Pubblicazioni

Nonlinear light absorption in many-electron systems excited by an instantaneous electric field: a non-perturbative approach

2021 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Guandalini, Alberto; Cocchi, Caterina; Pittalis, Stefano; Ruini, Alice; Andrea Rozzi, Carlo

The infrared spectra of protic ionic liquids: Performances of different computational models to predict hydrogen bonds and conformer evolution

2020 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Palumbo, O.; Cimini, A.; Trequattrini, F.; Brubach, J. -B.; Roy, P.; Paolone, A.

Unraveling the solvation geometries of the lanthanum(III) bistriflimide salt in ionic liquid/acetonitrile mixtures

2020 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Migliorati, V.; Lapi, A.; D'Angelo, P.

Time-resolved formation of excited atomic and molecular states in XUV-induced nanoplasmas in ammonia clusters

2020 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Michiels, Rupert; Laforge, Aaron; Bohlen, Matthias; Callegari, Carlo; Clark, Andrew; Coreno, Marcello; Di Fraia, Michele; Drabbels, Marcel; Finetti, Paola; Huppert, Martin; Oliver Álvarez de Lara, Verónica; Plekan, Oksana; Prince, Kevin Charles; Stranges, Stefano; Svoboda, Vit; von Conta, Aaron; Worner, Hans Jakob; Stienkemeier, Frank

The local structure of self-doped BiS2-based layered systems as a function of temperature

2020 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Pugliese, G. M.; Paris, E.; Capone, F. G.; Stramaglia, F.; Wakita, T.; Terashima, K.; Yokoya, T.; Mizokawa, T.; Mizuguchi, Y.; Saini, N. L.

Effect of the cation structure on cellulose dissolution in aqueous solutions of organic onium hydroxides

2020 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Tsurumaki, A.; Tajima, M.; Abe, M.; Sato, D.; Ohno, H.

Interplay among work function, electronic structure and stoichiometry in nanostructured VOx films

2020 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
D'Elia, Alessandro; Cepek, Cinzia; de Simone, Monica; Macis, Salvatore; Belec, Blaž; Fanetti, Mattia; Piseri, Paolo; Marcelli, Augusto; Coreno, Marcello

Structural interpretation of the energetic performances of a pure silica LTA-type zeolite

2020 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Confalonieri, Giorgia; Ryzhikov, Andrey; Arletti, Rossella; Quartieri, Simona; Vezzalini, Giovanna; Isaac, Carole; Paillaud, Jean-Louis; Nouali, Habiba; Daou, T. Jean

The canonical behavior of the entropic component of thermodynamic effective molarity. An attempt at unifying covalent and noncovalent cyclizations

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
DI STEFANO, Stefano; Mandolini, Luigi

Coupled hydroxyl and ether functionalisation in EAN derivatives: the effect of hydrogen bond donor/acceptor groups on the structural heterogeneity studied with X-Ray diffractions and fixed charge/polarizable simulations

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Ramondo, Fabio; Gontrani, Lorenzo; Campetella, Marco

The dramatic effect of N-methylimidazole on trans axial ligand binding to ferric heme: experiment and theory

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Aarabi, Mohammad; Omidyan, Reza; Soorkia, Satchin; Grégoire, Gilles; Broquier, Michel; Crestoni, Maria-Elisa; de la Lande, Aurélien; Soep, Benoît; Shafizadeh, Niloufar

Effects of temperature and pressure on the optical and vibrational properties of thermoelectric SnSe

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Efthimiopoulos, Ilias; Berg, Matthias; Bande, Annika; Puskar, Ljiljana; Ritter, Eglof; Xu, Wei; Marcelli, Augusto; Ortolani, Michele; Harms, Martin; Müller, Jan; Speziale, Sergio; Koch-Müller, Monika; Liu, Yong; Zhao, Li-Dong; Schade, Ulrich

Block copolymers as bile salt sequestrants: intriguing structures formed in a mixture of an oppositely charged amphiphilic block copolymer and bile salt

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Schillén, Karin; Galantini, Luciano; Du, Guanqun; Del Giudice, Alessandra; Alfredsson, Viveka; Carnerup, Anna M; Pavel, Nicolae V; Masci, Giancarlo; Nyström, Bo

Solvation of Zn 2+ ion in 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids: A molecular dynamics and X-ray absorption study

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Busato, M.; D'Angelo, P.; Melchior, A.

Ice crystallization observed in highly supercooled confined water

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Stefanutti, E.; Bove, L. E.; Lelong, G.; Ricci, M. A.; Soper, A. K.; Bruni, F.

Electronic structure modifications induced by increased molecular complexity: from triphenylamine to m-MTDATA

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Zhang, T.; Brumboiu, I. E.; Lanzilotto, V.; Grazioli, C.; Guarnaccio, A.; Johansson, F. O. L.; Coreno, M.; De Simone, M.; Santagata, A.; Brena, B.; Puglia, C.

Neutron spin echo monitoring of segmental-like diffusion of water confined in the cores of carbon nanotubes

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Parmentier, Alexandra; Maccarini, Marco; De Francesco, Alessio; Scaccia, Luisa; Rogati, Giovanna; Czakkel, Orsolya; De Luca, Francesco

The effect of ionic strength and phosphate ions on the construction of redox polyelectrolyte-enzyme self-assemblies

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ZAPPI, DANIELE; Coria-Oriundo, Lucy L; Piccinini, Esteban; Gramajo, Marcos; von Bilderling, Catalina; Pietrasanta, Lía I; Azzaroni, Omar; Battaglini, Fernando

Solvation structure of lanthanide(iii) bistriflimide salts in acetonitrile solution: A molecular dynamics simulation and EXAFS investigation

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Migliorati, V.; Filipponi, Alessandro; Sessa, F.; Lapi, A.; Serva, A.; D'Angelo, P.

Structural features of selected protic ionic liquids based on a super-strong base

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Triolo, Alessandro; Lo Celso, Fabrizio; Ottaviani, Carlo; Ji, Pengju; Appetecchi, Giovanni Battista; Leonelli, Francesca; Keeble, Dean S; Russina, Olga

Stabilizing lead halide perovskites with quaternary ammonium cations. The case of tetramethylammonium lead iodide

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Ciccioli, A.; Panetta, R.; Luongo, A.; Brunetti, B.; Vecchio Ciprioti, S.; Mele, M. L.; Latini, A.

Theoretical-computational modelling of the temperature dependence of the folding-unfolding thermodynamics and kinetics: the case of a trp-cage

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
D'Abramo, M.; Del Galdo, S.; Amadei, A.

Controlling ionic conductivity through transprotein electropores in human aquaporin 4: A non-equilibrium molecular-dynamics study

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Bernardi, M.; Marracino, P.; Liberti, M.; Garate, J. -A.; Burnham, C. J.; Apollonio, F.; English, N. J.

Computational acceleration of prospective dopant discovery in cuprous iodide

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Grauzinyte, M.; Botti, S.; Marques, M. A. L.; Goedecker, S.; Flores-Livas, J. A.

Peroxy self-reaction leading to the formation of furfural

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Smith, A. R.; Di Muzio, S.; Ramondo, F.; Meloni, G.

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