigation of organic dyes for dye-sensitized solar cells: benchmark, strategies, and open issues
M Pastore, E Mosconi, F De Angelis, M Grätzel
The Journal of Physical Chemistry C 114 (15), 7205-7212, 2010
4012010
New perspectives in multireference perturbation theory: the n-electron valence state approach
C Angeli, M Pastore, R Cimiraglia
Theoretical Chemistry Accounts 117 (5), 743-754, 2007
3052007
Aggregation of Organic Dyes on TiO2 in Dye-Sensitized Solar Cells Models: An ab Initio Investigation
M Pastore, F De Angelis
ACS nano 4 (1), 556-562, 2010
3032010
Influence of the dye molecular structure on the TiO 2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects
E Ronca, M Pastore, L Belpassi, F Tarantelli, F De Angelis
Energy & Environmental Science 6 (1), 183-193, 2013
2842013
Computational modelling of TiO 2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron …
M Pastore, F De Angelis
Physical Chemistry Chemical Physics 14 (2), 920-928, 2012
2142012
Organic dyes incorporating low-band-gap chromophores based on π-extended benzothiadiazole for dye-sensitized solar cells
DH Lee, MJ Lee, HM Song, BJ Song, KD Seo, M Pastore, C Anselmi, ...
Dyes and pigments 91 (2), 192-198, 2011
2112011
Adsorption of organic dyes on TiO 2 surfaces in dye-sensitized solar cells: interplay of theory and experiment
C Anselmi, E Mosconi, M Pastore, E Ronca, F De Angelis
Physical Chemistry Chemical Physics 14 (46), 15963-15974, 2012
1832012
Modeling excited states and alignment of energy levels in dye-sensitized solar cells: successes, failures, and challenges
M Pastore, S Fantacci, F De Angelis
The Journal of Physical Chemistry C 117 (8), 3685-3700, 2013
1652013
Coumarin dyes containing low-band-gap chromophores for dye-sensitised solar cells
KD Seo, HM Song, MJ Lee, M Pastore, C Anselmi, F De Angelis, ...
Dyes and Pigments 90 (3), 304-310, 2011
1622011
Energy levels, charge injection, charge recombination and dye regeneration dynamics for donor–acceptor π-conjugated organic dyes in mesoscopic TiO 2 sensitized solar cells
M Planells, L Pellejà, JN Clifford, M Pastore, F De Angelis, N López, ...
Energy & Environmental Science 4 (5), 1820-1829, 2011
1602011
Joint electrical, photophysical and computational studies on D-π-A dye sensitized solar cells: the impacts of dithiophene rigidification
M Xu, M Zhang, M Pastore, R Li, F De Angelis, P Wang
Chemical Science 3 (4), 976-983, 2012
1572012
Ab initio determination of ground and excited state oxidation potentials of organic chromophores for dye-sensitized solar cells
M Pastore, S Fantacci, F De Angelis
The Journal of Physical Chemistry C 114 (51), 22742-22750, 2010
1562010
Novel carbazole-phenothiazine dyads for dye-sensitized solar cells: a combined experimental and theoretical study
G Marotta, MA Reddy, SP Singh, A Islam, L Han, F De Angelis, M Pastore, ...
ACS Applied Materials & Interfaces 5 (19), 9635-9647, 2013
1132013
Computational investigation of dye–iodine interactions in organic dye-sensitized solar cells
M Pastore, E Mosconi, F De Angelis
The Journal of Physical Chemistry C 116 (9), 5965-5973, 2012
1052012
Intermolecular interactions in dye-sensitized solar cells: a computational modeling perspective
M Pastore, F De Angelis
The journal of physical chemistry letters 4 (6), 956-974, 2013
952013
NHC-based iron sensitizers for DSSCs
T Duchanois, L Liu, M Pastore, A Monari, C Cebrián, Y Trolez, M Darari, ...
Inorganics 6 (2), 63, 2018
862018
Optical properties and aggregation of phenothiazine-based dye-sensitizers for solar cells applications: a combined experimental and computational investigation
S Agrawal, M Pastore, G Marotta, MA Reddy, M Chandrasekharam, ...
The Journal of Physical Chemistry C 117 (19), 9613-9622, 2013
792013
Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations
Y Foucaud, J Lainé, LO Filippov, O Barrès, WJ Kim, IV Filippova, ...
Journal of Colloid and Interface Science 583, 692-703, 2021
752021
First-Principles Modeling of a Dye-Sensitized TiO2/IrO2 Photoanode for Water Oxidation
M Pastore, F De Angelis
Journal of the American Chemical Society 137 (17), 5798-5809, 2015
692015
Energy-level alignment in organic dye-sensitized TiO2 from GW calculations
P Umari, L Giacomazzi, F De Angelis, M Pastore, S Baroni
The Journal of Chemical Physics 139 (1), 2013
692013
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Artikelen 1–20