Zobrazeno 1 - 10
of 1 859
pro vyhledávání: '"Madsen, A. K."'
Hybrid molecular ferroelectrics with orientationally disordered mesophases offer significant promise as lead-free alternatives to traditional inorganic ferroelectrics owing to properties such as room temperature ferroelectricity, low-energy synthesis
Externí odkaz:
http://arxiv.org/abs/2410.15746
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe a neural-
Externí odkaz:
http://arxiv.org/abs/2408.02429
Autor:
Madsen, K. K., Burwitz, V., Forster, K., Grant, C. E., Guainazzi, M., Kashyap, V., Marshall, H. L., Miller, E. D., Natalucci, L., Plucinsky, P. P., Terada, Y.
In this report, we summarize the activities of the International Astronomical Consortium for High Energy Calibration (IACHEC) from the 15th IACHEC Workshop in Pelham, Germany. Sixty scientists directly involved in the calibration of operational and f
Externí odkaz:
http://arxiv.org/abs/2407.09432
Autor:
Rafsanjani-Abbasi, Ali, Buchner, Florian, Lewis, Faith J., Puntscher, Lena, Kraushofer, Florian, Sombut, Panukorn, Eder, Moritz, Pavelec, Jiri, Rheinfrank, Erik, Franceschi, Giada, Birschitzky, Viktor C., Riva, Michele, Franchini, Cesare, Schmid, Michael, Diebold, Ulrike, Meier, Matthias, Madsen, Georg K. H., Parkinson, Gareth S.
Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems, so much emphasis is placed on density functional theo
Externí odkaz:
http://arxiv.org/abs/2406.18525
Autor:
Bichelmaier, Sebastian, Carrete, Jesús, Wanzenböck, Ralf, Buchner, Florian, Madsen, Georg K. H.
Phonon-based approaches and molecular dynamics are widely established methods for gaining access to a temperature-dependent description of material properties. However, when a compound's phase space is vast, density-functional-theory-backed studies q
Externí odkaz:
http://arxiv.org/abs/2406.10542
Autor:
Madsen, Kristin K., García, Javier A., Stern, Daniel, Armini, Rashied, Basso, Stefano, Coutinho, Diogo, Grefenstette, Brian W., Kenyon, Steven, Moretti, Alberto, Morrisey, Patrick, Nandra, Kirpal, Pareschi, Giovanni, Predehl, Peter, Rau, Arne, Spiga, Daniele, Willms, Jörn, Zhang, William W.
The High Energy X-ray Probe is a proposed NASA probe-class mission that combines the power of high angular resolution with a broad X-ray bandpass to provide the necessary leap in capabilities to address the important astrophysical questions of the ne
Externí odkaz:
http://arxiv.org/abs/2312.04678
Autor:
Kammoun, E., Lohfink, A. M., Masterson, M., Wilkins, D. R., Zhao, X., Baloković, M., Boorman, P. G., Connors, R. M. T., Coppi, P., Fabian, A. C., García, J. A., Madsen, K. K., Cavero, N. Rodriguez, Sridhar, N., Stern, D., Tomsick, J., Wevers, T., Walton, D. J., Bianchi, S., Buchner, J., Civano, F., Lanzuisi, G., Mallick, L., Matt, G., Merloni, A., Nardini, E., Piotrowska, J. M., Ricci, C., Wong, K. -W., Zoghbi, A., Collaboration, the HEX-P
The hard X-ray emission in active galactic nuclei (AGN) and black hole X-ray binaries is thought to be produced by a hot cloud of electrons referred to as the corona. This emission, commonly described by a power law with a high-energy cutoff, is sugg
Externí odkaz:
http://arxiv.org/abs/2311.04679
Publikováno v:
Journal of Physical Chemistry C 128, 1709 (2024)
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important role. At the
Externí odkaz:
http://arxiv.org/abs/2310.09405
Nested sampling is a promising method for calculating phase diagrams of materials, however, the computational cost limits its applicability if ab-initio accuracy is required. In the present work, we report on the efficient use of a neural-network for
Externí odkaz:
http://arxiv.org/abs/2308.11426
Autor:
Kundu, Ashis, Chen, Yani, Yang, Xiaolong, Meng, Fanchen, Carrete, Jesús, Kabir, Mukul, Madsen, Georg K. H., Li, Wu
Publikováno v:
Phys. Rev. Lett. 132, 116301 (2024)
Recent theoretical and experimental research suggests that $\theta$-TaN is a semimetal with high thermal conductivity ($\kappa$), primarily due to the contribution of phonons ($\kappa_\texttt{ph}$). By using first-principles calculations, we show a n
Externí odkaz:
http://arxiv.org/abs/2307.15407