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The CECAM electronic structure library and the modular software development paradigm.
J Chem Phys. 2020 Jul 14;153(2):024117. doi: 10.1063/5.0012901.
J Chem Phys. 2020.
PMID: 32668924
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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Reproducibility in density functional theory calculations of solids.
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S.
Lejaeghere K, et al. Among authors: kucukbenli e.
Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.
Science. 2016.
PMID: 27013736
Free article.
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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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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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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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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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