Zobrazeno 1 - 10
of 52
pro vyhledávání: '"Francesca Nunzi"'
Autor:
Francesca Nunzi, Giacomo Pannacci, Francesco Tarantelli, Leonardo Belpassi, David Cappelletti, Stefano Falcinelli, Fernando Pirani
Publikováno v:
Molecules, Vol 25, Iss 10, p 2367 (2020)
The nature, strength, range and role of the bonds in adducts of noble gas atoms with both neutral and ionic partners have been investigated by exploiting a fine-tuned integrated phenomenological–theoretical approach. The identification of the leadi
Externí odkaz:
https://doaj.org/article/074e30f296d440ba944e87d013b64e20
Publikováno v:
Molecules, Vol 25, Iss 2, p 300 (2020)
Theoretical bonding analysis is of prime importance for the deep understanding of the various chemical interactions, covalent or not. Among the various methods that have been developed in the last decades, the analysis of the Charge Displacement func
Externí odkaz:
https://doaj.org/article/d5ec2293d51b49aab453d7db058186e1
Autor:
Barbara Wilk, Feray Ünlü, Francesca Nunzi, Sanjay Mathur, Senol Öz, Taimoor Ahmad, Konrad Wojciechowski, Robert Kudrawiec, Eros Radicchi, Artur P. Herman
Publikováno v:
ACS Sustainable Chemistry & Engineering. 9:3920-3930
Within a decade, perovskite solar cells (PSCs) leaped to the forefront of photovoltaic research, rapidly moving toward the industrial phase. Despite the impressive progress in technology developmen...
Autor:
Eros Radicchi, Edoardo Mosconi, Ali Kachmar, Filippo De Angelis, Beatrice Bizzarri, Francesca Nunzi
Publikováno v:
The Journal of Physical Chemistry Letters
We employ a fine-tuned theoretical framework, combiningab initiomolecular dynamics (AIMD), density functional theory (DFT), and time-dependent (TD) DFT methods, to investigate the interactions and optical properties of the iodoplumbates within the lo
Publikováno v:
Journal of Computational Chemistry. 41:1000-1011
The complexes of helium with nearly 30 neutral molecules (M) were investigated by various techniques of bonding analysis and symmetry-adapted perturbation theory (SAPT). The main investigated function was the local electron energy density H(r), analy
Autor:
Lucas Azevedo Santos, Diego Cesario, Pascal Vermeeren, Stephanie C. C. Lubbe, Francesca Nunzi, Célia Fonseca Guerra
Publikováno v:
ChemPlusChem. 87
Autor:
Diego Cesario, Francesca Nunzi, Célia Fonseca Guerra, Stephanie C. C. van der Lubbe, Pascal Vermeeren, Lucas de Azevedo Santos
Publikováno v:
ChemPlusChem, 87(2):e202100436. Wiley-VCH Verlag
Santos, L A, Cesario, D, Vermeeren, P, Lubbe, S C C, Nunzi, F & Guerra, C F 2021, ' σ-Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen-Bonded Supramolecular Polymers ', ChemPlusChem, vol. 87, no. 2, e202100436 . https://doi.org/10.1002/cplu.202100436
ChemPlusChem, 87(2). WILEY-V C H VERLAG GMBH
Santos, L A, Cesario, D, Vermeeren, P, Lubbe, S C C, Nunzi, F & Guerra, C F 2021, ' σ-Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen-Bonded Supramolecular Polymers ', ChemPlusChem, vol. 87, no. 2, e202100436 . https://doi.org/10.1002/cplu.202100436
ChemPlusChem, 87(2). WILEY-V C H VERLAG GMBH
We have quantum chemically analyzed the cooperative effects and structural deformations of hydrogen-bonded urea, deltamide, and squaramide linear chains using dispersion-corrected density functional theory at BLYP-D3(BJ)/TZ2P level of theory. Our pur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77c61156caf76f1ea2f99adc2b3e83b1
https://research.vu.nl/en/publications/ad24660a-3117-4089-96d7-d05132323a0f
https://research.vu.nl/en/publications/ad24660a-3117-4089-96d7-d05132323a0f
Autor:
Fernando Pirani, Diego Cesario, Leonardo Belpassi, Francesca Nunzi, Enrico Ronca, Francesco Tarantelli
Publikováno v:
The Journal of Physical Chemistry A. 123:6572-6577
Helium chemistry is notoriously very impervious. It is therefore certainly no surprise that, for example, beryllium and helium atoms, in their ground state, do not bind. Full configuration-interaction calculations show that the same turns out to be t
Autor:
Alessio Gagliardi, Francesca Nunzi, Filippo De Angelis, Ajay Singh, Simona Fantacci, Eros Radicchi
Publikováno v:
The Journal of Physical Chemistry C. 123:14955-14963
Dye-sensitized solar cells (DSCs) have gained great attention in recent years due to their low-cost fabrication, flexibility and high power conversion efficiency. In a DSC, due to interfaces between the dye and the charge transport materials, the int
Autor:
Francesco Tarantelli, Fernando Pirani, Stefano Falcinelli, Diego Cesario, Francesca Nunzi, David Cappelletti, Luiz F. Roncaratti, Leonardo Belpassi
Publikováno v:
Physical Chemistry Chemical Physics, 21(14), 7330-7340. The Royal Society of Chemistry
Nunzi, F, Cesario, D, Belpassi, L, Tarantelli, F, Roncaratti, L F, Falcinelli, S, Cappelletti, D & Pirani, F 2019, ' Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, Ab initio calculations and charge displacement analysis ', Physical Chemistry Chemical Physics, vol. 21, no. 14, pp. 7330-7340 . https://doi.org/10.1039/c9cp00300b
Nunzi, F, Cesario, D, Belpassi, L, Tarantelli, F, Roncaratti, L F, Falcinelli, S, Cappelletti, D & Pirani, F 2019, ' Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, Ab initio calculations and charge displacement analysis ', Physical Chemistry Chemical Physics, vol. 21, no. 14, pp. 7330-7340 . https://doi.org/10.1039/c9cp00300b
We have carried out molecular-beam scattering experiments and high-level ab initio investigations on the potential energy surfaces of a series of noble-gas-Cl 2 adducts. This effort has permitted the construction of a simple, reliable and easily gene