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Mostrati risultati da 51 a 100 di 115
Titolo Data di pubblicazione Autore(i) File
Theory of the metal-nonmagnetic Mott-Jahn-Teller insulator transition in A(4)C(60) 1-gen-2000 Capone, M; Fabrizio, M; Giannozzi, Paolo; Tosatti, E.
Microscopic structure of the substitutional Al defect in alpha quartz 1-gen-2000 Magagnini, M; Giannozzi, Paolo; Dal Corso, A.
Effects of strain and local charge on the formation of deep defects in III-V ternary alloys 1-gen-2000 Bonapasta, Aa; Giannozzi, Paolo
Density functional theory study of the structure and C-13 chemical shifts of retinylidene iminium salts 1-gen-2000 Buda, F; Giannozzi, Paolo; Mauri, F.
Phonons and related crystal properties from density-functional perturbation theory 1-gen-2001 Baroni, S; de Gironcoli, S; Dal Corso, A; Giannozzi, Paolo
Reconstruction of frozen-core all-electron orbitals from pseudo-orbitals 1-gen-2001 Hetenyi, B; De Angelis, F; Giannozzi, Paolo; Car, R.
Coverage-dependent adsorption of CH3S and (CH3S)(2) on Au(111): A density functional theory study 1-gen-2001 Vargas, Mc; Giannozzi, Paolo; Selloni, A; Scoles, G.
Defect engineering in III-V ternary alloys: effects of strain and local charge on the formation of substitutional and interstitial native defects 1-gen-2001 Bonapasta, Aa; Giannozzi, Paolo
Structure and passivation effects of mono- and dihydrogen complexes in GaAsyN(1-y) alloys. 1-gen-2002 Bonapasta A., Amore; Filippone, F; Giannozzi, Paolo; Capizzi, M; Polimeni, A.
Defect engineering in III-V ternary alloys: Effects of strain and local charge on the formation of native deep defects 1-gen-2002 Bonapasta, Aa; Giannozzi, Paolo
Subvolume A2B "Impurities and Defects in Group IV Elements, IV-IV and III-V Compounds, part B: Group IV-IV and III-V Compounds" 1-gen-2003 Giannozzi, Paolo; L., Pavesi
Oxygen adsorption on graphite and nanotubes 1-gen-2003 Giannozzi, Paolo; Car, R; Scoles, G.
Nitrogen passivation by atomic hydrogen in GaAsyN1-y and InxGa1-xAsyN1-y alloys 1-gen-2003 Bonapasta, Aa; Filippone, F; Giannozzi, Paolo
The low frequency vibrational modes of green fluorescent proteins 1-gen-2003 Tozzini, V; Bizzarri, Ar; Pellegrini, V; Nifosi, R; Giannozzi, Paolo; Iuliano, A; Cannistraro, S; Beltram, F.
Comment on: "Noncovalent functionalization of carbon nanotubes by aromatic organic molecules" [ Appl. Phys. Lett. 82, 3746 (2003) ] 1-gen-2004 Giannozzi, Paolo
Coordination and Haptotropic Rearrangement of Cr(CO)3 on (n,0) Nanotube Sidewalls: A dynamical Density Functional Study 1-gen-2004 Nunzi, F; Mercuri, F; DE ANGELIS, F; Sgamellotti, A; Re, N; Giannozzi, Paolo
First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems 1-gen-2004 Giannozzi, Paolo; F., DE ANGELIS; R., Car
Calculation of Near-Edge X-Ray Absorption Fine Structure at Finite Temperatures: Spectral Signatures of Hydrogen Bond Breaking in Liquid Water 1-gen-2004 Hetényi, B; DE ANGELIS, F; Giannozzi, Paolo; Car, R.
Structure, electronic properties and formation mechanisms of Hydrogen-Nitrogen complexes in GaP(y)N(1-y) alloys 1-gen-2004 AMORE BONAPASTA, A; Filippone, F; Giannozzi, Paolo
Density-Functional Perturbation Theory 1-gen-2005 Giannozzi, Paolo; Baroni, S.
First-Principles Molecular Dynamics 1-gen-2005 R., Car; F., DE ANGELIS; Giannozzi, Paolo; N., Marzari
Vibrational properties of DsRed model chromophores 1-gen-2005 V., Tozzini; Giannozzi, Paolo
Electron correlation effects on the hydrogen passivation of Mn(x)Ga(1-x)As dilute magnetic semiconductors 1-gen-2005 A., AMORE BONAPASTA; F., Filippone; Giannozzi, Paolo
First-principles codes for Computational Crystallography in the Quantum-ESPRESSO package 1-gen-2005 Scandolo, S; Giannozzi, Paolo; Cavazzoni, C; DE GIRONCOLI, S; Pasquarello, A; Baroni, S.
Theory of hydrogen complexes in Mn(x)Ga(1-x)As dilute magnetic semiconductors 1-gen-2006 Giannozzi, Paolo; Filippone, F; AMORE BONAPASTA, A.
Si(x)C(1-x)O(2) alloys: A possible route to stabilize carbon-based silica-like solids? 1-gen-2007 Aravindh, A; Giannozzi, Paolo
Theoretical design of coupled organic-inorganic systems 1-gen-2008 G., Mattioli; F., Filippone; Giannozzi, Paolo; R., Caminiti; A., AMORE BONAPASTA
Calculation of Phonon Dispersions on the GRID using Quantum ESPRESSO 1-gen-2009 R., DI MEO; A., DAL CORSO; Giannozzi, Paolo; S., Cozzini
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
Adsorption of pairs of NOx molecules on single-wall carbon nanotubes and formation of NO+NO3 from NO2, 1-gen-2009 J., Dai; Giannozzi, Paolo; J., Yuan
Large-scale computing with Quantum ESPRESSO 1-gen-2009 Giannozzi, Paolo; C., Cavazzoni
Gas adsorption on graphene doped with B, N, Al, S: a theoretical study 1-gen-2009 J., Dai; J., Yuan; Giannozzi, Paolo
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials 1-gen-2009 Giannozzi, Paolo; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, Gl; Cococcioni, M.; Dabo, I.; Dal Corso, A.; de Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, Ap; Smogunov, A.; Umari, P.; Wentzcovitch, Rm
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
Density-functional perturbation theory for quasi-harmonic calculations 1-gen-2010 Baroni, Stefano; Giannozzi, Paolo; Isaev, Eyvaz
Quantitative local environment characterization in amorphous oxides 1-gen-2010 A., Amezaga; E., Holmstrom; R., Lizarraga; E., MENENDEZ PROUPIN; P., BARTOLO PEREZ; Giannozzi, Paolo
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.
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
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
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.
Quantum Crystallography: Current Developments and Future Perspectives 1-gen-2018 Genoni, Alessandro; Bučinský, Lukas; Claiser, Nicolas; Contreras-García, Julia; Dittrich, Birger; Dominiak, Paulina M.; Espinosa, Enrique; Gatti, Carlo; Giannozzi, Paolo; Gillet, Jean-Michel; Jayatilaka, Dylan; Macchi, Piero; Madsen, Anders Ø.; Massa, Lou; Matta, Chérif F.; Merz, Kenneth M.; Nakashima, Philip N. H.; Ott, Holger; Ryde, Ulf; Schwarz, Karlheinz; Sierka, Marek; Grabowsky, Simon
Mostrati risultati da 51 a 100 di 115
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