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Mostrati risultati da 1 a 20 di 54
Titolo Tipologia Data di pubblicazione Autore(i) File
All-Atom Molecular Dynamics Simulations of Poly(2,6-dimethyl-1,4-phenylene) Oxide: Validation of OPLS-AA Force Field for Conformational Behaviour in Vacuum and in Carbon Tetrachloride 1.1 Articolo in rivista 2023 Venezia, E.; Auriemma, F.; Odda Ruiz de, Ballestreros; Gaetano, Guerra.; Milano, G.; Correa, A.
Collective dynamics of molecular rotors in periodic mesoporous organosilica: a combined solid-state 2H-NMR and molecular dynamics simulation study 1.1 Articolo in rivista 2022 De Nicola, A.; Correa, A.; Bracco, S.; Perego, J.; Sozzani, P.; Comotti, A.; Milano, G.
Weak Interactions between Poly(ether imide) and Carbon Dioxide: A Multiscale Investigation Combining Experiments, Theory, and Simulations 1.1 Articolo in rivista 2022 Scherillo, G.; Mensitieri, G.; Baldanza, A.; Loianno, V.; Musto, P.; Pannico, M.; Correa, A.; De Nicola, A.; Milano, G.
A molecular interpretation of the dynamics of diffusive mass transport of water within a glassy polyetherimide 1.1 Articolo in rivista 2021 Correa, A.; De Nicola, A.; Scherillo, G.; Loianno, V.; Mallamace, D.; Mallamace, F.; Ito, H.; Musto, P.; Mensitieri, G.
Bidimensional H-Bond Network Promotes Structural Order and Electron Transport in BPyMPMs Molecular Semiconductor 1.1 Articolo in rivista 2021 De Nicola, A.; Correa, A.; Giunchi, A.; Muccioli, L.; D'Avino, G.; Kido, J.; Milano, G.
Bidimensional H-Bond Network Promotes Structural Order and Electron Transport in BPyMPMs Molecular Semiconductor 1.1 Articolo in rivista 2021 De Nicola, A.; Correa, A.; Giunchi, A.; Muccioli, L.; D'Avino, G.; Kido, J.; Milano, G.
Separating Electronic from Steric Effects in Ethene/α-Olefin Copolymerization: A Case Study on Octahedral [ONNO] Zr-Catalysts 1.1 Articolo in rivista 2019 Zaccaria, Francesco; Cipullo, Roberta; Correa, Andrea; Budzelaar, P. H. M.; Busico, Vincenzo; Ehm, Christian
MgCl2-Supported Ziegler-Natta Catalysts: A DFT-D ‘Flexible-Cluster’ Approach. Internal Donor Adducts 1.1 Articolo in rivista 2018 Breuza, Emanuele; Antinucci, Giuseppe; Budzelaar, Peter H. M.; Busico, Vincenzo; Correa, Andrea; Ehm, Christian; Budzelaar, Petrus Henricus Maria
Atomistic Model of Realistic Crystalline Mesoporous Organosilica Materials Including Nanochannels 1.1 Articolo in rivista 2018 De Nicola, Antonio; Correa, Andrea; Comotti, Angiolina; Sozzani, Piero; Milano, Giuseppe
MgCl2 -supported Ziegler-Natta catalysts: A DFT-D ‘flexible-cluster’ approach. TiCl4 and probe donor adducts 1.1 Articolo in rivista 2018 Breuza, Emanuele; Antinucci, Giuseppe; Budzelaar, Peter H. M; Busico, Vincenzo; Correa, Andrea; Ehm, Christian; Budzelaar, Petrus Henricus Maria
On the calculation of the potential of mean force between atomistic nanoparticles 1.1 Articolo in rivista 2018 Munaò, Gianmarco; Correa, Andrea; Pizzirusso, Antonio; Milano, Giuseppe
Structural Characterization of Electron Donors in Ziegler–Natta Catalysts 1.1 Articolo in rivista 2018 Blaakmeer, E. S. Merijn; Antinucci, Giuseppe; Correa, Andrea; Busico, Vincenzo; van Eck, Ernst R. H.; Kentgens, Arno P. M.
Internal Donors in Ziegler-Natta Systems: Is Reduction by AlR3 a Requirement for Donor Clean-Up? 1.1 Articolo in rivista 2018 Zaccaria, Francesco; Vittoria, Antonio; Correa, Andrea; Ehm, Christian; Budzelaar, Peter H. M.; Busico, Vincenzo; Cipullo, Roberta; Budzelaar, Petrus Henricus Maria
Mechanistic insights into formic acid dehydrogenation promoted by Cu-amino based systems 1.1 Articolo in rivista 2017 Correa, Andrea; Cascella, Michele; Scotti, Nicola; Zaccheria, Federica; Ravasio, Nicoletta; Psaro, Rinaldo
Local Structure and Dynamics of Water Absorbed in Poly(ether imide): A Hydrogen Bonding Anatomy 1.1 Articolo in rivista 2017 de Nicola, Antonio; Correa, Andrea; Milano, Giuseppe; La Manna, Pietro; Musto, Pellegrino; Mensitieri, Giuseppe; Scherillo, Giuseppe
Biomembrane solubilization mechanism by Triton X-100: a computational study of the three stage model 1.1 Articolo in rivista 2017 Pizzirusso, Antonio; De Nicola, Antonio; Sevink, G. J. Agur; Correa, Andrea; Cascella, Michele; Kawakatsu, Toshihiro; Rocco, Mattia; Zhao, Ying; Celino, Massimo; Milano, Giuseppe
Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations 2.1 Contributo in volume (Capitolo o Saggio) 2014 Poater, A.; Correa, A.; Pump, E.; Cavallo, L.
A united event grand canonical Monte Carlo study of partially doped polyaniline 1.1 Articolo in rivista 2013 Byshkin, M. S.; Correa, A.; Buonocore, F.; Di Matteo, A.; Milano, G.
How well can DFT reproduce key interactions in Ziegler-Natta systems? 1.1 Articolo in rivista 2013 Correa, Andrea; Bahri-Laleh, Naeimeh; Cavallo, Luigi
Theoretical investigation of active sites at the corners of Mgcl 2 crystallites in supported ziegler-natta catalysts 1.1 Articolo in rivista 2012 Correa, Andrea; Credendino, Raffaele; Pater, Jochem T. M.; Morini, Giampiero; Cavallo, Luigi
Mostrati risultati da 1 a 20 di 54
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