Artigos com autorizações de acesso público - Stefano de GironcoliSaiba mais
Não disponíveis em nenhum local: 2
From borophene polymorphs towards a single honeycomb borophane phase: reduction of hexagonal boron layers on Al (111)
P Biasin, M Safari, E Ghidorsi, S Baronio, M Scardamaglia, ...
Nanoscale 15 (45), 18407-18414, 2023
Autorizações: Swedish Research Council for Environment, Agricultural Sciences and Spatial …
Growth and Redox Properties of Boron on Al(111): Competing Affinities in the Case of Honeycomb AlB2
P Biasin, M Safari, E Ghidorsi, S Baronio, M Scardamaglia, ...
ACS nano, 2024
Autorizações: Swedish Research Council for Environment, Agricultural Sciences and Spatial …
Disponíveis em algum local: 33
Advanced capabilities for materials modelling with Quantum ESPRESSO
P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of physics: Condensed matter 29 (46), 465901, 2017
Autorizações: US National Science Foundation, US Department of Energy, Swiss National …
Quantum ESPRESSO toward the exascale
P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ...
The Journal of chemical physics 152 (15), 2020
Autorizações: Swiss National Science Foundation, US National Institutes of Health
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
Autorizações: US National Science Foundation, US Department of Energy, Swiss National …
Vibrational properties of MnO and NiO from DFT -based density functional perturbation theory
A Floris, S de Gironcoli, EKU Gross, M Cococcioni
Physical Review B—Condensed Matter and Materials Physics 84 (16), 161102, 2011
Autorizações: German Research Foundation
Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
G Miceli, S de Gironcoli, A Pasquarello
The Journal of chemical physics 142 (3), 2015
Autorizações: Swiss National Science Foundation, US National Institutes of Health
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
A Floris, I Timrov, B Himmetoglu, N Marzari, S de Gironcoli, M Cococcioni
Physical Review B 101 (6), 064305, 2020
Autorizações: Swiss National Science Foundation, German Research Foundation, Government of …
Correlation energy within exact-exchange adiabatic connection fluctuation-dissipation theory: Systematic development and simple approximations
N Colonna, M Hellgren, S de Gironcoli
Physical Review B 90 (12), 125150, 2014
Autorizações: Government of Italy
Nano-scale corrugations in graphene: a density functional theory study of structure, electronic properties and hydrogenation
A Rossi, S Piccinin, V Pellegrini, S de Gironcoli, V Tozzini
The Journal of Physical Chemistry C 119 (14), 7900-7910, 2015
Autorizações: Government of Italy
Data-driven simulation and characterisation of gold nanoparticle melting
C Zeni, K Rossi, T Pavloudis, J Kioseoglou, S de Gironcoli, RE Palmer, ...
Nature Communications 12 (1), 6056, 2021
Autorizações: UK Engineering and Physical Sciences Research Council, European Commission
A systematic approach to generating accurate neural network potentials: The case of carbon
Y Shaidu, E Küçükbenli, R Lot, F Pellegrini, E Kaxiras, S de Gironcoli
npj Computational Materials 7 (1), 52, 2021
Autorizações: US National Science Foundation, US Department of Energy, European Commission …
Finding reaction pathways and transition states: r-ARTn and d-ARTn as an efficient and versatile alternative to string approaches
A Jay, C Huet, N Salles, M Gunde, L Martin-Samos, N Richard, G Landa, ...
Journal of Chemical Theory and Computation 16 (10), 6726-6734, 2020
Autorizações: Natural Sciences and Engineering Research Council of Canada
Complete 13C NMR Chemical Shifts Assignment for Cholesterol Crystals by Combined CP-MAS Spectral Editing and ab Initio GIPAW Calculations with Dispersion …
E Küçükbenli, K Sonkar, N Sinha, S de Gironcoli
The Journal of Physical Chemistry A 116 (14), 3765-3769, 2012
Autorizações: Council of Scientific and Industrial Research, India, Department of …
The CECAM electronic structure library and the modular software development paradigm
MJT Oliveira, N Papior, Y Pouillon, V Blum, E Artacho, D Caliste, ...
The Journal of chemical physics 153 (2), 2020
Autorizações: US National Science Foundation, German Research Foundation, UK Engineering …
ζ-Glycine: insight into the mechanism of a polymorphic phase transition
CL Bull, G Flowitt-Hill, S De Gironcoli, E Küçükbenli, S Parsons, CH Pham, ...
IUCrJ 4 (5), 569-574, 2017
Autorizações: US Department of Energy, UK Engineering and Physical Sciences Research …
Molecular bonding with the RPAx: From weak dispersion forces to strong correlation
N Colonna, M Hellgren, S De Gironcoli
Physical Review B 93 (19), 195108, 2016
Autorizações: Government of Italy
Photoactivated processes in optical fibers: generation and conversion mechanisms of twofold coordinated Si and Ge atoms
L Giacomazzi, L Martin-Samos, A Boukenter, Y Ouerdane, S Girard, ...
Nanotechnology 28 (19), 195202, 2017
Autorizações: Government of Italy
Compact atomic descriptors enable accurate predictions via linear models
C Zeni, K Rossi, A Glielmo, S De Gironcoli
The Journal of Chemical Physics 154 (22), 2021
Autorizações: European Commission
Phonons in nonlocal van der Waals density functional theory
R Sabatini, E Küçükbenli, CH Pham, S de Gironcoli
Physical Review B 93 (23), 235120, 2016
Autorizações: Government of Italy
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