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Reproducibility in density functional theory calculations of solids.
Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.
Science. 2016.
PMID: 27013736
Free article.
Structural evolution of amino acid crystals under stress from a non-empirical density functional.
Sabatini R, Küçükbenli E, Kolb B, Thonhauser T, de Gironcoli S.
Sabatini R, et al. Among authors: kucukbenli e.
J Phys Condens Matter. 2012 Oct 24;24(42):424209. doi: 10.1088/0953-8984/24/42/424209. Epub 2012 Oct 3.
J Phys Condens Matter. 2012.
PMID: 23032667
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Complete 13C NMR chemical shifts assignment for cholesterol crystals by combined CP-MAS spectral editing and ab initio GIPAW calculations with dispersion forces.
Küçükbenli E, Sonkar K, Sinha N, de Gironcoli S.
Küçükbenli E, et al.
J Phys Chem A. 2012 Apr 12;116(14):3765-9. doi: 10.1021/jp3019974. Epub 2012 Mar 27.
J Phys Chem A. 2012.
PMID: 22424177
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Advanced capabilities for materials modelling with Quantum ESPRESSO.
Giannozzi P, Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio RA Jr, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko HY, Kokalj A, Küçükbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen NL, Nguyen HV, Otero-de-la-Roza A, Paulatto L, Poncé S, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen AP, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S.
Giannozzi P, et al. Among authors: kucukbenli e.
J Phys Condens Matter. 2017 Nov 22;29(46):465901. doi: 10.1088/1361-648X/aa8f79. Epub 2017 Oct 24.
J Phys Condens Matter. 2017.
PMID: 29064822
Free article.
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The CECAM electronic structure library and the modular software development paradigm.
Oliveira MJT, Papior N, Pouillon Y, Blum V, Artacho E, Caliste D, Corsetti F, de Gironcoli S, Elena AM, García A, García-Suárez VM, Genovese L, Huhn WP, Huhs G, Kokott S, Küçükbenli E, Larsen AH, Lazzaro A, Lebedeva IV, Li Y, López-Durán D, López-Tarifa P, Lüders M, Marques MAL, Minar J, Mohr S, Mostofi AA, O'Cais A, Payne MC, Ruh T, Smith DGA, Soler JM, Strubbe DA, Tancogne-Dejean N, Tildesley D, Torrent M, Yu VW.
Oliveira MJT, et al. Among authors: kucukbenli e.
J Chem Phys. 2020 Jul 14;153(2):024117. doi: 10.1063/5.0012901.
J Chem Phys. 2020.
PMID: 32668924
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ζ-Glycine: insight into the mechanism of a polymorphic phase transition.
Bull CL, Flowitt-Hill G, de Gironcoli S, Küçükbenli E, Parsons S, Pham CH, Playford HY, Tucker MG.
Bull CL, et al. Among authors: kucukbenli e.
IUCrJ. 2017 Sep 1;4(Pt 5):569-574. doi: 10.1107/S205225251701096X. eCollection 2017 Sep 1.
IUCrJ. 2017.
PMID: 28989714
Free PMC article.
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PANNA 2.0: Efficient neural network interatomic potentials and new architectures.
Pellegrini F, Lot R, Shaidu Y, Küçükbenli E.
Pellegrini F, et al. Among authors: kucukbenli e.
J Chem Phys. 2023 Aug 28;159(8):084117. doi: 10.1063/5.0158075.
J Chem Phys. 2023.
PMID: 37646370
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Domain-Dependent Surface Adhesion in Twisted Few-Layer Graphene: Platform for Moiré-Assisted Chemistry.
Hsieh V, Halbertal D, Finney NR, Zhu Z, Gerber E, Pizzochero M, Kucukbenli E, Schleder GR, Angeli M, Watanabe K, Taniguchi T, Kim EA, Kaxiras E, Hone J, Dean CR, Basov DN.
Hsieh V, et al. Among authors: kucukbenli e.
Nano Lett. 2023 Apr 26;23(8):3137-3143. doi: 10.1021/acs.nanolett.2c04137. Epub 2023 Apr 10.
Nano Lett. 2023.
PMID: 37036942
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