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Mostrati risultati da 81 a 100 di 115
Titolo Data di pubblicazione Autore(i) File
Gas adsorption on graphene doped with B, N, Al, S: a theoretical study 1-gen-2009 J., Dai; J., Yuan; Giannozzi, Paolo
Large-scale computing with Quantum ESPRESSO 1-gen-2009 Giannozzi, Paolo; C., Cavazzoni
Ab-initio molecular dynamics study of amorphous CdTeOx alloys: structural properties 1-gen-2009 E., MENENDEZ PROUPIN; Giannozzi, Paolo; J., Peralta; G., Gutierrez
Ab initio theoretical investigation of Phthalocyanine-Semiconductor hybrid systems 1-gen-2009 G., Mattioli; F., Filippone; Giannozzi, Paolo; R., Caminiti; A., AMORE BONAPASTA
Core-level shift analysis of amorphous CdTeOx materials 1-gen-2010 R., Lizárraga; Erik, Holmström; A., Amézaga; N., Bock; T., Peery; E., MENÉNDEZ PROUPIN; Giannozzi, Paolo
Quantitative local environment characterization in amorphous oxides 1-gen-2010 A., Amezaga; E., Holmstrom; R., Lizarraga; E., MENENDEZ PROUPIN; P., BARTOLO PEREZ; Giannozzi, Paolo
Density-functional perturbation theory for quasi-harmonic calculations 1-gen-2010 Baroni, Stefano; Giannozzi, Paolo; Isaev, Eyvaz
A study of Zn induced structural aggregation patterns of beta-amyloid peptides by ab-initio simulations and XAS measurements 1-gen-2012 Giannozzi, Paolo; K., Jansen; G., La Penna; V., Minicozzi; S., Morante; G. C., Rossi; F., Stellato
Zinc Oxide-Zinc Phthalocyanine Interface for Hybrid Solar Cells 1-gen-2012 G., Mattioli; C., Melis; G., Malloci; F., Filippone; P., Alippi; Giannozzi, Paolo; A., Mattoni; A., Amore Bonapasta
Electron densities and related properties from the ab-initio simulation of crystalline solids 1-gen-2012 C., Pisani; R., Dovesi; A., Erba; Giannozzi, Paolo
Hybrid Zinc Phthalocyanine/Zinc Oxide System for Photovoltaic devices: a DFT and TD-DFPT Theoretical Investigation 1-gen-2012 Mattioli, G; Filippone, F; Alippi, P; Giannozzi, Paolo; Amore Bonapasta, A.
Carbonyl group generation on single-wall carbon nanotubes with nitric acid: A theoretical description 1-gen-2013 Antônio, M. Da Silva J. r.; Hélio F., Dos Santos; Giannozzi, Paolo
Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst 1-gen-2013 Giuseppe, Mattioli; Giannozzi, Paolo; Aldo Amore, Bonapasta; Leonardo, Guidoni
The interactions of nitrogen dioxide with graphene-stabilized Rh clusters: a DFT study 1-gen-2013 Sara, Furlan; Giannozzi, Paolo
Interfacial engineering of P3HT/ZnO hybrid solar cells using phthalocyanines: A joint theoretical and experimental investigation 1-gen-2014 Mattioli, G.; Dkhil, S. B.; Saba, M. I.; Malloci, G.; Melis, C.; Alippi, P.; Filippone, F.; Giannozzi, P.; Thakur, A. K.; Gaceur, M.; Margeat, O.; Diallo, A. K.; Videlot-Ackermann, C.; Ackermann, J.; Bonapasta, A. A.; Mattoni, A.
Photocatalytic and Photovoltaic Properties of TiO2 Nanoparticles Investigated by Ab Initio Simulations 1-gen-2014 Mattioli, G.; Amore Bonapasta, A.; Bovi, D.; Giannozzi, Paolo
Positional disorder in ammonia borane at ambient conditions 1-gen-2014 Welchman, E.; Giannozzi, Paolo; Thonhauser, T.
Reproducibility in density functional theory calculations of solids 1-gen-2016 Lejaeghere, Kurt; Bihlmayer, Gustav; Björkman, Torbjörn; Blaha, Peter; Blügel, Stefan; Blum, Volker; Caliste, Damien; Castelli, Ivano E.; Clark, Stewart J.; Dal Corso, Andrea; De Gironcoli, Stefano; Deutsch, Thierry; Dewhurst, John Kay; Di Marco, Igor; Draxl, Claudia; Dułak, Marcin; Eriksson, Olle; Flores Livas, José A.; Garrity, Kevin F.; Genovese, Luigi; Giannozzi, Paolo; Giantomassi, Matteo; Goedecker, Stefan; Gonze, Xavier; Grånäs, Oscar; Gross, E. K. U.; Gulans, Andris; Gygi, François; Hamann, D. R.; Hasnip, Phil J.; Holzwarth, N. A. W.; Iuşan, Diana; Jochym, Dominik B.; Jollet, François; Jones, Daniel; Kresse, Georg; Koepernik, Klaus; Küçükbenli, Emine; Kvashnin, Yaroslav O.; Locht, Inka L. M.; Lubeck, Sven; Marsman, Martijn; Marzari, Nicola; Nitzsche, Ulrike; Nordström, Lars; Ozaki, Taisuke; Paulatto, Lorenzo; Pickard, Chris J.; Poelmans, Ward; Probert, Matt I. J.; Refson, Keith; Richter, Manuel; Rignanese, Gian Marco; Saha, Santanu; Scheffler, Matthias; Schlipf, Martin; Schwarz, Karlheinz; Sharma, Sangeeta; Tavazza, Francesca; Thunström, Patrik; Tkatchenko, Alexandre; Torrent, Marc; Vanderbilt, David; Van Setten, Michiel J.; Van Speybroeck, Veronique; Wills, John M.; Yates, Jonathan R.; Zhang, Guo Xu; Cottenier, Stefaan
Advanced capabilities for materials modelling with Quantum ESPRESSO 1-gen-2017 Giannozzi, P; Andreussi, O; Brumme, T; Bunau, O; Buongiorno Nardelli, M; Calandra, M; Car, R; Cavazzoni, C; Ceresoli, D; Cococcioni, M; Colonna, N; Carnimeo, Ivan; Dal Corso, A; De Gironcoli, S; Delugas, P; Distasio, R. A; Ferretti, A; Floris, A; Fratesi, G; Fugallo, G; Gebauer, R; Gerstmann, U; Giustino, F; Gorni, T; Jia, J; Kawamura, M; Ko, H-y; Kokalj, A; Küçükbenli, E; Lazzeri, M; Marsili, M; Marzari, N; Mauri, F; Nguyen, N. L; Nguyen, H-v; Otero-de-la-roza, A; Paulatto, L; Poncé, S; Rocca, D; Sabatini, R; Santra, B; Schlipf, M; Seitsonen, A. P; Smogunov, A; Timrov, I; Thonhauser, T; Umari, P; Vast, N; Wu, X; Baroni, S.
A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems 1-gen-2018 Romero, Joshua; Phillips, Everett; Ruetsch, Gregory; Fatica, Massimiliano; Spiga, Filippo; Giannozzi, Paolo
Mostrati risultati da 81 a 100 di 115
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