PANNA: Properties from Artificial Neural Network Architectures
Lot, Ruggero, Pellegrini, Franco, Shaidu, Yusuf, Küçükbenli, Emine
Published in Computer physics communications (01.11.2020)
Published in Computer physics communications (01.11.2020)
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Journal Article
Guest editorial: Special Topic on software for atomistic machine learning
Rupp, Matthias, Küçükbenli, Emine, Csányi, Gábor
Published in The Journal of chemical physics (14.08.2024)
Published in The Journal of chemical physics (14.08.2024)
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Journal Article
Neural network interatomic potentials for open surface nano-mechanics applications
Naghdi, Amirhossein D., Pellegrini, Franco, Küçükbenli, Emine, Massa, Dario, Dominguez–Gutierrez, F. Javier, Kaxiras, Efthimios, Papanikolaou, Stefanos
Published in Acta materialia (15.09.2024)
Published in Acta materialia (15.09.2024)
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Journal Article
Development of robust neural-network interatomic potential for molten salt
Li, Qing-Jie, Küçükbenli, Emine, Lam, Stephen, Khaykovich, Boris, Kaxiras, Efthimios, Li, Ju
Published in Cell reports physical science (24.03.2021)
Published in Cell reports physical science (24.03.2021)
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Journal Article
Incorporating long-range electrostatics in neural network potentials via variational charge equilibration from shortsighted ingredients
Shaidu, Yusuf, Pellegrini, Franco, Küçükbenli, Emine, Lot, Ruggero, de Gironcoli, Stefano
Published in npj computational materials (04.03.2024)
Published in npj computational materials (04.03.2024)
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Journal Article
Lithium Adsorption on Graphene at Finite Temperature
Shaidu, Yusuf, Küçükbenli, Emine, de Gironcoli, Stefano
Published in Journal of physical chemistry. C (13.09.2018)
Published in Journal of physical chemistry. C (13.09.2018)
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Journal Article
ζ-Glycine: insight into the mechanism of a polymorphic phase transition
Bull, Craig L, Flowitt-Hill, Giles, de Gironcoli, Stefano, Küçükbenli, Emine, Parsons, Simon, Pham, Cong Huy, Playford, Helen Y, Tucker, Matthew G
Published in IUCrJ (01.09.2017)
Published in IUCrJ (01.09.2017)
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Journal Article
Complete 13C NMR Chemical Shifts Assignment for Cholesterol Crystals by Combined CP-MAS Spectral Editing and ab Initio GIPAW Calculations with Dispersion Forces
Küçükbenli, Emine, Sonkar, Kanchan, Sinha, Neeraj, de Gironcoli, Stefano
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.04.2012)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.04.2012)
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Journal Article
Domain-Dependent Surface Adhesion in Twisted Few-Layer Graphene: Platform for Moiré-Assisted Chemistry
Hsieh, Valerie, Halbertal, Dorri, Finney, Nathan R., Zhu, Ziyan, Gerber, Eli, Pizzochero, Michele, Kucukbenli, Emine, Schleder, Gabriel R., Angeli, Mattia, Watanabe, Kenji, Taniguchi, Takashi, Kim, Eun-Ah, Kaxiras, Efthimios, Hone, James, Dean, Cory R., Basov, D. N.
Published in Nano letters (26.04.2023)
Published in Nano letters (26.04.2023)
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Journal Article
Glycine: insight into the mechanism of a polymorphic phase transition
Bull, Craig L, Flowitt-Hill, Giles, de Gironcoli, Stefano, Kucukbenli, Emine, Parsons, Simon, Pham, Cong Huy, Playford, Helen Y, Tucker, Matthew G
Published in IUCrJ (01.09.2017)
Published in IUCrJ (01.09.2017)
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Journal Article
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, R A, Ferretti, A, Floris, A, Fratesi, G, Fugallo, G, Gebauer, R, Gerstmann, U, Giustino, F, Gorni, T, Jia, J, Kawamura, M, Ko, H-Y, Kokalj, A, Küçükbenli, E, Lazzeri, M, Marsili, M, Marzari, N, Mauri, F, Nguyen, N L, Nguyen, H-V, Otero-de-la-Roza, A, Paulatto, L, Poncé, S, Rocca, D, Sabatini, R, Santra, B, Schlipf, M, Seitsonen, A P, Smogunov, A, Timrov, I, Thonhauser, T, Umari, P, Vast, N, Wu, X, Baroni, S
Published in Journal of physics. Condensed matter (22.11.2017)
Published in Journal of physics. Condensed matter (22.11.2017)
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Journal Article
PANNA: Properties from Artificial Neural Network Architectures
Lot, Ruggero, Pellegrini, Franco, Shaidu, Yusuf, Küçükbenli, Emine
Published in Computer physics communications (30.05.2020)
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Published in Computer physics communications (30.05.2020)
Journal Article
Reproducibility in density functional theory calculations of solids
Lejaeghere, Kurt, Bihlmayer, Gustav, Björkman, Torbjörn, Blaha, Peter, Blügel, Stefan, Blum, Volker, Caliste, Damien, Castelli, Ivano E., Clark, Stewart J., Dal Corso, Andrea, de Gironcoli, Stefano, Deutsch, Thierry, Dewhurst, John Kay, Di Marco, Igor, Draxl, Claudia, Dułak, Marcin, Eriksson, Olle, Flores-Livas, José A., Garrity, Kevin F., Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Goedecker, Stefan, Gonze, Xavier, Grånäs, Oscar, Gross, E. K. U., Gulans, Andris, Gygi, François, Hamann, D. R., Hasnip, Phil J., Holzwarth, N. A. W., Iuşan, Diana, Jochym, Dominik B., Jollet, François, Jones, Daniel, Kresse, Georg, Koepernik, Klaus, Küçükbenli, Emine, Kvashnin, Yaroslav O., Locht, Inka L. M., Lubeck, Sven, Marsman, Martijn, Marzari, Nicola, Nitzsche, Ulrike, Nordström, Lars, Ozaki, Taisuke, Paulatto, Lorenzo, Pickard, Chris J., Poelmans, Ward, Probert, Matt I. J., Refson, Keith, Richter, Manuel, Rignanese, Gian-Marco, Saha, Santanu, Scheffler, Matthias, Schlipf, Martin, Schwarz, Karlheinz, Sharma, Sangeeta, Tavazza, Francesca, Thunström, Patrik, Tkatchenko, Alexandre, Torrent, Marc, Vanderbilt, David, van Setten, Michiel J., Van Speybroeck, Veronique, Wills, John M., Yates, Jonathan R., Zhang, Guo-Xu, Cottenier, Stefaan
Published in Science (American Association for the Advancement of Science) (25.03.2016)
Published in Science (American Association for the Advancement of Science) (25.03.2016)
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Journal Article
EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic Interpolants
Costa, Allan dos Santos, Mitnikov, Ilan, Pellegrini, Franco, Daigavane, Ameya, Geiger, Mario, Cao, Zhonglin, Kreis, Karsten, Smidt, Tess, Kucukbenli, Emine, Jacobson, Joseph
Year of Publication 12.10.2024
Year of Publication 12.10.2024
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Journal Article
PANNA: Properties from Artificial Neural Network Architectures
Lot, Ruggero, Pellegrini, Franco, Shaidu, Yusuf, Kucukbenli, Emine
Published in arXiv.org (06.07.2019)
Published in arXiv.org (06.07.2019)
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Paper
Journal Article
A Systematic Approach to Generating Accurate Neural Network Potentials: the Case of Carbon
Shaidu, Yusuf, Kucukbenli, Emine, Lot, Ruggero, Pellegrini, Franco, Kaxiras, Efthimios, de Gironcoli, Stefano
Year of Publication 09.11.2020
Year of Publication 09.11.2020
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Journal Article
Domain-dependent surface adhesion in twisted few-layer graphene: Platform for moir\'e-assisted chemistry
Hsieh, Valerie, Halbertal, Dorri, Finney, Nathan R, Zhu, Ziyan, Gerber, Eli, Pizzochero, Michele, Kucukbenli, Emine, Schleder, Gabriel R, Angeli, Mattia, Watanabe, Kenji, Taniguchi, Takashi, Kim, Eun-Ah, Kaxiras, Efthimios, Hone, James, Dean, Cory R, Basov, D. N
Year of Publication 19.10.2022
Year of Publication 19.10.2022
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