Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Natalia Bedoya-Martínez"'
Publikováno v:
Electronic Materials, Vol 2, Iss 3, Pp 370-381 (2021)
In this study, we undertake a Bayesian optimization of the Hubbard U parameters of wurtzite GaN and InN. The optimized Us are then tested within the Hubbard-corrected local density approximation (LDA+U) approach against standard density functional th
Externí odkaz:
https://doaj.org/article/61ee5ac6c85b4647865140cae9d6811d
Publikováno v:
Nanomaterials, Vol 12, Iss 13, p 2142 (2022)
Metal–organic frameworks (MOFs) are a highly versatile group of porous materials suitable for a broad range of applications, which often crucially depend on the MOFs’ heat transport properties. Nevertheless, detailed relationships between the che
Externí odkaz:
https://doaj.org/article/180abce8710846bdac09a165e0da66e8
Publikováno v:
2023 24th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE).
Autor:
Johannes P. Dürholt, Sandro Wieser, Natalia Bedoya-Martínez, Rochus Schmid, Egbert Zojer, Tomas Kamencek, Hirotaka Kojima
Publikováno v:
Journal of Chemical Theory and Computation
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency phonons coun
Autor:
Elisabetta Venuti, Oliver Werzer, Arianna Rivalta, Natalia Bedoya-Martínez, Benedikt Schrode, Andrea Giunchi, Doris E. Braun, Raffaele Guido Della Valle
Publikováno v:
Crystal Growth & Design
A method for structure solution in thin films that combines grazing incidence X-ray diffraction data analysis and crystal structure prediction was presented in a recent work (Braun et al. Cryst. Growth Des.2019, DOI: 10.1021/acs.cgd.9b00857). Applied
Autor:
Rochus Schmid, Natalia Bedoya-Martínez, Egbert Zojer, Tomas Kamencek, Johannes P. Dürholt, Sandro Wieser
Controlling the transport of thermal energy is key to most applications of metal-organic frameworks. Analyzing the evolution of the effective local temperature, the interfaces between the metal nodes and the organic linkers are identified as the prim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16012f600642bd4fe03c826e6dbe8960
http://arxiv.org/abs/2008.10372
http://arxiv.org/abs/2008.10372
Publikováno v:
Physical Review Materials. 3
Metal-organic frameworks (MOFs) are crystalline materials consisting of metal centers and organic linkers forming open and porous structures. They have been extensively studied due to various possible applications exploiting their large amount of int
Autor:
Matteo Masino, Tommaso Salzillo, Elisabetta Venuti, Aldo Brillante, Natalia Bedoya-Martínez, Andrea Giunchi, Alberto Girlando, Raffaele Guido Della Valle
Publikováno v:
Crystal Growth & Design. 18:4869-4873
We show that the development of highly accurate density functional theory calculations coupled to low-frequency Raman spectroscopy constitutes a valid method for polymorph characterization alternative/complementary to X-ray. The method is applied her
Publikováno v:
International Journal of Heat and Mass Transfer. 170:121030
The lattice Boltzmann method (LBM) is a numerical approach to tackle problems described by a Boltzmann type-equation, where time, space, and velocities are discretized to describe scattering and advection. Even though the LBM executes advection along
Autor:
Johannes P. Dürholt, Rochus Schmid, Egbert Zojer, Sandro Wieser, Natalia Bedoya-Martínez, Tomas Kamencek
Publikováno v:
ECS Meeting Abstracts. :2019-2019
The thermal conductivity is an important property of metal-organic frameworks (MOFs). For gas storage applications, a too low thermal conductivity might turn out to be a game-stopper. Conversely, for thermoelectric devices the thermal conductivity ha