Livrables
Release of a multiscale protocol to simulate the colour optical properties of complex anthocyanins in solution.
Release of a turn-key solution to automatically transform crystallographic database structuresRelease of a turn-key solution to automatically transform crystallographic database structures into a first-principles relaxation and MD simulation, with automatic storage and analysis of the data, for the optimal design of Li-ion conductors.
Release of a computational protocol for tribochemistryRelease of a computational protocol to simulate tribochemical properties based on first-principles approaches.
First report on IAB operation and KPIFirst report on the operation of the International Advisory Board and the Industrial Advisory Group, and on Key Performance Indicators.
Second report on IAB operationSecond report on the operation of the International Advisory Board and the Industrial Advisory Group.
Release of a computational protocol for molten salts propertiesRelease of a computational protocol to simulate the thermal properties of molten salts containing dispersed nanoparticles.
First report on setup of CoE governing bodies, infrastructure, KPI defs, IPR implementationFirst report on the composition of CoE governing bodies, the infrastructure and service provisioning, the definition of Key Performance Indicators, and the implementation policy concerning Intellectual Property.
First report on training courses/workshopsReport (months 1-18) on the education and training activities, including data on users participation and involvement.
Second report on CoE infrastructure and serviceSecond report on the operation of MaX infrastructure and service provisioning, and on Key Performance Indicators.
Repository advertisement and dissemination of resultsAdvertisement of the open web repository released under D3.5 and dissemination of its stored data and results in conferences, tutorials, workshops.
Definition of a software-development planDefinition of a software-development plan, addressing the organisation of the new features foreseen in the MAX work-plan into three groups, to be implemented in the three major releases (R1, R2, R3).
Updated data management planUpdate on the MaX policy and guidelines about storing and safeguarding data produced by the MaX suite of codes.
Final Report on specific community needs and challengesFinal Report on the needs and challenges of the users from the materials science community, including validation of the protocols defined through the Pilot Cases.
Draft business plan: preliminary exploitation strategy and market reportUpdated draft of the business plan, including preliminary exploitation strategy and market report.
Development of the Education and Training Programme and publication on the webpageStructured plan of the MaX offer on education and training services, aimed at bridging the gap between HPC development and computational materials science.
Second report on dissemination and final MaX workshopReport on MaX dissemination activities for months 19-36, and on the final MaX workshop and Conference.
Identification of problems and strategies in material science towards exascaleReport on common problems and strategies towards exascale in the domain of materials science simulations, as based on the MaX suite of codes.
Webpage with education resources from MaXDevelopment of a specific section of the CoE portal dedicated to Education and Training, allowing users access to the available offer and learning materials.
Setup of the CoE services, including a dedicated space in the CoE portalReport on the setup of the services that the CoE will offer to its users, grouped and accessible through a CoE portal, ranging from software basic support to materials science consulting and software custom development.
Business plan assessment and revisionUpdated business plan, including exploitation strategy and market report.
First report on disseminationReport on dissemination activities for months 1 to 18, and on the first MaX workshop.
Second report on training courses/workshopsReport (months 19-36) on the education and training activities, including data on users participation and involvement.
First Report on specific community needs and challengesFirst Report on the needs and challenges of the users from the materials science community, as seen from the dedicated observatory setup by WP2.
Report on the industrial outreach activities and CoE services, months 16-30Report about the service and industrial outreach activities organized by MaX, including data on the access of users to the services and the attendance to outreach activities, for months 16-36.
Release of a documented protocol for data sharingDefine and release a standardised format and protocol for sharing data and workflows, that is documented and can be implemented also in other simulation platforms beside AiiDA.
Report on the industrial outreach activities and CoE services, months 1-15Mid-term report about the service and industrial outreach activities organized by MaX, including data on the access of users to the services and the attendance to outreach activities.
Socket-interfaced “universal force engine” demonstration of PALENQUE.
Implementation of new paradigms and common strategies: Proof of conceptProof of concept implementation of new scaling paradigms and common strategies towards exascaling in the material science codes selected by MaX.
Generalised properties interface, and library interface to PALENQUE, packaged and released.
First release (R1) of MaX codesFirst MaX release of the four flagship codes, including implementations/features from group R1
Material science at exascale: software implementationaterial science at exascale: impExtended implementation of programming models, libraries, best practises in data management and energy efficiency which are key for MaX materials science codes in order to reach the exascale.
Second release (R2) of MaX codesSecond MaX release of the four flagship codes, including implementations/features from group R2.
Development of the AiiDA plugins for the flagship codesDevelopment of the AiiDA plugins for the four MaX flagship codes, in order to enable the AiiDA software to handle calculations based on the MaX suite of codes.
Third and final release (R3) of MaX codesThird and final MaX release of the four flagship codes, including implementations/features from group R3.
Public release of a web repository containing data, AiiDA workflows, turn-key solutions and protocols as generated and designed by MaX activities.
Project website and graphical identity materialSetup of the main website and portal of the Max CoE. Identity and advertisment material ready (short and long descriptions of the CoE, presentation slides, etc).
Setup of a second CoE website dedicated to industrial usersDevelopment of a secondary, customer-oriented, website, designed specifically for reaching the target end-users. The site will link to the main website whenever possible, but also host a set of more industry and marketing-oriented materials.
Plan for the storage, and safeguarde for future reference, of the data produced from simulations. Guidelines about the files to preserve for each of the MaX codes.
Publications
Auteurs:
P Giannozzi, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, C Cavazzoni, D Ceresoli, M Cococcioni, N Colonna, I Carnimeo, A Dal Corso, S de Gironcoli, P Delugas, R A DiStasio, A Ferretti, A Floris, G Fratesi, G Fugallo, R Gebauer, U Gerstmann, F Giustino, T Gorni, J Jia, M Kawamura, H-Y Ko, A Kokalj, E Küçükbenli, M Lazzeri, M Marsili, N Marzari, F Mauri, N L Nguyen,
Publié dans:
Journal of Physics: Condensed Matter, Numéro 29/46, 2017, Page(s) 465901, ISSN 0953-8984
Éditeur:
Institute of Physics Publishing
DOI:
10.1088/1361-648X/aa8f79
Auteurs:
P. Gargiani, R. Cuadrado, H. B. Vasili, M. Pruneda, M. Valvidares
Publié dans:
Nature Communications, Numéro 8/1, 2017, ISSN 2041-1723
Éditeur:
Nature Publishing Group
DOI:
10.1038/s41467-017-00825-9
Auteurs:
Stephan Mohr, William Dawson, Michael Wagner, Damien Caliste, Takahito Nakajima, Luigi Genovese
Publié dans:
Journal of Chemical Theory and Computation, Numéro 13/10, 2017, Page(s) 4684-4698, ISSN 1549-9618
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jctc.7b00348
Auteurs:
Daniele Varsano, Sandro Sorella, Davide Sangalli, Matteo Barborini, Stefano Corni, Elisa Molinari, Massimo Rontani
Publié dans:
Nature Communications, Numéro 8/1, 2017, ISSN 2041-1723
Éditeur:
Nature Publishing Group
DOI:
10.1038/s41467-017-01660-8
Auteurs:
Stephan Mohr, Michel Masella, Laura E. Ratcliff, Luigi Genovese
Publié dans:
Journal of Chemical Theory and Computation, Numéro 13/9, 2017, Page(s) 4079-4088, ISSN 1549-9618
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jctc.7b00291
Auteurs:
Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius Gražulis, Giovanni Pizzi
Publié dans:
Journal of Cheminformatics, Numéro 9/1, 2017, ISSN 1758-2946
Éditeur:
Chemistry Central
DOI:
10.1186/s13321-017-0242-y
Auteurs:
Runmin Zhang, Luca Bursi, Joel D. Cox, Yao Cui, Caroline M. Krauter, Alessandro Alabastri, Alejandro Manjavacas, Arrigo Calzolari, Stefano Corni, Elisa Molinari, Emily A. Carter, F. Javier García de Abajo, Hui Zhang, Peter Nordlander
Publié dans:
ACS Nano, Numéro 11/7, 2017, Page(s) 7321-7335, ISSN 1936-0851
Éditeur:
American Chemical Society
DOI:
10.1021/acsnano.7b03421
Auteurs:
T. Rangel, A. Ferretti, V. Olevano, G.-M. Rignanese
Publié dans:
Physical Review B, Numéro 95/11, 2017, ISSN 2469-9950
Éditeur:
American Physical Society
DOI:
10.1103/PhysRevB.95.115137
Auteurs:
Loris Ercole, Aris Marcolongo, Stefano Baroni
Publié dans:
Scientific Reports, Numéro 7/1, 2017, ISSN 2045-2322
Éditeur:
Nature Publishing Group
DOI:
10.1038/s41598-017-15843-2
Auteurs:
Małgorzata Wierzbowska, Juan José Meléndez, Daniele Varsano
Publié dans:
Computational Materials Science, Numéro 142, 2018, Page(s) 361-371, ISSN 0927-0256
Éditeur:
Elsevier BV
DOI:
10.1016/j.commatsci.2017.10.039
Auteurs:
Perfetto, E.; Sangalli, D.; Marini, A.; Stefanucci, G.
Publié dans:
Journal of Physical Chemistry Letters, Numéro 2, 2018, ISSN 1948-7185
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jpclett.8b00025
Auteurs:
Hsiao-Yi Chen, Maurizia Palummo, Davide Sangalli, Marco Bernardi
Publié dans:
Nano Letters, 2018, ISSN 1530-6984
Éditeur:
American Chemical Society
DOI:
10.1021/acs.nanolett.8b01114
Auteurs:
Andrea Urru, Andrea Dal Corso
Publié dans:
Surface Science, Numéro 671, 2018, Page(s) 17-26, ISSN 0039-6028
Éditeur:
Elsevier BV
DOI:
10.1016/j.susc.2018.01.006
Auteurs:
Michael C. Chong, Nasima Afshar-Imani, Fabrice Scheurer, Claudia Cardoso, Andrea Ferretti, Deborah Prezzi, Guillaume Schull
Publié dans:
Nano Letters, Numéro 18/1, 2017, Page(s) 175-181, ISSN 1530-6984
Éditeur:
American Chemical Society
DOI:
10.1021/acs.nanolett.7b03797
Auteurs:
Mauro Palumbo, Andrea Dal Corso
Publié dans:
physica status solidi (b), Numéro 254/9, 2017, ISSN 0370-1972
Éditeur:
John Wiley & Sons Ltd.
DOI:
10.1002/pssb.201700101
Auteurs:
Yu, Victor Wen-zhe; Corsetti, Fabiano; García, Alberto; Huhn, William P.; Jacquelin, Mathias; Jia, Weile; Lange, Björn; Lin, Lin; Lu, Jianfeng; Mi, Wenhui; Seifitokaldani, Ali; Vázquez-Mayagoitia, Álvaro; Yang, Chao; Yang, Haizhao; Blum, Volker
Publié dans:
Computer Physics Communications, Numéro 11, 2018, ISSN 0010-4655
Éditeur:
Elsevier BV
DOI:
10.1016/j.cpc.2017.09.007
Auteurs:
Davide Sangalli, J. A. Berger, Claudio Attaccalite, Myrta Grüning, Pina Romaniello
Publié dans:
Physical Review B, Numéro 95/15, 2017, ISSN 0370-1972
Éditeur:
John Wiley & Sons Ltd.
DOI:
10.1103/PhysRevB.95.155203
Auteurs:
Alberto García, Matthieu J. Verstraete, Yann Pouillon, Javier Junquera
Publié dans:
Computer Physics Communications, Numéro 227, 2018, Page(s) 51-71, ISSN 0010-4655
Éditeur:
Elsevier BV
DOI:
10.1016/j.cpc.2018.02.011
Auteurs:
Emil Viñas Boström, Anders Mikkelsen, Claudio Verdozzi, Enrico Perfetto, Gianluca Stefanucci
Publié dans:
Nano Letters, Numéro 18/2, 2018, Page(s) 785-792, ISSN 1530-6984
Éditeur:
American Chemical Society
DOI:
10.1021/acs.nanolett.7b03995
Auteurs:
Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti, Nicola Marzari
Publié dans:
Physical Review X, Numéro 8/2, 2018, ISSN 2160-3308
Éditeur:
American Physical Society
DOI:
10.1103/PhysRevX.8.021051
Auteurs:
Stephan Mohr, Marc Eixarch, Maximilian Amsler, Mervi J. Mantsinen, Luigi Genovese
Publié dans:
Nuclear Materials and Energy, 2018, ISSN 2352-1791
Éditeur:
Elsevier Limited
DOI:
10.1016/j.nme.2018.01.002
Auteurs:
Pedro Miguel M. C. de Melo, Andrea Marini
Publié dans:
EPL (Europhysics Letters), Numéro 116/4, 2016, Page(s) 43001, ISSN 0295-5075
Éditeur:
EDP Sciences
DOI:
10.1209/0295-5075/116/43001
Auteurs:
Alejandro Molina-Sánchez, Davide Sangalli, Ludger Wirtz, Andrea Marini
Publié dans:
Nano Letters, Numéro 17/8, 2017, Page(s) 4549-4555, ISSN 1530-6984
Éditeur:
American Chemical Society
DOI:
10.1021/acs.nanolett.7b00175
Auteurs:
Veronika Obersteiner, Georg Huhs, Nick Papior, Egbert Zojer
Publié dans:
Nano Letters, Numéro 17/12, 2017, Page(s) 7350-7357, ISSN 1530-6984
Éditeur:
American Chemical Society
DOI:
10.1021/acs.nanolett.7b03066
Auteurs:
Davide Sangalli, Enrico Perfetto, Gianluca Stefanucci, Andrea Marini
Publié dans:
The European Physical Journal B, Numéro 91/8, 2018, ISSN 1434-6028
Éditeur:
Springer Verlag
DOI:
10.1140/epjb/e2018-90126-5
Auteurs:
Stefano Pittalis, Daniele Varsano, Alain Delgado, Carlo Andrea Rozzi
Publié dans:
The European Physical Journal B, Numéro 91/8, 2018, ISSN 1434-6028
Éditeur:
Springer Verlag
DOI:
10.1140/epjb/e2018-90143-4
Auteurs:
Kenan Song, David Soriano, Aron W. Cummings, Roberto Robles, Pablo Ordejón, Stephan Roche
Publié dans:
Nano Letters, Numéro 18/3, 2018, Page(s) 2033-2039, ISSN 1530-6984
Éditeur:
American Chemical Society
DOI:
10.1021/acs.nanolett.7b05482
Auteurs:
Ivan Marri, Elena Degoli, Stefano Ossicini
Publié dans:
Progress in Surface Science, Numéro 92/4, 2017, Page(s) 375-408, ISSN 0079-6816
Éditeur:
Pergamon Press Ltd.
DOI:
10.1016/j.progsurf.2017.07.003
Auteurs:
Ivan Marri, Elena Degoli, Stefano Ossicini
Publié dans:
physica status solidi (a), Numéro 215/3, 2018, Page(s) 1700414, ISSN 1862-6300
Éditeur:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/pssa.201700414
Auteurs:
Alberto Quintana, Jin Zhang, Eloy Isarain-Chávez, Enric Menéndez, Ramón Cuadrado, Roberto Robles, Maria Dolors Baró, Miguel Guerrero, Salvador Pané, Bradley J. Nelson, Carlos Maria Müller, Pablo Ordejón, Josep Nogués, Eva Pellicer, Jordi Sort
Publié dans:
Advanced Functional Materials, Numéro 27/32, 2017, Page(s) 1701904, ISSN 1616-301X
Éditeur:
John Wiley & Sons Ltd.
DOI:
10.1002/adfm.201701904
Auteurs:
Antimo Marrazzo, Marco Gibertini, Davide Campi, Nicolas Mounet, Nicola Marzari
Publié dans:
Physical Review Letters, Numéro 120/11, 2018, ISSN 0031-9007
Éditeur:
American Physical Society
DOI:
10.1103/PhysRevLett.120.117701
Auteurs:
Alessandro Genoni, Lukas Bučinský, Nicolas Claiser, Julia Contreras-García, Birger Dittrich, Paulina M. Dominiak, Enrique Espinosa, Carlo Gatti, Paolo Giannozzi, Jean-Michel Gillet, Dylan Jayatilaka, Piero Macchi, Anders Ø. Madsen, Lou Massa, Chérif F. Matta, Kenneth M. Merz, Philip N. H. Nakashima, Holger Ott, Ulf Ryde, Karlheinz Schwarz, Marek Sierka, Simon Grabowsky
Publié dans:
Chemistry - A European Journal, Numéro 24/43, 2018, Page(s) 10881-10905, ISSN 0947-6539
Éditeur:
John Wiley & Sons Ltd.
DOI:
10.1002/chem.201705952
Auteurs:
Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano Eligio Castelli, Andrea Cepellotti, Giovanni Pizzi, Nicola Marzari
Publié dans:
Nature Nanotechnology, Numéro 13/3, 2018, Page(s) 246-252, ISSN 1748-3387
Éditeur:
Nature Publishing Group
DOI:
10.1038/s41565-017-0035-5
Auteurs:
Giulia Avvisati, Claudia Cardoso, Daniele Varsano, Andrea Ferretti, Pierluigi Gargiani, Maria Grazia Betti
Publié dans:
Nano Letters, Numéro 18/4, 2018, Page(s) 2268-2273, ISSN 1530-6984
Éditeur:
American Chemical Society
DOI:
10.1021/acs.nanolett.7b04836
Auteurs:
Daniele Varsano, Giacomo Giorgi, Koichi Yamashita, Maurizia Palummo
Publié dans:
The Journal of Physical Chemistry Letters, Numéro 8/16, 2017, Page(s) 3867-3873, ISSN 1948-7185
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jpclett.7b01717
Auteurs:
Giulia Avvisati, Simone Lisi, Pierluigi Gargiani, Ada Della Pia, Oreste De Luca, Daniela Pacilé, Claudia Cardoso, Daniele Varsano, Deborah Prezzi, Andrea Ferretti, Maria Grazia Betti
Publié dans:
The Journal of Physical Chemistry C, Numéro 121/3, 2017, Page(s) 1639-1647, ISSN 1932-7447
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jpcc.6b09875
Auteurs:
Emanuele Coccia, Daniele Varsano, Leonardo Guidoni
Publié dans:
Journal of Chemical Theory and Computation, Numéro 13/9, 2017, Page(s) 4357-4367, ISSN 1549-9618
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jctc.7b00505
Auteurs:
Giuseppe Sansone, Andrea Ferretti, Lorenzo Maschio
Publié dans:
The Journal of Chemical Physics, Numéro 147/11, 2017, Page(s) 114101, ISSN 0021-9606
Éditeur:
American Institute of Physics
DOI:
10.1063/1.4986398
Auteurs:
Richard Denk, Alberto Lodi-Rizzini, Shudong Wang, Michael Hohage, Peter Zeppenfeld, Jinming Cai, Roman Fasel, Pascal Ruffieux, Reinhard Franz Josef Berger, Zongping Chen, Akimitsu Narita, Xinliang Feng, Klaus Müllen, Roberto Biagi, Valentina De Renzi, Deborah Prezzi, Alice Ruini, Andrea Ferretti
Publié dans:
Nanoscale, Numéro 9/46, 2017, Page(s) 18326-18333, ISSN 2040-3364
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/C7NR06175G
Auteurs:
Frédéric Bonell, Marc G. Cuxart, Kenan Song, Roberto Robles, Pablo Ordejón, Stephan Roche, Aitor Mugarza, Sergio O. Valenzuela
Publié dans:
Crystal Growth & Design, Numéro 17/9, 2017, Page(s) 4655-4660, ISSN 1528-7483
Éditeur:
American Chemical Society
DOI:
10.1021/acs.cgd.7b00525
Auteurs:
Sergio Illera, Miguel Pruneda, Luciano Colombo, Pablo Ordejón
Publié dans:
Physical Review Materials, Numéro 1/4, 2017, ISSN 2475-9953
Éditeur:
APS
DOI:
10.1103/PhysRevMaterials.1.044006
Auteurs:
M. R. Rodríguez-Laguna, A. Castro-Alvarez, M. Sledzinska, J. Maire, F. Costanzo, B. Ensing, M. Pruneda, P. Ordejón, C. M. Sotomayor Torres, P. Gómez-Romero, E. Chávez-Ángel
Publié dans:
Nanoscale, Numéro 10/32, 2018, Page(s) 15402-15409, ISSN 2040-3364
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/C8NR02762E
Auteurs:
Bogdan Guster, Enric Canadell, Miguel Pruneda, Pablo Ordejón
Publié dans:
2D Materials, Numéro 5/2, 2018, Page(s) 025024, ISSN 2053-1583
Éditeur:
IOP
DOI:
10.1088/2053-1583/aab568
Auteurs:
Mauro Brotons-Gisbert, Alfredo Segura, Roberto Robles, Enric Canadell, Pablo Ordejón, Juan F. Sánchez-Royo
Publié dans:
Physical Review Materials, Numéro 2/5, 2018, ISSN 2475-9953
Éditeur:
APS
DOI:
10.1103/PhysRevMaterials.2.054602
Auteurs:
F. Covito, E. Perfetto, A. Rubio, G. Stefanucci
Publié dans:
Physical Review A, Numéro 97/6, 2018, ISSN 2469-9926
Éditeur:
APS
DOI:
10.1103/PhysRevA.97.061401
Auteurs:
Gustavo T. Feliciano, Carlos Sanz-Navarro, Mauricio Domingues Coutinho-Neto, Pablo Ordejón, Ralph H. Scheicher, Alexandre Reily Rocha
Publié dans:
The Journal of Physical Chemistry B, Numéro 122/2, 2017, Page(s) 485-492, ISSN 1520-6106
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jpcb.7b03475
Auteurs:
Salvio Suárez-García, Nayarassery N. Adarsh, Gábor Molnár, Azzedine Bousseksou, Yann Garcia, Marinela M. Dîrtu, Javier Saiz-Poseu, Roberto Robles, Pablo Ordejón, Daniel Ruiz-Molina
Publié dans:
ACS Applied Nano Materials, Numéro 1/6, 2018, Page(s) 2662-2668, ISSN 2574-0970
Éditeur:
ACS
DOI:
10.1021/acsanm.8b00341
Auteurs:
M. Hopjan, G. Stefanucci, E. Perfetto, C. Verdozzi
Publié dans:
Physical Review B, Numéro 98/4, 2018, ISSN 2469-9950
Éditeur:
APS
DOI:
10.1103/PhysRevB.98.041405
Auteurs:
Matteo Bertocchi Michele Amato Ivan Marri Stefano Ossicini
Publié dans:
Physica Status Solidi C, 2017, ISSN 1862-6300
Éditeur:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/pssc.201700193
Auteurs:
Ivan Marri Marco Govoni Stefano Ossicini
Publié dans:
Physica Status solidi C, 2017, ISSN 1862-6351
Éditeur:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/pssc.201700198
Auteurs:
Ying, Z.-J., Brosco, V., Lopez, G.M., Varsano, D., Gori-Giorgi, P., Lorenzana, J.
Publié dans:
Physical Review B - Condensed Matter and Materials Physics, Numéro 94, 2016, Page(s) 075154, ISSN 1098-0121
Éditeur:
American Physical Society
DOI:
10.1103/PhysRevB.94.075154
Auteurs:
Attaccalite, C.; D. Sangalli; Gruning, M.
Publié dans:
Physical Review B - Condensed Matter and Materials Physics, Numéro 94, 2016, Page(s) 75154, ISSN 1098-0121
Éditeur:
American Physical Society
DOI:
10.1103/PhysRevB.94.035149
Auteurs:
Adam Gali, Tamás Demján, Márton Vörös, Gergő Thiering, Elena Cannuccia, Andrea Marini
Publié dans:
Nature Communications, Numéro 7, 2016, Page(s) 11327, ISSN 2041-1723
Éditeur:
Nature Publishing Group
DOI:
10.1038/ncomms11327
Auteurs:
A. Della Pia, G. Avvisati, O. Ourdjini, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, C. Mariani, M.G. Betti
Publié dans:
Journal of Physical Chemistry C, Numéro 120, 2016, Page(s) 7323-7331, ISSN 1932-7447
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jpcc.5b11884
Auteurs:
Nguyen, N.L., Borghi, G., Ferretti, A., Marzari, N.
Publié dans:
Journal of Chemical Theory and Computation, Numéro 12, 2016, Page(s) 3948-3958, ISSN 1549-9618
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jctc.6b00145
Auteurs:
M. Rosa, M. Micciarelli, A. Laio, S. Baroni
Publié dans:
Journal of Chemical Theory and Computation, Numéro 12, 2016, Page(s) 4385-4389, ISSN 1549-9618
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jctc.6b00470
Auteurs:
Timrov, I., Micciarelli, M., Rosa, M., Calzolari, A., Baroni, S.
Publié dans:
Journal of Chemical Theory and Computation, Numéro 12, 2016, Page(s) 4423-4429, ISSN 1549-9618
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jctc.6b00417
Auteurs:
Villegas, C.E.P., Rocha, A.R., Marini, A.
Publié dans:
Nano Letters, Numéro 16, 2016, Page(s) 5095-5101, ISSN 1530-6984
Éditeur:
American Chemical Society
DOI:
10.1021/acs.nanolett.6b02035
Auteurs:
D. Sangalli, S. Dal Conte, C. Manzoni, G. Cerullo, A. Marini
Publié dans:
Physical Review B - Condensed Matter and Materials Physics, Numéro 94, 2016, Page(s) 195205, ISSN 1098-0121
Éditeur:
American Physical Society
DOI:
10.1103/PhysRevB.93.195205
Auteurs:
Molina-Sánchez, A., Palummo, M., Marini, A., Wirtz, L.
Publié dans:
Physical Review B - Condensed Matter and Materials Physics, Numéro 93, 2016, Page(s) 155435, ISSN 1098-0121
Éditeur:
American Physical Society
DOI:
10.1103/PhysRevB.93.155435
Auteurs:
De Melo, P.M.M.C., Marini, A.
Publié dans:
Physical Review B - Condensed Matter and Materials Physics, Numéro 93, 2016, Page(s) 155102, ISSN 1098-0121
Éditeur:
American Physical Society
DOI:
10.1103/PhysRevB.93.155102
Auteurs:
E. E. A. Pogna, M. Marsili, D. De Fazio, S. Dal Conte, C. Manzoni, D. Sangalli, D. Yoon, A. Lombardo, A. C. Ferrari, A. Marini, G. Cerullo, D. Prezzi
Publié dans:
ACS Nano, Numéro 10, 2016, Page(s) 1182-1188, ISSN 1936-0851
Éditeur:
American Chemical Society
DOI:
10.1021/acsnano.5b06488
Auteurs:
Perfetto, E., Sangalli, D., Marini, A., Stefanucci, G.
Publié dans:
Physical Review B - Condensed Matter and Materials Physics, Numéro 92, 2015, Page(s) 205304, ISSN 1098-0121
Éditeur:
American Physical Society
DOI:
10.1103/PhysRevB.92.205304
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Wenming Sun, Daniele Varsano, Rosa Di Felice
Publié dans:
Nanomaterials, Numéro 6/10, 2016, Page(s) 184, ISSN 2079-4991
Éditeur:
MDPI AG
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10.3390/nano6100184
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Publié dans:
Journal of Physics Condensed Matter, Numéro 29, 2017, Page(s) 013002, ISSN 0953-8984
Éditeur:
Institute of Physics Publishing
DOI:
10.1088/0953-8984/29/1/013002
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Publié dans:
Computer Physics Communications, Numéro 212, 2017, Page(s) 8-24, ISSN 0010-4655
Éditeur:
Elsevier BV
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10.1016/j.cpc.2016.09.022
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E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
Publié dans:
PHYSICAL REVIEW B, Numéro 94, 2016, Page(s) 245303, ISSN 1098-0121
Éditeur:
American Physical Society
DOI:
10.1103/PhysRevB.94.245303
Auteurs:
Villegas, C.E.P., Rocha, A.R., Marini, A.
Publié dans:
Physical Review B - Condensed Matter and Materials Physics, Numéro 94, 2016, Page(s) 134306, ISSN 1098-0121
Éditeur:
American Physical Society
DOI:
10.1103/PhysRevB.94.134306
Auteurs:
Michael Wagner, Victor Lopez, Julian Morillo, Carlo Cavazzoni, Fabio Affinito, Judit Gimenez, Jesus Labarta
Publié dans:
2017 46th International Conference on Parallel Processing Workshops (ICPPW), 2017, Page(s) 243-250, ISBN 978-1-5386-1044-2
Éditeur:
IEEE
DOI:
10.1109/ICPPW.2017.44
Auteurs:
Joshua Romero, Everett Phillips, Gregory Ruetsch, Massimiliano Fatica, Filippo Spiga, Paolo Giannozzi
Publié dans:
2017, Page(s) 67-87
Éditeur:
Springer International Publishing
DOI:
10.1007/978-3-319-72971-8_4
Auteurs:
Ivan Marri, Stefano Ossicini
Publié dans:
AIP Conference Proceedings volume 1989, 2018, Page(s) 020002
Éditeur:
AIP
DOI:
10.1063/1.5047756
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