Mariachiara Pastore
Université de Lorraine
H-index: 36
Europe-France
Top articles of Mariachiara Pastore
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
On the role of the exact Hartree–Fock exchange in determining the Jahn–Teller energy splitting and electronic band gap in the KBF3 (B= Sc, Ti, Fe, Co, Cr and Cu) perovskites. A … | Chemical Physics Letters | Fabien Pascale Mariachiara Pastore Klaus Doll Roberto Dovesi | 2024/2/1 |
Catalytic CO2 Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal Replacement | ChemSusChem | Federico Droghetti Agnese Amati Fabien Pascale Aurélien Crochet Mariachiara Pastore | 2024/2/22 |
Iron-Sensitized Solar Cells (FeSSCs) | Mariachiara Pastore Stefano Caramori Philippe C Gros | 2024/2/1 | |
Cover Feature: Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar‐Thermal Building Block … | ChemPhotoChem | Federico Coppola Martina Nucci Marco Marazzi Dario Rocca Mariachiara Pastore | 2023/4 |
Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar‐Thermal Building Block | ChemPhotoChem | Federico Coppola Martina Nucci Marco Marazzi Dario Rocca Mariachiara Pastore | 2023/4 |
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 | Journal of Chemical Theory and Computation | Giacomo Prampolini Amity Andersen Benjamin Poulter Munira Khalil Niranjan Govind | 2023/12/12 |
Hydration mechanisms of tungsten trioxide revealed by water adsorption isotherms and first-principles molecular dynamics simulations | The Journal of Physical Chemistry C | Yann Foucaud Azza Ben Jannet Stefano Caramori Rafael Canevesi Moncef Said | 2023/3/13 |
Integrated quantum-classical protocol for the realistic description of solvated multinuclear mixed-valence transition-metal complexes and their solvatochromic properties | Journal of Chemical Theory and Computation | Giacomo Prampolini Amity Andersen Benjamin I Poulter Munira Khalil Niranjan Govind | 2023/12/12 |
Electro-and photochemical H 2 generation by Co (ii) polypyridyl-based catalysts bearing ortho-substituted pyridines | Sustainable Energy & Fuels | Fiorella Lucarini Jennifer Fize Adina Morozan Federico Droghetti Euro Solari | 2023 |
First‐Principles Modeling of the Adsorption Mechanism of Carboxylic and Phosphonic Acids onto Pristine and Defective Delafossite CuAlO2 Surfaces | physica status solidi (b) | Mohamed Yassine Fatihi Saber Gueddida Abdellatif Hasnaoui Sébastien Lebègue Mariachiara Pastore | 2023/10 |
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 | 2023/1/1 | |
Non-Phenomenological Description of the Time-Resolved Emission in Solution with Quantum–Classical Vibronic Approaches—Application to Coumarin C153 in Methanol | Molecules | Javier Cerezo Sheng Gao Nicola Armaroli Francesca Ingrosso Giacomo Prampolini | 2023/5/5 |
Panchromatic light harvesting and record power conversion efficiency for carboxylic/cyanoacrylic Fe (ii) NHC co-sensitized FeSSCs | Chemical Science | Anil Reddy-Marri Edoardo Marchini Valentin Diez Cabanes Roberto Argazzi Mariachiara Pastore | 2023 |
Ultrafast Spectroscopy of Fe (II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions | Cristina Cebrián Mariachiara Pastore Antonio Monari Xavier Assfeld Philippe C Gros | 2022/4/5 | |
Effects of Size and Morphology on the Excited-State Properties of Nanoscale WO3 Materials from First-Principles Calculations: Implications for Optoelectronic Devices | ACS Applied Nano Materials | Valentin Diez-Cabanes Alekos Segalina Mariachiara Pastore | 2022/10/24 |
How the interplay among conformational disorder, solvation, local, and charge-transfer excitations affects the absorption spectrum and photoinduced dynamics of perylene diimide … | Journal of Chemical Theory and Computation | Alekos Segalina Daniel Aranda James A Green Vito Cristino Stefano Caramori | 2022/4/4 |
Electronic structure, optical properties, and electron dynamics in organic dye-sensitized TiO2 interfaces by local hybrid density functionals | Journal of Computational and Theoretical Nanoscience | Antonis N Andriotis Ernst Richter Sergey Lisenkov R Michael Sheetz Madhu Menon | 2012/11/1 |
First-Principles Modeling of Dye Anchoring on (001) γ-Monoclinic WO3 Surfaces: The Role of Oxygen Vacancies | The Journal of Physical Chemistry C | Azza Ben Jannet Moncef Said Michael Badawi Mariachiara Pastore | 2022/3/16 |
Tuning the optical properties of nanoconfined chromophores: a molecular understanding of environment effects | A SEMMEQ A CAROF M PASTORE G PRAMPOLINI F INGROSSO | 2022/5/30 | |
Cocrystals of nitrofurantoin: how coformers can modify its solubility and permeability across intestinal cell monolayers | Crystal Growth & Design | Alekos Segalina Barbara Pavan Valeria Ferretti Federico Spizzo Giada Botti | 2022/4/12 |
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