Deliverables
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
Author(s):
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,
Published in:
Journal of Physics: Condensed Matter, Issue 29/46, 2017, Page(s) 465901, ISSN 0953-8984
Publisher:
Institute of Physics Publishing
DOI:
10.1088/1361-648X/aa8f79
Author(s):
P. Gargiani, R. Cuadrado, H. B. Vasili, M. Pruneda, M. Valvidares
Published in:
Nature Communications, Issue 8/1, 2017, ISSN 2041-1723
Publisher:
Nature Publishing Group
DOI:
10.1038/s41467-017-00825-9
Author(s):
Stephan Mohr, William Dawson, Michael Wagner, Damien Caliste, Takahito Nakajima, Luigi Genovese
Published in:
Journal of Chemical Theory and Computation, Issue 13/10, 2017, Page(s) 4684-4698, ISSN 1549-9618
Publisher:
American Chemical Society
DOI:
10.1021/acs.jctc.7b00348
Author(s):
Daniele Varsano, Sandro Sorella, Davide Sangalli, Matteo Barborini, Stefano Corni, Elisa Molinari, Massimo Rontani
Published in:
Nature Communications, Issue 8/1, 2017, ISSN 2041-1723
Publisher:
Nature Publishing Group
DOI:
10.1038/s41467-017-01660-8
Author(s):
Stephan Mohr, Michel Masella, Laura E. Ratcliff, Luigi Genovese
Published in:
Journal of Chemical Theory and Computation, Issue 13/9, 2017, Page(s) 4079-4088, ISSN 1549-9618
Publisher:
American Chemical Society
DOI:
10.1021/acs.jctc.7b00291
Author(s):
Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius Gražulis, Giovanni Pizzi
Published in:
Journal of Cheminformatics, Issue 9/1, 2017, ISSN 1758-2946
Publisher:
Chemistry Central
DOI:
10.1186/s13321-017-0242-y
Author(s):
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
Published in:
ACS Nano, Issue 11/7, 2017, Page(s) 7321-7335, ISSN 1936-0851
Publisher:
American Chemical Society
DOI:
10.1021/acsnano.7b03421
Author(s):
T. Rangel, A. Ferretti, V. Olevano, G.-M. Rignanese
Published in:
Physical Review B, Issue 95/11, 2017, ISSN 2469-9950
Publisher:
American Physical Society
DOI:
10.1103/PhysRevB.95.115137
Author(s):
Loris Ercole, Aris Marcolongo, Stefano Baroni
Published in:
Scientific Reports, Issue 7/1, 2017, ISSN 2045-2322
Publisher:
Nature Publishing Group
DOI:
10.1038/s41598-017-15843-2
Author(s):
Małgorzata Wierzbowska, Juan José Meléndez, Daniele Varsano
Published in:
Computational Materials Science, Issue 142, 2018, Page(s) 361-371, ISSN 0927-0256
Publisher:
Elsevier BV
DOI:
10.1016/j.commatsci.2017.10.039
Author(s):
Perfetto, E.; Sangalli, D.; Marini, A.; Stefanucci, G.
Published in:
Journal of Physical Chemistry Letters, Issue 2, 2018, ISSN 1948-7185
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpclett.8b00025
Author(s):
Hsiao-Yi Chen, Maurizia Palummo, Davide Sangalli, Marco Bernardi
Published in:
Nano Letters, 2018, ISSN 1530-6984
Publisher:
American Chemical Society
DOI:
10.1021/acs.nanolett.8b01114
Author(s):
Andrea Urru, Andrea Dal Corso
Published in:
Surface Science, Issue 671, 2018, Page(s) 17-26, ISSN 0039-6028
Publisher:
Elsevier BV
DOI:
10.1016/j.susc.2018.01.006
Author(s):
Michael C. Chong, Nasima Afshar-Imani, Fabrice Scheurer, Claudia Cardoso, Andrea Ferretti, Deborah Prezzi, Guillaume Schull
Published in:
Nano Letters, Issue 18/1, 2017, Page(s) 175-181, ISSN 1530-6984
Publisher:
American Chemical Society
DOI:
10.1021/acs.nanolett.7b03797
Author(s):
Mauro Palumbo, Andrea Dal Corso
Published in:
physica status solidi (b), Issue 254/9, 2017, ISSN 0370-1972
Publisher:
John Wiley & Sons Ltd.
DOI:
10.1002/pssb.201700101
Author(s):
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
Published in:
Computer Physics Communications, Issue 11, 2018, ISSN 0010-4655
Publisher:
Elsevier BV
DOI:
10.1016/j.cpc.2017.09.007
Author(s):
Davide Sangalli, J. A. Berger, Claudio Attaccalite, Myrta Grüning, Pina Romaniello
Published in:
Physical Review B, Issue 95/15, 2017, ISSN 0370-1972
Publisher:
John Wiley & Sons Ltd.
DOI:
10.1103/PhysRevB.95.155203
Author(s):
Alberto García, Matthieu J. Verstraete, Yann Pouillon, Javier Junquera
Published in:
Computer Physics Communications, Issue 227, 2018, Page(s) 51-71, ISSN 0010-4655
Publisher:
Elsevier BV
DOI:
10.1016/j.cpc.2018.02.011
Author(s):
Emil Viñas Boström, Anders Mikkelsen, Claudio Verdozzi, Enrico Perfetto, Gianluca Stefanucci
Published in:
Nano Letters, Issue 18/2, 2018, Page(s) 785-792, ISSN 1530-6984
Publisher:
American Chemical Society
DOI:
10.1021/acs.nanolett.7b03995
Author(s):
Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti, Nicola Marzari
Published in:
Physical Review X, Issue 8/2, 2018, ISSN 2160-3308
Publisher:
American Physical Society
DOI:
10.1103/PhysRevX.8.021051
Author(s):
Stephan Mohr, Marc Eixarch, Maximilian Amsler, Mervi J. Mantsinen, Luigi Genovese
Published in:
Nuclear Materials and Energy, 2018, ISSN 2352-1791
Publisher:
Elsevier Limited
DOI:
10.1016/j.nme.2018.01.002
Author(s):
Pedro Miguel M. C. de Melo, Andrea Marini
Published in:
EPL (Europhysics Letters), Issue 116/4, 2016, Page(s) 43001, ISSN 0295-5075
Publisher:
EDP Sciences
DOI:
10.1209/0295-5075/116/43001
Author(s):
Alejandro Molina-Sánchez, Davide Sangalli, Ludger Wirtz, Andrea Marini
Published in:
Nano Letters, Issue 17/8, 2017, Page(s) 4549-4555, ISSN 1530-6984
Publisher:
American Chemical Society
DOI:
10.1021/acs.nanolett.7b00175
Author(s):
Veronika Obersteiner, Georg Huhs, Nick Papior, Egbert Zojer
Published in:
Nano Letters, Issue 17/12, 2017, Page(s) 7350-7357, ISSN 1530-6984
Publisher:
American Chemical Society
DOI:
10.1021/acs.nanolett.7b03066
Author(s):
Davide Sangalli, Enrico Perfetto, Gianluca Stefanucci, Andrea Marini
Published in:
The European Physical Journal B, Issue 91/8, 2018, ISSN 1434-6028
Publisher:
Springer Verlag
DOI:
10.1140/epjb/e2018-90126-5
Author(s):
Stefano Pittalis, Daniele Varsano, Alain Delgado, Carlo Andrea Rozzi
Published in:
The European Physical Journal B, Issue 91/8, 2018, ISSN 1434-6028
Publisher:
Springer Verlag
DOI:
10.1140/epjb/e2018-90143-4
Author(s):
Kenan Song, David Soriano, Aron W. Cummings, Roberto Robles, Pablo Ordejón, Stephan Roche
Published in:
Nano Letters, Issue 18/3, 2018, Page(s) 2033-2039, ISSN 1530-6984
Publisher:
American Chemical Society
DOI:
10.1021/acs.nanolett.7b05482
Author(s):
Ivan Marri, Elena Degoli, Stefano Ossicini
Published in:
Progress in Surface Science, Issue 92/4, 2017, Page(s) 375-408, ISSN 0079-6816
Publisher:
Pergamon Press Ltd.
DOI:
10.1016/j.progsurf.2017.07.003
Author(s):
Ivan Marri, Elena Degoli, Stefano Ossicini
Published in:
physica status solidi (a), Issue 215/3, 2018, Page(s) 1700414, ISSN 1862-6300
Publisher:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/pssa.201700414
Author(s):
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
Published in:
Advanced Functional Materials, Issue 27/32, 2017, Page(s) 1701904, ISSN 1616-301X
Publisher:
John Wiley & Sons Ltd.
DOI:
10.1002/adfm.201701904
Author(s):
Antimo Marrazzo, Marco Gibertini, Davide Campi, Nicolas Mounet, Nicola Marzari
Published in:
Physical Review Letters, Issue 120/11, 2018, ISSN 0031-9007
Publisher:
American Physical Society
DOI:
10.1103/PhysRevLett.120.117701
Author(s):
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
Published in:
Chemistry - A European Journal, Issue 24/43, 2018, Page(s) 10881-10905, ISSN 0947-6539
Publisher:
John Wiley & Sons Ltd.
DOI:
10.1002/chem.201705952
Author(s):
Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano Eligio Castelli, Andrea Cepellotti, Giovanni Pizzi, Nicola Marzari
Published in:
Nature Nanotechnology, Issue 13/3, 2018, Page(s) 246-252, ISSN 1748-3387
Publisher:
Nature Publishing Group
DOI:
10.1038/s41565-017-0035-5
Author(s):
Giulia Avvisati, Claudia Cardoso, Daniele Varsano, Andrea Ferretti, Pierluigi Gargiani, Maria Grazia Betti
Published in:
Nano Letters, Issue 18/4, 2018, Page(s) 2268-2273, ISSN 1530-6984
Publisher:
American Chemical Society
DOI:
10.1021/acs.nanolett.7b04836
Author(s):
Daniele Varsano, Giacomo Giorgi, Koichi Yamashita, Maurizia Palummo
Published in:
The Journal of Physical Chemistry Letters, Issue 8/16, 2017, Page(s) 3867-3873, ISSN 1948-7185
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpclett.7b01717
Author(s):
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
Published in:
The Journal of Physical Chemistry C, Issue 121/3, 2017, Page(s) 1639-1647, ISSN 1932-7447
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpcc.6b09875
Author(s):
Emanuele Coccia, Daniele Varsano, Leonardo Guidoni
Published in:
Journal of Chemical Theory and Computation, Issue 13/9, 2017, Page(s) 4357-4367, ISSN 1549-9618
Publisher:
American Chemical Society
DOI:
10.1021/acs.jctc.7b00505
Author(s):
Giuseppe Sansone, Andrea Ferretti, Lorenzo Maschio
Published in:
The Journal of Chemical Physics, Issue 147/11, 2017, Page(s) 114101, ISSN 0021-9606
Publisher:
American Institute of Physics
DOI:
10.1063/1.4986398
Author(s):
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
Published in:
Nanoscale, Issue 9/46, 2017, Page(s) 18326-18333, ISSN 2040-3364
Publisher:
Royal Society of Chemistry
DOI:
10.1039/C7NR06175G
Author(s):
Frédéric Bonell, Marc G. Cuxart, Kenan Song, Roberto Robles, Pablo Ordejón, Stephan Roche, Aitor Mugarza, Sergio O. Valenzuela
Published in:
Crystal Growth & Design, Issue 17/9, 2017, Page(s) 4655-4660, ISSN 1528-7483
Publisher:
American Chemical Society
DOI:
10.1021/acs.cgd.7b00525
Author(s):
Sergio Illera, Miguel Pruneda, Luciano Colombo, Pablo Ordejón
Published in:
Physical Review Materials, Issue 1/4, 2017, ISSN 2475-9953
Publisher:
APS
DOI:
10.1103/PhysRevMaterials.1.044006
Author(s):
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
Published in:
Nanoscale, Issue 10/32, 2018, Page(s) 15402-15409, ISSN 2040-3364
Publisher:
Royal Society of Chemistry
DOI:
10.1039/C8NR02762E
Author(s):
Bogdan Guster, Enric Canadell, Miguel Pruneda, Pablo Ordejón
Published in:
2D Materials, Issue 5/2, 2018, Page(s) 025024, ISSN 2053-1583
Publisher:
IOP
DOI:
10.1088/2053-1583/aab568
Author(s):
Mauro Brotons-Gisbert, Alfredo Segura, Roberto Robles, Enric Canadell, Pablo Ordejón, Juan F. Sánchez-Royo
Published in:
Physical Review Materials, Issue 2/5, 2018, ISSN 2475-9953
Publisher:
APS
DOI:
10.1103/PhysRevMaterials.2.054602
Author(s):
F. Covito, E. Perfetto, A. Rubio, G. Stefanucci
Published in:
Physical Review A, Issue 97/6, 2018, ISSN 2469-9926
Publisher:
APS
DOI:
10.1103/PhysRevA.97.061401
Author(s):
Gustavo T. Feliciano, Carlos Sanz-Navarro, Mauricio Domingues Coutinho-Neto, Pablo Ordejón, Ralph H. Scheicher, Alexandre Reily Rocha
Published in:
The Journal of Physical Chemistry B, Issue 122/2, 2017, Page(s) 485-492, ISSN 1520-6106
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpcb.7b03475
Author(s):
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
Published in:
ACS Applied Nano Materials, Issue 1/6, 2018, Page(s) 2662-2668, ISSN 2574-0970
Publisher:
ACS
DOI:
10.1021/acsanm.8b00341
Author(s):
M. Hopjan, G. Stefanucci, E. Perfetto, C. Verdozzi
Published in:
Physical Review B, Issue 98/4, 2018, ISSN 2469-9950
Publisher:
APS
DOI:
10.1103/PhysRevB.98.041405
Author(s):
Matteo Bertocchi Michele Amato Ivan Marri Stefano Ossicini
Published in:
Physica Status Solidi C, 2017, ISSN 1862-6300
Publisher:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/pssc.201700193
Author(s):
Ivan Marri Marco Govoni Stefano Ossicini
Published in:
Physica Status solidi C, 2017, ISSN 1862-6351
Publisher:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/pssc.201700198
Author(s):
Ying, Z.-J., Brosco, V., Lopez, G.M., Varsano, D., Gori-Giorgi, P., Lorenzana, J.
Published in:
Physical Review B - Condensed Matter and Materials Physics, Issue 94, 2016, Page(s) 075154, ISSN 1098-0121
Publisher:
American Physical Society
DOI:
10.1103/PhysRevB.94.075154
Author(s):
Attaccalite, C.; D. Sangalli; Gruning, M.
Published in:
Physical Review B - Condensed Matter and Materials Physics, Issue 94, 2016, Page(s) 75154, ISSN 1098-0121
Publisher:
American Physical Society
DOI:
10.1103/PhysRevB.94.035149
Author(s):
Adam Gali, Tamás Demján, Márton Vörös, Gergő Thiering, Elena Cannuccia, Andrea Marini
Published in:
Nature Communications, Issue 7, 2016, Page(s) 11327, ISSN 2041-1723
Publisher:
Nature Publishing Group
DOI:
10.1038/ncomms11327
Author(s):
A. Della Pia, G. Avvisati, O. Ourdjini, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, C. Mariani, M.G. Betti
Published in:
Journal of Physical Chemistry C, Issue 120, 2016, Page(s) 7323-7331, ISSN 1932-7447
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpcc.5b11884
Author(s):
Nguyen, N.L., Borghi, G., Ferretti, A., Marzari, N.
Published in:
Journal of Chemical Theory and Computation, Issue 12, 2016, Page(s) 3948-3958, ISSN 1549-9618
Publisher:
American Chemical Society
DOI:
10.1021/acs.jctc.6b00145
Author(s):
M. Rosa, M. Micciarelli, A. Laio, S. Baroni
Published in:
Journal of Chemical Theory and Computation, Issue 12, 2016, Page(s) 4385-4389, ISSN 1549-9618
Publisher:
American Chemical Society
DOI:
10.1021/acs.jctc.6b00470
Author(s):
Timrov, I., Micciarelli, M., Rosa, M., Calzolari, A., Baroni, S.
Published in:
Journal of Chemical Theory and Computation, Issue 12, 2016, Page(s) 4423-4429, ISSN 1549-9618
Publisher:
American Chemical Society
DOI:
10.1021/acs.jctc.6b00417
Author(s):
Villegas, C.E.P., Rocha, A.R., Marini, A.
Published in:
Nano Letters, Issue 16, 2016, Page(s) 5095-5101, ISSN 1530-6984
Publisher:
American Chemical Society
DOI:
10.1021/acs.nanolett.6b02035
Author(s):
D. Sangalli, S. Dal Conte, C. Manzoni, G. Cerullo, A. Marini
Published in:
Physical Review B - Condensed Matter and Materials Physics, Issue 94, 2016, Page(s) 195205, ISSN 1098-0121
Publisher:
American Physical Society
DOI:
10.1103/PhysRevB.93.195205
Author(s):
Molina-Sánchez, A., Palummo, M., Marini, A., Wirtz, L.
Published in:
Physical Review B - Condensed Matter and Materials Physics, Issue 93, 2016, Page(s) 155435, ISSN 1098-0121
Publisher:
American Physical Society
DOI:
10.1103/PhysRevB.93.155435
Author(s):
De Melo, P.M.M.C., Marini, A.
Published in:
Physical Review B - Condensed Matter and Materials Physics, Issue 93, 2016, Page(s) 155102, ISSN 1098-0121
Publisher:
American Physical Society
DOI:
10.1103/PhysRevB.93.155102
Author(s):
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
Published in:
ACS Nano, Issue 10, 2016, Page(s) 1182-1188, ISSN 1936-0851
Publisher:
American Chemical Society
DOI:
10.1021/acsnano.5b06488
Author(s):
Perfetto, E., Sangalli, D., Marini, A., Stefanucci, G.
Published in:
Physical Review B - Condensed Matter and Materials Physics, Issue 92, 2015, Page(s) 205304, ISSN 1098-0121
Publisher:
American Physical Society
DOI:
10.1103/PhysRevB.92.205304
Author(s):
Wenming Sun, Daniele Varsano, Rosa Di Felice
Published in:
Nanomaterials, Issue 6/10, 2016, Page(s) 184, ISSN 2079-4991
Publisher:
MDPI AG
DOI:
10.3390/nano6100184
Author(s):
Varsano, D., Caprasecca, S. , Coccia, E.
Published in:
Journal of Physics Condensed Matter, Issue 29, 2017, Page(s) 013002, ISSN 0953-8984
Publisher:
Institute of Physics Publishing
DOI:
10.1088/0953-8984/29/1/013002
Author(s):
Papior, N., Lorente, N., Frederiksen, T., García, A., Brandbyge, M.
Published in:
Computer Physics Communications, Issue 212, 2017, Page(s) 8-24, ISSN 0010-4655
Publisher:
Elsevier BV
DOI:
10.1016/j.cpc.2016.09.022
Author(s):
E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
Published in:
PHYSICAL REVIEW B, Issue 94, 2016, Page(s) 245303, ISSN 1098-0121
Publisher:
American Physical Society
DOI:
10.1103/PhysRevB.94.245303
Author(s):
Villegas, C.E.P., Rocha, A.R., Marini, A.
Published in:
Physical Review B - Condensed Matter and Materials Physics, Issue 94, 2016, Page(s) 134306, ISSN 1098-0121
Publisher:
American Physical Society
DOI:
10.1103/PhysRevB.94.134306
Author(s):
Michael Wagner, Victor Lopez, Julian Morillo, Carlo Cavazzoni, Fabio Affinito, Judit Gimenez, Jesus Labarta
Published in:
2017 46th International Conference on Parallel Processing Workshops (ICPPW), 2017, Page(s) 243-250, ISBN 978-1-5386-1044-2
Publisher:
IEEE
DOI:
10.1109/ICPPW.2017.44
Author(s):
Joshua Romero, Everett Phillips, Gregory Ruetsch, Massimiliano Fatica, Filippo Spiga, Paolo Giannozzi
Published in:
2017, Page(s) 67-87
Publisher:
Springer International Publishing
DOI:
10.1007/978-3-319-72971-8_4
Author(s):
Ivan Marri, Stefano Ossicini
Published in:
AIP Conference Proceedings volume 1989, 2018, Page(s) 020002
Publisher:
AIP
DOI:
10.1063/1.5047756
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