| 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 | 7037 | 2017 |
| 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 | 1291 | 2016 |
| Structural evolution of amino acid crystals under stress from a non-empirical density functional R Sabatini, E Küçükbenli, B Kolb, T Thonhauser, S De Gironcoli Journal of Physics: Condensed Matter 24 (42), 424209, 2012 | 100 | 2012 |
| Ab initio Al NMR chemical shifts and quadrupolar parameters for AlO phases and their precursors AR Ferreira, E Küçükbenli, AA Leitao, S de Gironcoli Physical Review B—Condensed Matter and Materials Physics 84 (23), 235119, 2011 | 67 | 2011 |
| Development of robust neural-network interatomic potential for molten salt QJ Li, E Küçükbenli, S Lam, B Khaykovich, E Kaxiras, J Li Cell Reports Physical Science 2 (3), 2021 | 65 | 2021 |
| L. Paula o, CJ Pickard, W. Poelmans, MIJ Probert, K. Refson, M. Richter, G K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... M. Rignanese, S. Saha, M. Sche ler, M. Schlipf, K. Schwarz, S. Sharma, F …, 2016 | 63 | 2016 |
| Panna: Properties from artificial neural network architectures R Lot, F Pellegrini, Y Shaidu, E Küçükbenli Computer Physics Communications 256, 107402, 2020 | 58 | 2020 |
| Projector augmented-wave and all-electron calculations across the periodic table: a comparison of structural and energetic properties E Kucukbenli, M Monni, BI Adetunji, X Ge, GA Adebayo, N Marzari, ... arXiv preprint arXiv:1404.3015, 2014 | 56 | 2014 |
| Structural models of activated γ-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations AR Ferreira, E Küçükbenli, S De Gironcoli, WF Souza, SSX Chiaro, ... Chemical Physics 423, 62-72, 2013 | 39 | 2013 |
| 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 | 34 | 2012 |
| 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 | 30 | 2017 |
| 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 | 28 | 2021 |
| 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 | 28 | 2020 |
| 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 | 19 | 2016 |
| Lithium adsorption on graphene at finite temperature Y Shaidu, E Kucukbenli, S De Gironcoli The Journal of Physical Chemistry C 122 (36), 20800-20808, 2018 | 15 | 2018 |
| Domain-dependent surface adhesion in twisted few-layer graphene: Platform for moiré-assisted chemistry V Hsieh, D Halbertal, NR Finney, Z Zhu, E Gerber, M Pizzochero, ... Nano Letters 23 (8), 3137-3143, 2023 | 8 | 2023 |
| PANNA 2.0: Efficient neural network interatomic potentials and new architectures F Pellegrini, R Lot, Y Shaidu, E Küçükbenli The Journal of Chemical Physics 159 (8), 2023 | 6 | 2023 |
| dela Roza P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ... AO, 0 | 6 | |
| Science 351, aad3000 (2016) K Lejaeghere, G Bihlmayer, T Björkman Crossref, ISI, 0 | 3 | |
| Incorporating long-range electrostatics in neural network potentials via variational charge equilibration from shortsighted ingredients Y Shaidu, F Pellegrini, E Küçükbenli, R Lot, S de Gironcoli npj Computational Materials 10 (1), 47, 2024 | 2 | 2024 |
Stefano de GironcoliInternational School for Advanced Studies (SISSA), TriesteVerified email at sissa.it
