Works by Pastore, Mariachiara

Results: 27

Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2471-9

By:

Francés-Monerris, Antonio;
Gros, Philippe C.;
Pastore, Mariachiara;
Assfeld, Xavier;
Monari, Antonio

Publication type:

Article

A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into NaY zeolite.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2019, v. 234, n. 7/8, p. 469, doi. 10.1515/zkri-2019-0003

By:

Hessou, Etienne P.;
Jabraoui, Hicham;
Hounguè, M. T. Alice Kpota;
Mensah, Jean-Baptiste;
Pastore, Mariachiara;
Badawi, Michael

Publication type:

Article

A comparison of various approaches in internally contracted multireference configuration interaction: the carbon dimer as a test case.

Published in:

Molecular Physics, 2012, v. 110, n. 23, p. 2963, doi. 10.1080/00268976.2012.689872

By:

Angeli, Celestino;
Cimiraglia, Renzo;
Pastore, Mariachiara

Publication type:

Article

Catalytic CO2 Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal Replacement.

Published in:

ChemSusChem, 2024, v. 17, n. 4, p. 1, doi. 10.1002/cssc.202300737

By:

Droghetti, Federico;
Amati, Agnese;
Pascale, Fabien;
Crochet, Aurélien;
Pastore, Mariachiara;
Ruggi, Albert;
Natali, Mirco

Publication type:

Article

Rationalizing Photo-Triggered Hydrogen Evolution Using Polypyridine Cobalt Complexes: Substituent Effects on Hexadentate Chelating Ligands.

Published in:

ChemSusChem, 2021, v. 14, n. 8, p. 1874, doi. 10.1002/cssc.202100161

By:

Lucarini, Fiorella;
Bongni, David;
Schiel, Philippe;
Bevini, Gabriele;
Benazzi, Elisabetta;
Solari, Euro;
Fadaei-Tirani, Farzaneh;
Scopelliti, Rosario;
Marazzi, Marco;
Natali, Mirco;
Pastore, Mariachiara;
Ruggi, Albert

Publication type:

Article

Non-Phenomenological Description of the Time-Resolved Emission in Solution with Quantum–Classical Vibronic Approaches—Application to Coumarin C153 in Methanol.

Published in:

Molecules, 2023, v. 28, n. 9, p. 3910, doi. 10.3390/molecules28093910

By:

Cerezo, Javier;
Gao, Sheng;
Armaroli, Nicola;
Ingrosso, Francesca;
Prampolini, Giacomo;
Santoro, Fabrizio;
Ventura, Barbara;
Pastore, Mariachiara

Publication type:

Article

Women in the Singlet Fission World: Pearls in a Semi-Open Shell.

Published in:

Molecules, 2021, v. 26, n. 10, p. 2922, doi. 10.3390/molecules26102922

By:

Stoycheva, Joanna;
Romanova, Julia;
Tadjer, Alia;
Pastore, Mariachiara;
Escudero, Daniel

Publication type:

Article

Iron's Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex.

Published in:

Molecules, 2020, v. 25, n. 13, p. 3084, doi. 10.3390/molecules25133084

By:

Diez-Cabanes, Valentin;
Prampolini, Giacomo;
Francés-Monerris, Antonio;
Monari, Antonio;
Pastore, Mariachiara;
Marchetti, Fabio

Publication type:

Article

Cover Feature: Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar‐Thermal Building Block (ChemPhotoChem 4/2023).

Published in:

ChemPhotoChem, 2023, v. 7, n. 4, p. 1, doi. 10.1002/cptc.202300058

By:

Coppola, Federico;
Nucci, Martina;
Marazzi, Marco;
Rocca, Dario;
Pastore, Mariachiara

Publication type:

Article

Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar‐Thermal Building Block.

Published in:

ChemPhotoChem, 2023, v. 7, n. 4, p. 1, doi. 10.1002/cptc.202200214

By:

Coppola, Federico;
Nucci, Martina;
Marazzi, Marco;
Rocca, Dario;
Pastore, Mariachiara

Publication type:

Article

Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 666, doi. 10.1002/cptc.201900100

By:

Francés‐Monerris, Antonio;
Gros, Philippe C.;
Assfeld, Xavier;
Monari, Antonio;
Pastore, Mariachiara

Publication type:

Article

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

Published in:

European Journal of Organic Chemistry, 2011, v. 2011, n. 31, p. 6195, doi. 10.1002/ejoc.201100821

By:

Abbotto, Alessandro;
Leandri, Valentina;
Manfredi, Norberto;
De Angelis, Filippo;
Pastore, Mariachiara;
Yum, Jun-Ho;
Nazeeruddin, Mohammad K.;
Grätzel, Michael

Publication type:

Article

Front Cover: Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions (ChemPhysChem 7/2022).

Published in:

ChemPhysChem, 2022, v. 23, n. 7, p. 1, doi. 10.1002/cphc.202200171

By:

Cebrián, Cristina;
Pastore, Mariachiara;
Monari, Antonio;
Assfeld, Xavier;
Gros, Philippe C.;
Haacke, Stefan

Publication type:

Article

Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions.

Published in:

ChemPhysChem, 2022, v. 23, n. 7, p. 1, doi. 10.1002/cphc.202100659

By:

Cebrián, Cristina;
Pastore, Mariachiara;
Monari, Antonio;
Assfeld, Xavier;
Gros, Philippe C.;
Haacke, Stefan

Publication type:

Article

NHC-Based Iron Sensitizers for DSSCs.

Published in:

Inorganics, 2018, v. 6, n. 2, p. 63, doi. 10.3390/inorganics6020063

By:

Duchanois, Thibaut;
Liu, Li;
Pastore, Mariachiara;
Monari, Antonio;
Cebrián, Cristina;
Trolez, Yann;
Darari, Mohamed;
Magra, Kevin;
Francés-Monerris, Antonio;
Domenichini, Edoardo;
Beley, Marc;
Assfeld, Xavier;
Haacke, Stefan;
Gros, Philippe C.

Publication type:

Article

An Integrated Experimental and Theoretical Approach to the Spectroscopy of Organic-Dye-Sensitized TiO2 Heterointerfaces: Disentangling the Effects of Aggregation, Solvation, and Surface Protonation.

Published in:

ChemPhysChem, 2014, v. 15, n. 6, p. 1116, doi. 10.1002/cphc.201300923

By:

Marotta, Gabriele;
Lobello, Maria Grazia;
Anselmi, Chiara;
Barozzino Consiglio, Gabriella;
Calamante, Massimo;
Mordini, Alessandro;
Pastore, Mariachiara;
De Angelis, Filippo

Publication type:

Article

First Principle Modelling of Materials and Processes in Dye-Sensitized Photoanodes for Solar Energy and Solar Fuels.

Published in:

Computation, 2017, v. 5, n. 1, p. 5, doi. 10.3390/computation5010005

By:

Pastore, Mariachiara

Publication type:

Article

Conical intersection properties unraveled by the position spread tensor.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2377-y

By:

Segalina, Alekos;
Francés-Monerris, Antonio;
Pastore, Mariachiara;
Leininger, Thierry;
Evangelisti, Stefano;
Monari, Antonio

Publication type:

Article

Probing optical properties of thiophene derivatives for two-photon absorption.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2094-y

By:

Sengul, Ozlem;
Boydas, Esma;
Pastore, Mariachiara;
Sharmouk, Walid;
Gros, Philippe;
Catak, Saron;
Monari, Antonio

Publication type:

Article

Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1868-y

By:

Pastore, Mariachiara;
De Angelis, Filippo;
Angeli, Celestino

Publication type:

Article

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

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 35, doi. 10.1007/s00214-006-0239-5

By:

Pastore, Mariachiara;
Angeli, Celestino;
Cimiraglia, Renzo

Publication type:

Article

New perspectives in multireference perturbation theory: the n-electron valence state approach.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 743, doi. 10.1007/s00214-006-0207-0

By:

Angeli, Celestino;
Pastore, Mariachiara;
Cimiraglia, Renzo

Publication type:

Article

Electronic structure and optical properties of isolated and TiO2‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2530, doi. 10.1002/jcc.26027

By:

Daoudi, Syrine;
Semmeq, Abderrahmane;
Badawi, Michael;
Assfeld, Xavier;
Arfaoui, Youssef;
Pastore, Mariachiara

Publication type:

Article

NHC-Based Iron Sensitizers for DSSCs.

Published in:

Agriculture; Basel, 2018, v. 8, n. 5, p. 63, doi. 10.3390/inorganics6020063

By:

Duchanois, Thibaut;
Liu, Li;
Pastore, Mariachiara;
Monari, Antonio;
Cebrián, Cristina;
Trolez, Yann;
Darari, Mohamed;
Magra, Kevin;
Francés-Monerris, Antonio;
Domenichini, Edoardo;
Beley, Marc;
Assfeld, Xavier;
Haacke, Stefan;
Gros, Philippe C.

Publication type:

Article

Heptacoordinate CoII Complex: A New Architecture for Photochemical Hydrogen Production.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 28, p. 6768, doi. 10.1002/chem.201701427

By:

Lucarini, Fiorella;
Pastore, Mariachiara;
Vasylevskyi, Serhii;
Varisco, Massimo;
Solari, Euro;
Crochet, Aurelien;
Fromm, Katharina M.;
Zobi, Fabio;
Ruggi, Albert

Publication type:

Article

A Series of Iron(II)‐NHC Sensitizers with Remarkable Power Conversion Efficiency in Photoelectrochemical Cells**.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 65, p. 16260, doi. 10.1002/chem.202103178

By:

Marri, Anil Reddy;
Marchini, Edoardo;
Cabanes, Valentin Diez;
Argazzi, Roberto;
Pastore, Mariachiara;
Caramori, Stefano;
Bignozzi, Carlo Alberto;
Gros, Philippe C.

Publication type:

Article

First‐Principles Modeling of the Adsorption Mechanism of Carboxylic and Phosphonic Acids onto Pristine and Defective Delafossite CuAlO2 Surfaces.

Published in:

Physica Status Solidi (B), 2023, v. 260, n. 10, p. 1, doi. 10.1002/pssb.202200611

By:

Fatihi, Mohamed Yassine;
Gueddida, Saber;
Hasnaoui, Abdellatif;
Lebègue, Sébastien;
Pastore, Mariachiara

Publication type:

Article

Works by Pastore, Mariachiara

Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor.

A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into NaY zeolite.

A comparison of various approaches in internally contracted multireference configuration interaction: the carbon dimer as a test case.

Catalytic CO<sub>2</sub> Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal Replacement.

Rationalizing Photo-Triggered Hydrogen Evolution Using Polypyridine Cobalt Complexes: Substituent Effects on Hexadentate Chelating Ligands.

Non-Phenomenological Description of the Time-Resolved Emission in Solution with Quantum–Classical Vibronic Approaches—Application to Coumarin C153 in Methanol.

Women in the Singlet Fission World: Pearls in a Semi-Open Shell.

Iron's Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex.

Cover Feature: Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar‐Thermal Building Block (ChemPhotoChem 4/2023).

Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar‐Thermal Building Block.

Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces.

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

Front Cover: Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions (ChemPhysChem 7/2022).

Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions.

NHC-Based Iron Sensitizers for DSSCs.

An Integrated Experimental and Theoretical Approach to the Spectroscopy of Organic-Dye-Sensitized TiO<sub>2</sub> Heterointerfaces: Disentangling the Effects of Aggregation, Solvation, and Surface Protonation.

First Principle Modelling of Materials and Processes in Dye-Sensitized Photoanodes for Solar Energy and Solar Fuels.

Conical intersection properties unraveled by the position spread tensor.

Probing optical properties of thiophene derivatives for two-photon absorption.

Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory.

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

New perspectives in multireference perturbation theory: the n-electron valence state approach.

Electronic structure and optical properties of isolated and TiO<sub>2</sub>‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT.

NHC-Based Iron Sensitizers for DSSCs.

Heptacoordinate Co<sup>II</sup> Complex: A New Architecture for Photochemical Hydrogen Production.

A Series of Iron(II)‐NHC Sensitizers with Remarkable Power Conversion Efficiency in Photoelectrochemical Cells**.

First‐Principles Modeling of the Adsorption Mechanism of Carboxylic and Phosphonic Acids onto Pristine and Defective Delafossite CuAlO<sub>2</sub> Surfaces.