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
6591 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
1408 * 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
96 2012 Ab initio Al NMR chemical shifts and quadrupolar parameters for Al O phases and their precursorsAR Ferreira, E Küçükbenli, AA Leitao, S de Gironcoli
Physical Review B 84 (23), 235119, 2011
68 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
55 2021 PANNA: Properties from artificial neural network architectures R Lot, F Pellegrini, Y Shaidu, E Küçükbenli
Computer Physics Communications 256, 107402, 2020
54 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
52 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
41 2013 Complete 13 C 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
29 2017 Science 351, aad3000 (2016) K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Crossref, ISI, 0
28 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
26 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
26 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
18 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
14 2018 dela Roza P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
AO, 0
6 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
5 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
4 2023 A neural network interatomic potential for molten NaCl Q Li, E Kucukbenli, S Lam, B Khaykovich, E Kaxiras, J Li
Bulletin of the American Physical Society 65, 2020
2 2020 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), 1-12, 2024
1 2024