PASTORE, Mariachiara
PASTORE, Mariachiara
Dipartimento di Chimica (attivo dal 01/01/1900 al 30/09/2012)
A multireference perturbation theory study on the vertical electronic spectrum of thiophene
file con accesso da definire2007 Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo
A Series of Iron(II)-NHC Sensitizers with Remarkable Power Conversion Efficiency in Photoelectrochemical Cells
2021 Reddy Marri, Anil; Marchini, Edoardo; Diez Cabanes, Valentin; Argazzi, Roberto; Pastore, Mariachiara; Caramori, Stefano; Bignozzi, Carlo Alberto; Gros, Philippe C.
A theoretical study of BeN linear chains: Variational and perturbative approaches
file con accesso da definire2009 Pastore, Mariachiara; A., Monari; Angeli, Celestino; G. L., Bendazzoli; Cimiraglia, Renzo; S., Evangelisti
An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan
file con accesso da definire2006 Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo
Application of a “charge-averaged” second order Multireference Perturbation Theory strategy to the study of a model Mixed-Valence compound.
file con accesso da definire2009 Pastore, Mariachiara; W., Helal; Angeli, Celestino; S., Evangelisti; T., Leininger; Cimiraglia, Renzo
Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds?
file con accesso da definire2008 Pastore, Mariachiara; W., Helal; S., Evangelisti; T., Leininger; J. P., Malrieu; D., Maynau; Angeli, Celestino; Cimiraglia, Renzo
Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States
file con accesso da definire2014 Enrico, Ronca; Angeli, Celestino; Leonardo, Belpassi; Filippo De, Angelis; Francesco, Tarantelli; Pastore, Mariachiara
Hydration Mechanisms of Tungsten Trioxide Revealed by Water Adsorption Isotherms and First-Principles Molecular Dynamics Simulations
2023 Foucaud, Yann; Ben Jannet, Azza; Caramori, Stefano; Canevesi, Rafael; Said, Moncef; Celzard, Alain; Fierro, Vanessa; Badawi, Michael; Pastore, Mariachiara
Multireference Perturbation Theories for the accurate calculation of energy and molecular properties
2009 Pastore, Mariachiara
New perspectives in multireference perturbation theory: the n-electron valence state approach
file con accesso da definire2007 Angeli, Celestino; Pastore, Mariachiara; Cimiraglia, Renzo
The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study
file con accesso da definire2006 Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| A multireference perturbation theory study on the vertical electronic spectrum of thiophene | 2007 | Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo | file con accesso da definire |
| A Series of Iron(II)-NHC Sensitizers with Remarkable Power Conversion Efficiency in Photoelectrochemical Cells | 2021 | Reddy Marri, Anil; Marchini, Edoardo; Diez Cabanes, Valentin; Argazzi, Roberto; Pastore, Mariachi...ara; Caramori, Stefano; Bignozzi, Carlo Alberto; Gros, Philippe C. | |
| A theoretical study of BeN linear chains: Variational and perturbative approaches | 2009 | Pastore, Mariachiara; A., Monari; Angeli, Celestino; G. L., Bendazzoli; Cimiraglia, Renzo; S., Ev...angelisti | file con accesso da definire |
| An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan | 2006 | Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo | file con accesso da definire |
| Application of a “charge-averaged” second order Multireference Perturbation Theory strategy to the study of a model Mixed-Valence compound. | 2009 | Pastore, Mariachiara; W., Helal; Angeli, Celestino; S., Evangelisti; T., Leininger; Cimiraglia, R...enzo | file con accesso da definire |
| Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds? | 2008 | Pastore, Mariachiara; W., Helal; S., Evangelisti; T., Leininger; J. P., Malrieu; D., Maynau; Ange...li, Celestino; Cimiraglia, Renzo | file con accesso da definire |
| Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States | 2014 | Enrico, Ronca; Angeli, Celestino; Leonardo, Belpassi; Filippo De, Angelis; Francesco, Tarantelli;... Pastore, Mariachiara | file con accesso da definire |
| Hydration Mechanisms of Tungsten Trioxide Revealed by Water Adsorption Isotherms and First-Principles Molecular Dynamics Simulations | 2023 | Foucaud, Yann; Ben Jannet, Azza; Caramori, Stefano; Canevesi, Rafael; Said, Moncef; Celzard, Alai...n; Fierro, Vanessa; Badawi, Michael; Pastore, Mariachiara | |
| Multireference Perturbation Theories for the accurate calculation of energy and molecular properties | 2009 | Pastore, Mariachiara | |
| New perspectives in multireference perturbation theory: the n-electron valence state approach | 2007 | Angeli, Celestino; Pastore, Mariachiara; Cimiraglia, Renzo | file con accesso da definire |
| The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study | 2006 | Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo | file con accesso da definire |