Emine Kucukbenli
TitleCited byYear
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
5512017
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
3292016
v.; Speybroeck, VV; Wills, JM; Yates, JR; Zhang, G.-X.; Cottenier, S
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351, 6280, 2016
1072016
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
542012
Ab initio 27 Al NMR chemical shifts and quadrupolar parameters for Al 2 O 3 phases and their precursors
AR Ferreira, E Küçükbenli, AA Leitão, S de Gironcoli
Physical Review B 84 (23), 235119, 2011
472011
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
252012
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
232013
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
142014
Science 351, aad3000 (2016)
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
CAS PubMed Article, 0
11
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
62017
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
42016
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
12018
Nuclear Magnetic Resonance Study of Complex Molecular Crystals From First Principles: Case of Cholesterol
E Kucukbenli
SISSA, 2011
12011
PANNA: Properties from Artificial Neural Network Architectures
R Lot, F Pellegrini, Y Shaidu, E Kucukbenli
arXiv preprint arXiv:1907.03055, 2019
2019
Lithium Interaction with Graphene Materials at Finite Temperature
Y Shaidu, E Kucukbenli, S de Gironcoli
APS Meeting Abstracts, 2019
2019
Machine Learning and Crystal Structure Prediction of Molecular Crystals
R Lot, F Pellegrini, Y Shaidu, E Kucukbenli
APS Meeting Abstracts, 2019
2019
QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization
P Giannozzi, O Andreussi, S Baroni, N Bonini, T Brumme, O Bunau, ...
Astrophysics Source Code Library, 2018
2018
Crystal Structure Prediction of Molecular Crystals from First Principles: Are we there yet?
CH Pham, E Kucukbenli, S de Gironcoli
arXiv preprint arXiv:1605.00733, 2016
2016
Ab initio NMR Confirmed Evolutionary Structure Prediction for Organic Molecular Crystals
CH Pham, E Kucukbenli, S de Gironcoli
APS March Meeting Abstracts, 2015
2015
Determination of NMR chemical shifts for cholesterol crystals from first-principles
E Kucukbenli, S de Gironcoli
Bulletin of the American Physical Society 56, 2011
2011
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Articles 1–20