학술논문

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발행년	- (예 : 2010-2015)

Molecular Dynamics Simulations of Asphaltene Aggregation: Machine-Learning Identification of Representative Molecules, Molecular Polydispersity, and Inhibitor Performance

Academic Journal

Pétuya, R.; Bosoni, E.; Mohr, S.; Punase, A.; de Oliveira Filho, A.P.; Wylde, J.J.; Sarria, J.; Purkayastha, N.

In: ACS Omega. (ACS Omega, 7 February 2023, 8(5):4862-4877)

OA (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

Predicting the Glass Transition Temperature of Biopolymers via High-Throughput Molecular Dynamics Simulations and Machine Learning

Academic Journal

Martí, D.; Pétuya, R.; Bosoni, E.; Mohr, S.; Dublanchet, A.-C.; Léonforte, F.

In: ACS Applied Polymer Materials. (ACS Applied Polymer Materials, 2023)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Academic Journal

Bosoni, E.; Dikan, V.; Garcia, A.; Beal, L.; Degomme, A.; Genovese, L.; Bercx, M.; Eimre, K.; Huber, S.P.; Marzari, N.; Yu, J.; Zadoks, A.; Pizzi, G.; Blaha, P.; Madsen, G.K.H.; Ruh, T.; Blügel, S.; Bröder, J.; Janssen, H.; Michalicek, G.; Wortmann, D.; Callsen, M.; Cottenier, S.; Sluydts, M.; Vanpoucke, D.E.P.; Lejaeghere, K.; Flage-Larsen, E.; Fornari, M.; Giantomassi, M.; Petretto, G.; Poncé, S.; Rignanese, G.-M.; Kastlunger, G.; Vijay, S.; Krack, M.; Kresse, G.; Marsman, M.; Wolloch, M.; Kühne, T.D.; Mirhosseini, H.; Müller, T.M.A.; Pickard, C.J.; Rubel, O.; Yakutovich, A.V.; Zhu, B.

In: Nature Reviews Physics. (Nature Reviews Physics, 2023)

Web of Science JCR 저널정보 Scopus Find it@PNU

Complex band structure with non-orthogonal basis set: Analytical properties and implementation in the SIESTA code

Academic Journal

Bosoni, E.; Sanvito, S.

In: Journal of Physics Condensed Matter. (Journal of Physics Condensed Matter, 9 March 2022, 34(10))

Full Text (IOP Science) Full Text (IOP) Web of Science JCR 저널정보 Scopus Find it@PNU

Common workflows for computing material properties using different quantum engines

Academic Journal

Huber, S.P.; Bercx, M.; Poncé, S.; Sewell, C.J.; Uhrin, M.; Yakutovich, A.V.; Zadoks, A.; Marzari, N.; Pizzi, G.; Bosoni, E.; Dikan, V.; Garcia, A.; Bröder, J.; Tseplyaev, V.; Wortmann, D.; Degomme, A.; Genovese, L.; Eimre, K.; Flage-Larsen, E.; Gresch, D.; Johnston, C.; Petretto, G.; Rignanese, G.-M.; Smit, B.; Zarabadi-Poor, P.; Zhu, B.

In: npj Computational Materials. (npj Computational Materials, December 2021, 7(1))

Full Text (ProQuest Central) Web of Science JCR 저널정보 Scopus Find it@PNU

Atomistic simulations of thermal conductivity in GeTe nanowires

Academic Journal

Bosoni, E.; Campi, D.; Bernasconi, M.; Donadio, D.; Sosso, G.C.; Behler, J.

In: Journal of Physics D: Applied Physics. (Journal of Physics D: Applied Physics, 2020, 53(5))

Full Text (IOP Science) Full Text (IOP) Web of Science JCR 저널정보 Scopus Find it@PNU

Grüneisen parameters and thermal conductivity in the phase change compound GeTe

Academic Journal

Bosoni, E.; Sosso, G.C.; Bernasconi, M.

In: Journal of Computational Electronics. (Journal of Computational Electronics, 1 December 2017, 16(4):997-1002)

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Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires

Academic Journal

Gabardi, S.; Baldi, E.; Bosoni, E.; Campi, D.; Caravati, S.; Bernasconi, M.; Sosso, G.C.; Behler, J.

In: Journal of Physical Chemistry C. (Journal of Physical Chemistry C, 26 October 2017, 121(42):23827-23838)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

S iesta: Recent developments and applications

Academic Journal

García, A.; Bosoni, E.; Dikan, V.; Papior, N.; Akhtar, A.; Cuadrado, R.; García, S.; Illera, S.; Ordejón, P.; Pruneda, M.; Artacho, E.; Corsetti, F.; Lebedeva, I.; Ullah, R.; Brandimarte, P.; Sánchez-Portal, D.; Blum, V.; Yu, V.W.-Z.; Brandbyge, M.; Cerdá, J.I.; Ferrer, J.; García-Suárez, V.M.; Gale, J.; García-Fernández, P.; Pouillon, Y.; Junquera, J.; Huhs, G.; Mohr, S.; Korytár, R.; Koval, P.; Lin, L.; López-Tarifa, P.; Robles, R.; Mayo, S.G.; Soler, J.M.; Postnikov, A.

In: Journal of Chemical Physics. (Journal of Chemical Physics, 29 May 2020, 152(20))

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