Universitat Autònoma de Barcelona

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Universitat Autònoma de Barcelona	Encontrados 2 registros	La búsqueda tardó 0.01 segundos.

13 p, 1.2 MB

Pathway selection as a tool for crystal defect engineering : a case study with a functional coordination polymer / Abrishamkar, Afshin (ETH Zurich. Institute of Chemical and Bioengineering) ; Suárez García, Salvio (Institut Català de Nanociència i Nanotecnologia) ; Sevim, Semih (ETH Zurich. Institute of Chemical and Bioengineering) ; Sorrenti, Alessandro (ETH Zurich. Institute of Chemical and Bioengineering) ; Pons, Ramon (Institut de Química Avançada de Catalunya) ; Liu, Shi-Xia (Universitat Bern. Department of Chemistry and Biochemistry) ; Decurtins, Silvio (Universitat Bern. Department of Chemistry and Biochemistry) ; Aromi, Guillem (Universitat de Barcelona. Departament de Química Inorgànica i Orgànica) ; Aguilà, David (Universitat de Barcelona. Departament de Química Inorgànica i Orgànica) ; Pané i Vidal, Salvador (ETH Zürich. Institute of Robotics and Intelligent Systems) ; deMello, Andrew J. (ETH Zurich. Institute of Chemical and Bioengineering) ; Rotaru, Aurelian (Universitatea Stefan cel Mare din Suceava. Department of Electrical Engineering and Computer Science) ; Ruiz-Molina, Daniel (Institut Català de Nanociència i Nanotecnologia) ; Puigmarti-Luis, Josep (ETH Zurich. Institute of Chemical and Bioengineering)
New synthetic routes capable of achieving defect engineering of functional crystals through well-controlled pathway selection will spark new breakthroughs and advances towards unprecedented and unique functional materials and devices. [...]
2020 - DOI (Digital Object Identifier)

10.1016/j.apmt.2020.100632
Applied materials today, Vol. 20 (Sep. 2020) , art. 100632

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15 p, 4.1 MB

Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials / Mortazavi, Bohayra (Bauhaus-Universität Weimar. Institute of Structural Mechanics) ; Novikov, Ivan S. (University of Stuttgart) ; Podryabinkin, Evgeny V. (Skolkovo Institute of Science and Technology) ; Roche, Stephan (Institut Català de Nanociència i Nanotecnologia) ; Rabczuk, Timon (Tongji University) ; Shapeev, Alexander V. (Skolkovo Institute of Science and Technology) ; Zhuang, Xiaoying (Tongji University)
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for low-symmetry and nanoporous structures the computational cost quickly becomes very demanding. [...]
2020 - DOI (Digital Object Identifier)

10.1016/j.apmt.2020.100685
Applied materials today, Vol. 20 (September 2020) , art. 100685

Registro completo -

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