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MaX SIGNED

Materials design at the eXascale

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

MaX project word cloud

Explore the words cloud of the MaX project. It provides you a very rough idea of what is the project "MaX" about.

safety turnkey integrates accelerates actions powerful complexity science launched tackle liquid benefit industry efforts implementing infrastructure services effort predictive manufacturing vendors simulations track accuracy preservation record supporting architectures environment transportation power communications performance expertise community coe create computing form integrating paradigm centres domain software innovation competitiveness big scientists vision energy technological academic propelling communities transition sharing reliability sustainability ecosystem empowers societal shift endow instruments data flows computational human hardware care innovators synergies industrial codes model health market discovery scientific leader solutions materials worldwide exascale provenance training massive structured core

Project "MaX" data sheet

The following table provides information about the project.

Coordinator	CONSIGLIO NAZIONALE DELLE RICERCHE Organization address address: PIAZZALE ALDO MORO 7 city: ROMA postcode: 185 website: www.cnr.it contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.
Coordinator Country	Italy [IT]
Project website	http://www.max-centre.eu/
Total cost	4˙068˙863 €
EC max contribution	4˙068˙863 € (100%)
Programme	1. H2020-EU.1.4.1.3. (Development, deployment and operation of ICT-based e-infrastructures)
Code Call	H2020-EINFRA-2015-1
Funding Scheme	RIA
Starting year	2015
Duration (year-month-day)	from 2015-09-01 to 2018-08-31

Partnership

Take a look of project's partnership.

#	participants	country	role	EC contrib. [€]
1	CONSIGLIO NAZIONALE DELLE RICERCHE CONSIGLIO NAZIONALE DELLE RICERCHE Organization address address: PIAZZALE ALDO MORO 7 city: ROMA postcode: 185 website: www.cnr.it contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (ROMA)	coordinator	830˙400.00
2	SCUOLA INTERNAZIONALE SUPERIORE DI STUDI AVANZATI DI TRIESTE SCUOLA INTERNAZIONALE SUPERIORE DI STUDI AVANZATI DI TRIESTE Organization address address: VIA BONOMEA 265 city: TRIESTE postcode: 34136 website: www.sissa.it contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (TRIESTE)	participant	560˙000.00
3	FUNDACIO INSTITUT CATALA DE NANOCIENCIA I NANOTECNOLOGIA FUNDACIO INSTITUT CATALA DE NANOCIENCIA I NANOTECNOLOGIA Organization address address: CAMPUS DE LA UAB EDIFICI Q ICN2 city: BELLATERRA (BARCELONA) postcode: 8193 website: www.icn.cat contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (BELLATERRA (BARCELONA))	participant	540˙600.00
4	ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE Organization address address: BATIMENT CE 3316 STATION 1 city: LAUSANNE postcode: 1015 website: www.epfl.ch contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	CH (LAUSANNE)	participant	511˙250.00
5	FORSCHUNGSZENTRUM JULICH GMBH FORSCHUNGSZENTRUM JULICH GMBH Organization address address: WILHELM JOHNEN STRASSE city: JULICH postcode: 52428 website: www.fz-juelich.de contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (JULICH)	participant	387˙588.00
6	CINECA CONSORZIO INTERUNIVERSITARIO CINECA CONSORZIO INTERUNIVERSITARIO Organization address address: VIA MAGNANELLI 6/3 city: CASALECCHIO DI RENO BO postcode: 40033 website: www.cineca.it contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (CASALECCHIO DI RENO BO)	participant	271˙250.00
7	EIDGENOESSISCHE TECHNISCHE HOCHSCHULE ZUERICH EIDGENOESSISCHE TECHNISCHE HOCHSCHULE ZUERICH Organization address address: Raemistrasse 101 city: ZUERICH postcode: 8092 website: https://www.ethz.ch/de.html contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	CH (ZUERICH)	participant	260˙250.00
8	BARCELONA SUPERCOMPUTING CENTER - CENTRO NACIONAL DE SUPERCOMPUTACION BARCELONA SUPERCOMPUTING CENTER - CENTRO NACIONAL DE SUPERCOMPUTACION Organization address address: Calle Jordi Girona 31 city: BARCELONA postcode: 8034 website: www.bsc.es contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (BARCELONA)	participant	212˙650.00
9	CLOUDWEAVERS LTD CLOUDWEAVERS LTD Organization address address: 37 WARREN STREET city: LONDON postcode: W1T 6AD website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	UK (LONDON)	participant	149˙750.00
10	UNITED NATIONS EDUCATIONAL, SCIENTIFIC AND CULTURAL ORGANIZATION -UNESCO UNITED NATIONS EDUCATIONAL, SCIENTIFIC AND CULTURAL ORGANIZATION -UNESCO Organization address address: PLACE DE FONTENOY 7 city: PARIS postcode: 75352 website: www.unesco.org contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	FR (PARIS)	participant	142˙000.00
11	KUNGLIGA TEKNISKA HOEGSKOLAN KUNGLIGA TEKNISKA HOEGSKOLAN Organization address address: BRINELLVAGEN 8 city: STOCKHOLM postcode: 100 44 website: www.kth.se contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	SE (STOCKHOLM)	participant	133˙125.00
12	E4 COMPUTER ENGINEERING SPA E4 COMPUTER ENGINEERING SPA Organization address address: VIA MARTIRI DELLA LIBERTA 66 city: SCANDIANO postcode: 42019 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (SCANDIANO)	participant	70˙000.00

Map

Project objective

Materials are crucial to scientific and technological advances and industrial competitiveness, and to tackle key societal challenges - from energy and environment to health care, information and communications, manufacturing, safety and transportation.

The current accuracy and predictive power of materials' simulations allow a paradigm shift for computational design and discovery, in which massive computing efforts can be launched to identify novel materials with improved properties and performance; behaviour of ever-increasing complexity can be addressed; sharing of data and work-flows accelerates synergies and empowers the science of big-data; and services can be provided in the form of data, codes, expertise, turnkey solutions, and a liquid market of computational resources.

Europe has the human resources, track record and infrastructure to be worldwide leader in this field, and we want to create a CoE in materials' modelling, simulations, and design to endow our researchers and innovators with powerful new instruments to address the key scientific, industrial and societal challenges that require novel materials.

This CoE will be a user-focused, thematic effort supporting the needs and the vision of all our core communities: domain scientists, software scientists and vendors, end-users in industry and in academic research, and high-performance computing centres.

The proposal is structured along two core actions: (1) Community codes, their capabilities and reliability; provenance, preservation and sharing of data and work-flows; the ecosystem that integrates capabilities; and hardware support and transition to exascale architectures. (2) Integrating, training, and providing services to our core communities, while developing and implementing a model for sustainability, with the core benefit of propelling materials simulations in the practice of scientific research and industrial innovation.

Deliverables

List of deliverables.
Report on the industrial outreach activities and CoE services, months 16-30	Documents, reports	2019-07-30 14:05:45
Second release (R2) of MaX codes	Other	2019-07-30 14:06:10
Repository advertisement and dissemination of results	Documents, reports	2019-07-30 14:05:28
Release of a web open repository of data, workflows and turn-key solutions	Websites, patent fillings, videos etc.	2019-07-30 14:05:05
Release of a computational protocol for tribochemistry	Documents, reports	2019-07-30 14:06:06
Second report on CoE infrastructure and service	Documents, reports	2019-07-30 14:06:04
Material science at exascale: software implementationaterial science at exascale: imp	Other	2019-07-30 14:06:10
Business plan assessment and revision	Documents, reports	2019-07-30 14:06:09
Second report on IAB operation	Documents, reports	2019-07-30 14:05:49
Release of a computational protocol to simulate optical colour properties	Documents, reports	2019-07-30 14:05:06
Third and final release (R3) of MaX codes	Other	2019-07-30 14:06:05
Second report on dissemination and final MaX workshop	Documents, reports	2019-07-30 14:06:08
Release of the PALENQUE code	Other	2019-07-30 14:06:04
Second report on training courses/workshops	Documents, reports	2019-07-30 14:05:07
Release of a computational protocol for molten salts properties	Documents, reports	2019-07-30 14:05:06
Project website and graphical identity material	Websites, patent fillings, videos etc.	2019-07-25 14:14:35
Socket-interfaced demonstration of code PALENQUE	Demonstrators, pilots, prototypes	2019-07-25 14:14:36
Draft business plan: preliminary exploitation strategy and market report	Documents, reports	2019-07-25 14:14:36
Setup of the CoE services, including a dedicated space in the CoE portal	Documents, reports	2019-07-25 14:14:35
First release (R1) of MaX codes	Other	2019-07-25 14:14:36
Report on the industrial outreach activities and CoE services, months 1-15	Documents, reports	2019-07-25 14:14:35
Release of a documented protocol for data sharing	Documents, reports	2019-07-25 14:14:35
Updated data management plan	Documents, reports	2019-07-25 14:14:35
Setup of a second CoE website dedicated to industrial users	Websites, patent fillings, videos etc.	2019-07-25 14:14:35
Data management plan	Open Research Data Pilot	2019-07-25 14:14:35
Identification of problems and strategies in material science towards exascale	Documents, reports	2019-07-25 14:14:35
First report on training courses/workshops	Documents, reports	2019-07-25 14:14:35
Release of a turn-key solution to automatically transform crystallographic database structures	Documents, reports	2019-07-25 14:14:35
Webpage with education resources from MaX	Documents, reports	2019-07-25 14:14:35
First report on dissemination	Documents, reports	2019-07-25 14:14:36
Definition of a software-development plan	Documents, reports	2019-07-25 14:14:35
First Report on specific community needs and challenges	Documents, reports	2019-07-25 14:14:36
Development of the AiiDA plugins for the flagship codes	Other	2019-07-25 14:14:35
Development of the Education and Training Programme and publication on the webpage	Documents, reports	2019-07-25 14:14:35
Implementation of new paradigms and common strategies: Proof of concept	Demonstrators, pilots, prototypes	2019-07-25 14:14:35
First report on IAB operation and KPI	Documents, reports	2019-07-25 14:14:36
First report on setup of CoE governing bodies, infrastructure, KPI defs, IPR implementation	Documents, reports	2019-07-25 14:14:36
Final Report on specific community needs and challenges	Documents, reports	2019-08-01 13:13:59

Take a look to the deliverables list in detail: detailed list of MaX deliverables.

Publications

List of publications.
year	authors and title	journal	last update
2017	Stephan Mohr, Michel Masella, Laura E. Ratcliff, Luigi Genovese Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis published pages: 4079-4088, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00291	Journal of Chemical Theory and Computation 13/9	2019-07-25
2018	Alessandro Genoni, Lukas BuÄinskÃ½, Nicolas Claiser, Julia Contreras-GarcÃa, Birger Dittrich, Paulina M. Dominiak, Enrique Espinosa, Carlo Gatti, Paolo Giannozzi, Jean-Michel Gillet, Dylan Jayatilaka, Piero Macchi, Anders Ã˜. Madsen, Lou Massa, ChÃ©rif F. Matta, Kenneth M. Merz, Philip N. H. Nakashima, Holger Ott, Ulf Ryde, Karlheinz Schwarz, Marek Sierka, Simon Grabowsky Quantum Crystallography: Current Developments and Future Perspectives published pages: 10881-10905, ISSN: 0947-6539, DOI: 10.1002/chem.201705952	Chemistry - A European Journal 24/43	2019-07-25
2017	Daniele Varsano, Sandro Sorella, Davide Sangalli, Matteo Barborini, Stefano Corni, Elisa Molinari, Massimo Rontani Carbon nanotubes as excitonic insulators published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-017-01660-8	Nature Communications 8/1	2019-07-25
2018	Giulia Avvisati, Claudia Cardoso, Daniele Varsano, Andrea Ferretti, Pierluigi Gargiani, Maria Grazia Betti Ferromagnetic and Antiferromagnetic Coupling of Spin Molecular Interfaces with High Thermal Stability published pages: 2268-2273, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.7b04836	Nano Letters 18/4	2019-07-25
2018	Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano Eligio Castelli, Andrea Cepellotti, Giovanni Pizzi, Nicola Marzari Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds published pages: 246-252, ISSN: 1748-3387, DOI: 10.1038/s41565-017-0035-5	Nature Nanotechnology 13/3	2019-07-25
2016	Villegas, C.E.P., Rocha, A.R., Marini, A. Electron-phonon scattering effects on electronic and optical properties of orthorhombic GeS published pages: 134306, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.94.134306	Physical Review B - Condensed Matter and Materials Physics 94	2019-07-25
2016	A. Della Pia, G. Avvisati, O. Ourdjini, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, C. Mariani, M.G. Betti Electronic Structure Evolution during the Growth of Graphene Nanoribbons on Au(110) published pages: 7323-7331, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.5b11884	Journal of Physical Chemistry C 120	2019-07-25
2018	Stefano Pittalis, Daniele Varsano, Alain Delgado, Carlo Andrea Rozzi Bonds, lone pairs, and shells probed by means of on-top dynamical correlations published pages: , ISSN: 1434-6028, DOI: 10.1140/epjb/e2018-90143-4	The European Physical Journal B 91/8	2019-07-25
2017	Daniele Varsano, Giacomo Giorgi, Koichi Yamashita, Maurizia Palummo Role of Quantum-Confinement in Anatase Nanosheets published pages: 3867-3873, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.7b01717	The Journal of Physical Chemistry Letters 8/16	2019-07-25
2018	Kenan Song, David Soriano, Aron W. Cummings, Roberto Robles, Pablo OrdejÃ³n, Stephan Roche Spin Proximity Effects in Graphene/Topological Insulator Heterostructures published pages: 2033-2039, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.7b05482	Nano Letters 18/3	2019-07-25
2016	Ying, Z.-J., Brosco, V., Lopez, G.M., Varsano, D., Gori-Giorgi, P., Lorenzana, J. Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds (Article) published pages: 75154, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.94.075154	Physical Review B - Condensed Matter and Materials Physics 94	2019-07-25
2016	Villegas, C.E.P., Rocha, A.R., Marini, A. Anomalous Temperature Dependence of the Band Gap in Black Phosphorus published pages: 5095-5101, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.6b02035	Nano Letters 16	2019-07-25
2018	Emil ViÃ±as BostrÃ¶m, Anders Mikkelsen, Claudio Verdozzi, Enrico Perfetto, Gianluca Stefanucci Charge Separation in Donorâ€“C 60 Complexes with Real-Time Green Functions: The Importance of Nonlocal Correlations published pages: 785-792, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.7b03995	Nano Letters 18/2	2019-07-25
2018	Andrea Urru, Andrea Dal Corso Clean Os(0001) electronic surface states: A first-principle fully relativistic investigation published pages: 17-26, ISSN: 0039-6028, DOI: 10.1016/j.susc.2018.01.006	Surface Science 671	2019-07-25
2018	Perfetto, E.; Sangalli, D.; Marini, A.; Stefanucci, G. Ultrafast Charge Migration in XUV Photoexcited Phenylalanine: a First-Principles Study Based on Real-Time Nonequilibrium Green\'s Functions published pages: , ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.8b00025	Journal of Physical Chemistry Letters 2	2019-07-25
2018	Yu, Victor Wen-zhe; Corsetti, Fabiano; GarcÃa, Alberto; Huhn, William P.; Jacquelin, Mathias; Jia, Weile; Lange, BjÃ¶rn; Lin, Lin; Lu, Jianfeng; Mi, Wenhui; Seifitokaldani, Ali; VÃ¡zquez-Mayagoitia, Ãlvaro; Yang, Chao; Yang, Haizhao; Blum, Volker ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers published pages: , ISSN: 0010-4655, DOI: 10.1016/j.cpc.2017.09.007	Computer Physics Communications 11	2019-07-25
2017	Varsano, D., Caprasecca, S. , Coccia, E. Theoretical description of protein field effects on electronic excitations of biological chromophores published pages: 13002, ISSN: 0953-8984, DOI: 10.1088/0953-8984/29/1/013002	Journal of Physics Condensed Matter 29	2019-07-25
2017	Giulia Avvisati, Simone Lisi, Pierluigi Gargiani, Ada Della Pia, Oreste De Luca, Daniela PacilÃ©, Claudia Cardoso, Daniele Varsano, Deborah Prezzi, Andrea Ferretti, Maria Grazia Betti FePc Adsorption on the MoirÃ© Superstructure of Graphene Intercalated with a Cobalt Layer published pages: 1639-1647, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.6b09875	The Journal of Physical Chemistry C 121/3	2019-07-25
2018	Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti, Nicola Marzari Koopmans-Compliant Spectral Functionals for Extended Systems published pages: , ISSN: 2160-3308, DOI: 10.1103/PhysRevX.8.021051	Physical Review X 8/2	2019-07-25
2018	MaÅ‚gorzata Wierzbowska, Juan JosÃ© MelÃ©ndez, Daniele Varsano Breathing bands due to molecular order in CH 3 NH 3 PbI 3 published pages: 361-371, ISSN: 0927-0256, DOI: 10.1016/j.commatsci.2017.10.039	Computational Materials Science 142	2019-07-25
2016	Nguyen, N.L., Borghi, G., Ferretti, A.,Â Marzari, N. Â First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals published pages: 3948-3958, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b00145	Journal of Chemical Theory and Computation 12	2019-07-25
2017	Michael C. Chong, Nasima Afshar-Imani, Fabrice Scheurer, Claudia Cardoso, Andrea Ferretti, Deborah Prezzi, Guillaume Schull Bright Electroluminescence from Single Graphene Nanoribbon Junctions published pages: 175-181, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.7b03797	Nano Letters 18/1	2019-07-25
2017	Alberto Quintana, Jin Zhang, Eloy Isarain-ChÃ¡vez, Enric MenÃ©ndez, RamÃ³n Cuadrado, Roberto Robles, Maria Dolors BarÃ³, Miguel Guerrero, Salvador PanÃ©, Bradley J. Nelson, Carlos Maria MÃ¼ller, Pablo OrdejÃ³n, Josep NoguÃ©s, Eva Pellicer, Jordi Sort Voltage-Induced Coercivity Reduction in Nanoporous Alloy Films: A Boost toward Energy-Efficient Magnetic Actuation published pages: 1701904, ISSN: 1616-301X, DOI: 10.1002/adfm.201701904	Advanced Functional Materials 27/32	2019-07-25
2017	Joshua Romero, Everett Phillips, Gregory Ruetsch, Massimiliano Fatica, Filippo Spiga, Paolo Giannozzi A Performance Study of Quantum ESPRESSOâ€™s PWscf Code on Multi-core and GPU Systems published pages: 67-87, ISSN: , DOI: 10.1007/978-3-319-72971-8_4		2019-07-25
2018	Hsiao-Yi Chen, Maurizia Palummo, Davide Sangalli, Marco Bernardi Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides published pages: , ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.8b01114	Nano Letters	2019-07-25
2017	Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius GraÅ¾ulis, Giovanni Pizzi A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD published pages: , ISSN: 1758-2946, DOI: 10.1186/s13321-017-0242-y	Journal of Cheminformatics 9/1	2019-07-25
2016	M. Rosa, M. Micciarelli, A. Laio, S. Baroni Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost published pages: 4385-4389, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b00470	Journal of Chemical Theory and Computation 12	2019-07-25
2017	Alejandro Molina-SÃ¡nchez, Davide Sangalli, Ludger Wirtz, Andrea Marini Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe 2 published pages: 4549-4555, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.7b00175	Nano Letters 17/8	2019-07-25
2017	Mauro Palumbo, Andrea Dal Corso Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi-harmonic approximation published pages: , ISSN: 0370-1972, DOI: 10.1002/pssb.201700101	physica status solidi (b) 254/9	2019-07-25
2015	Perfetto, E., Sangalli, D., Marini, A., Stefanucci, G. Nonequilibrium Bethe-Salpeter equation for transient photoabsorption spectroscopy published pages: 205304, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.92.205304	Physical Review B - Condensed Matter and Materials Physics 92	2019-07-25
2016	Molina-SÃ¡nchez, A., Palummo, M., Marini, A., Wirtz, L. Temperature-dependent excitonic effects in the optical properties of single-layer MoS2 published pages: 155435, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.93.155435	Physical Review B - Condensed Matter and Materials Physics 93	2019-07-25
2016	Wenming Sun, Daniele Varsano, Rosa Di Felice Effects of G-Quadruplex Topology on Electronic Transfer Integrals published pages: 184, ISSN: 2079-4991, DOI: 10.3390/nano6100184	Nanomaterials 6/10	2019-07-25
2016	De Melo, P.M.M.C., Marini, A. Unified theory of quantized electrons, phonons, and photons out of equilibrium: A simplified ab initio approach based on the generalized Baym-Kadanoff ansatz published pages: 155102, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.93.155102	Physical Review B - Condensed Matter and Materials Physics 93	2019-07-25
2017	Sergio Illera, Miguel Pruneda, Luciano Colombo, Pablo OrdejÃ³n Thermal and transport properties of pristine single-layer hexagonal boron nitride: A first principles investigation published pages: , ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.1.044006	Physical Review Materials 1/4	2019-07-25
2017	Stephan Mohr, William Dawson, Michael Wagner, Damien Caliste, Takahito Nakajima, Luigi Genovese Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library published pages: 4684-4698, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00348	Journal of Chemical Theory and Computation 13/10	2019-07-25
2016	Adam Gali, TamÃ¡s DemjÃ¡n, MÃ¡rton VÃ¶rÃ¶s, GergÅ‘ Thiering, Elena Cannuccia, Andrea Marini Electronâ€“vibration coupling induced renormalization in the photoemission spectrum of diamondoids published pages: 11327, ISSN: 2041-1723, DOI: 10.1038/ncomms11327	Nature Communications 7	2019-07-25
2017	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 GarcÃa de Abajo, Hui Zhang, Peter Nordlander How To Identify Plasmons from the Optical Response of Nanostructures published pages: 7321-7335, ISSN: 1936-0851, DOI: 10.1021/acsnano.7b03421	ACS Nano 11/7	2019-07-25
2016	E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci First-principles approach to excitons in time-resolved and angle-resolved photoemission spectra published pages: 245303, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.94.245303	PHYSICAL REVIEW B 94	2019-07-25
2017	FrÃ©dÃ©ric Bonell, Marc G. Cuxart, Kenan Song, Roberto Robles, Pablo OrdejÃ³n, Stephan Roche, Aitor Mugarza, Sergio O. Valenzuela Growth of Twin-Free and Low-Doped Topological Insulators on BaF 2 (111) published pages: 4655-4660, ISSN: 1528-7483, DOI: 10.1021/acs.cgd.7b00525	Crystal Growth & Design 17/9	2019-07-25
2017	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 MÃ¼llen, Roberto Biagi, Valentina De Renzi, Deborah Prezzi, Alice Ruini, Andrea Ferretti Probing optical excitations in chevron-like armchair graphene nanoribbons published pages: 18326-18333, ISSN: 2040-3364, DOI: 10.1039/C7NR06175G	Nanoscale 9/46	2019-07-25
2017	Veronika Obersteiner, Georg Huhs, Nick Papior, Egbert Zojer Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters published pages: 7350-7357, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.7b03066	Nano Letters 17/12	2019-07-25
2017	Loris Ercole, Aris Marcolongo, Stefano Baroni Accurate thermal conductivities from optimally short molecular dynamics simulations published pages: , ISSN: 2045-2322, DOI: 10.1038/s41598-017-15843-2	Scientific Reports 7/1	2019-07-25
2016	Attaccalite, C.; D. Sangalli; Gruning, M. Dielectrics in a time-dependent electric field: a real-time approach based on density-polarization functional theory published pages: 75154, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.94.035149	Physical Review B - Condensed Matter and Materials Physics 94	2019-07-25
2018	Stephan Mohr, Marc Eixarch, Maximilian Amsler, Mervi J. Mantsinen, Luigi Genovese Linear scaling DFT calculations for large tungsten systems using an optimized local basis published pages: , ISSN: 2352-1791, DOI: 10.1016/j.nme.2018.01.002	Nuclear Materials and Energy	2019-07-25
2016	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 Photo-induced bandgap renormalization governs the ultrafast response of single-layer MoS2 published pages: 1182-1188, ISSN: 1936-0851, DOI: 10.1021/acsnano.5b06488	ACS Nano 10	2019-07-25
2017	T. Rangel, A. Ferretti, V. Olevano, G.-M. Rignanese Many-body correlations and coupling in benzene-dithiol junctions published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.95.115137	Physical Review B 95/11	2019-07-25
2017	Papior, N., Lorente, N., Frederiksen, T., GarcÃa, A., Brandbyge, M. Improvements on non-equilibrium and transport Green function techniques: The next-generation TRANSIESTA published pages: 8-24, ISSN: 0010-4655, DOI: 10.1016/j.cpc.2016.09.022	Computer Physics Communications 212	2019-07-25
2018	Alberto GarcÃa, Matthieu J. Verstraete, Yann Pouillon, Javier Junquera The psml format and library for norm-conserving pseudopotential data curation and interoperability published pages: 51-71, ISSN: 0010-4655, DOI: 10.1016/j.cpc.2018.02.011	Computer Physics Communications 227	2019-07-25
2018	Ivan Marri, Elena Degoli, Stefano Ossicini First Principle Studies of B and P Doped Si Nanocrystals published pages: 1700414, ISSN: 1862-6300, DOI: 10.1002/pssa.201700414	physica status solidi (a) 215/3	2019-07-25
2017	Ivan Marri, Elena Degoli, Stefano Ossicini Doped and codoped silicon nanocrystals: The role of surfaces and interfaces published pages: 375-408, ISSN: 0079-6816, DOI: 10.1016/j.progsurf.2017.07.003	Progress in Surface Science 92/4	2019-07-25
2017	P. Gargiani, R. Cuadrado, H. B. Vasili, M. Pruneda, M. Valvidares Graphene-based synthetic antiferromagnets and ferrimagnets published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-017-00825-9	Nature Communications 8/1	2019-07-25
2018	M. R. RodrÃguez-Laguna, A. Castro-Alvarez, M. Sledzinska, J. Maire, F. Costanzo, B. Ensing, M. Pruneda, P. OrdejÃ³n, C. M. Sotomayor Torres, P. GÃ³mez-Romero, E. ChÃ¡vez-Ãngel Mechanisms behind the enhancement of thermal properties of graphene nanofluids published pages: 15402-15409, ISSN: 2040-3364, DOI: 10.1039/C8NR02762E	Nanoscale 10/32	2019-07-25
2016	Timrov, I., Micciarelli, M., Rosa, M., Calzolari, A., Baroni, S. Multimodel Approach to the Optical Properties of Molecular Dyes in Solution published pages: 4423-4429, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b00417	Journal of Chemical Theory and Computation 12	2019-07-25
2016	D. Sangalli, S. Dal Conte, C. Manzoni, G. Cerullo, A. Marini Nonequilibrium optical properties in semiconductors from first principles: A combined theoretical and experimental study of bulk silicon published pages: 195205, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.93.195205	Physical Review B - Condensed Matter and Materials Physics 94	2019-07-25
2018	Antimo Marrazzo, Marco Gibertini, Davide Campi, Nicolas Mounet, Nicola Marzari Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator published pages: , ISSN: 0031-9007, DOI: 10.1103/PhysRevLett.120.117701	Physical Review Letters 120/11	2019-07-25
2017	Emanuele Coccia, Daniele Varsano, Leonardo Guidoni Theoretical S 1 â† S 0 Absorption Energies of the Anionic Forms of Oxyluciferin by Variational Monte Carlo and Many-Body Greenâ€™s Function Theory published pages: 4357-4367, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00505	Journal of Chemical Theory and Computation 13/9	2019-07-25
2017	Davide Sangalli, J. A. Berger, Claudio Attaccalite, Myrta GrÃ¼ning, Pina Romaniello Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies published pages: , ISSN: 0370-1972, DOI: 10.1103/PhysRevB.95.155203	Physical Review B 95/15	2019-07-25
2016	Pedro Miguel M. C. de Melo, Andrea Marini Lamb shift of the Dirac cone of graphene published pages: 43001, ISSN: 0295-5075, DOI: 10.1209/0295-5075/116/43001	EPL (Europhysics Letters) 116/4	2019-07-25
2017	Giuseppe Sansone, Andrea Ferretti, Lorenzo Maschio Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals published pages: 114101, ISSN: 0021-9606, DOI: 10.1063/1.4986398	The Journal of Chemical Physics 147/11	2019-07-25
2017	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 KÃ¼Ã§Ã¼kbenli, M Lazzeri, M Marsili, N Marzari, F Mauri, N L Nguyen, Advanced capabilities for materials modelling with Quantum ESPRESSO published pages: 465901, ISSN: 0953-8984, DOI: 10.1088/1361-648X/aa8f79	Journal of Physics: Condensed Matter 29/46	2019-07-25
2018	Davide Sangalli, Enrico Perfetto, Gianluca Stefanucci, Andrea Marini An ab-initio approach to describe coherent and non-coherent exciton dynamics published pages: , ISSN: 1434-6028, DOI: 10.1140/epjb/e2018-90126-5	The European Physical Journal B 91/8	2019-07-25
2018	F. Covito, E. Perfetto, A. Rubio, G. Stefanucci Real-time dynamics of Auger wave packets and decays in ultrafast charge migration processes published pages: , ISSN: 2469-9926, DOI: 10.1103/PhysRevA.97.061401	Physical Review A 97/6	2019-07-25
2018	Bogdan Guster, Enric Canadell, Miguel Pruneda, Pablo OrdejÃ³n First principles analysis of the CDW instability of single-layer 1 T -TiSe 2 and its evolution with charge carrier density published pages: 25024, ISSN: 2053-1583, DOI: 10.1088/2053-1583/aab568	2D Materials 5/2	2019-07-25
2017	Ivan Marri Marco Govoni Stefano Ossicini Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation published pages: , ISSN: 1862-6351, DOI: 10.1002/pssc.201700198	Physica Status solidi C	2019-07-25
2018	Ivan Marri, Stefano Ossicini First-principle investigations of carrier multiplication in Si nanocrystals: A short review published pages: 20002, ISSN: , DOI: 10.1063/1.5047756	AIP Conference Proceedings volume 1989	2019-07-25
2018	M. Hopjan, G. Stefanucci, E. Perfetto, C. Verdozzi Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green\'s functions published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.98.041405	Physical Review B 98/4	2019-07-25
2017	Gustavo T. Feliciano, Carlos Sanz-Navarro, Mauricio Domingues Coutinho-Neto, Pablo OrdejÃ³n, Ralph H. Scheicher, Alexandre Reily Rocha Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach published pages: 485-492, ISSN: 1520-6106, DOI: 10.1021/acs.jpcb.7b03475	The Journal of Physical Chemistry B 122/2	2019-07-25
2018	Salvio SuÃ¡rez-GarcÃa, Nayarassery N. Adarsh, GÃ¡bor MolnÃ¡r, Azzedine Bousseksou, Yann Garcia, Marinela M. DÃ®rtu, Javier Saiz-Poseu, Roberto Robles, Pablo OrdejÃ³n, Daniel Ruiz-Molina Spin-Crossover in an Exfoliated 2D Coordination Polymer and Its Implementation in Thermochromic Films published pages: 2662-2668, ISSN: 2574-0970, DOI: 10.1021/acsanm.8b00341	ACS Applied Nano Materials 1/6	2019-07-25
2018	Mauro Brotons-Gisbert, Alfredo Segura, Roberto Robles, Enric Canadell, Pablo OrdejÃ³n, Juan F. SÃ¡nchez-Royo Optical and electronic properties of 2 H âˆ’ Mo S 2 under pressure: Revealing the spin-polarized nature of bulk electronic bands published pages: , ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.2.054602	Physical Review Materials 2/5	2019-07-25

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