Zobrazeno 1 - 10
of 259
pro vyhledávání: '"Passerone, Daniele"'
Autor:
Liu, Junzhi, Mishra, Shantanu, Pignedoli, Carlo A., Passerone, Daniele, Urgel, JoséI., Fabrizio, Alberto, Lohr, Thorsten G., Ma, Ji, Komber, Hartmut, Baumgarten, Martin, Corminboeuf, Clemence, Berger, Reinhard, Ruffieux, Pascal, Müllen, Klaus, Fasel, Roman, Feng, Xinliang
Nonbenzenoid carbocyclic rings are postulated to serve as important structural elements toward tuning the chemical and electronic properties of extended polycyclic aromatic hydrocarbons (PAHs, or namely nanographenes), necessitating a rational and at
Externí odkaz:
https://tud.qucosa.de/id/qucosa%3A37009
https://tud.qucosa.de/api/qucosa%3A37009/attachment/ATT-0/
https://tud.qucosa.de/api/qucosa%3A37009/attachment/ATT-0/
In the last years, the potential of using ionic liquids (IL)s as an environment for nanoparticle (NP) synthesis has been demonstrated and in particular, triggering NP formation in ILs by electron irradiation has been reported as a very simple and cle
Externí odkaz:
http://arxiv.org/abs/2306.15066
Autor:
Hsu, Chunwei, Rohde, Michael, Barin, Gabriela Borin, Gandus, Guido, Passerone, Daniele, Luisier, Mathieu, Ruffieux, Pascal, Fasel, Roman, van der Zant, Herre S. J., Abbassi, Maria El
Publikováno v:
Appl. Phys. Lett. 122, 173104 (2023)
Creating a good contact between electrodes and graphene nanoribbons (GNRs) has been a longstanding challenge in searching for the next GNR-based nanoelectronics. This quest requires the controlled fabrication of sub-20 nm metallic gaps, a clean GNR t
Externí odkaz:
http://arxiv.org/abs/2301.13814
Within the framework of many-body perturbation theory (MBPT) integrated with density functional theory (DFT), a novel defect-subspace projection GW method, the so-called p-GW, is proposed. By avoiding the periodic defect interference through open bou
Externí odkaz:
http://arxiv.org/abs/2206.14512
Publikováno v:
2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy matrices
Externí odkaz:
http://arxiv.org/abs/2012.14903
Autor:
Yakutovich, Aliaksandr V., Eimre, Kristjan, Schütt, Ole, Talirz, Leopold, Adorf, Carl S., Andersen, Casper W., Ditler, Edward, Du, Dou, Passerone, Daniele, Smit, Berend, Marzari, Nicola, Pizzi, Giovanni, Pignedoli, Carlo A.
Publikováno v:
Comp. Mat. Sci. 188, 110165 (2021)
Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (an
Externí odkaz:
http://arxiv.org/abs/2010.02731
Autor:
Gasparotto, Piero, Fischer, Maria, Scopece, Daniele, Liedke, Maciej Oskar, Butterling, Maik, Wagner, Andreas, Yildirim, Oguz, Trant, Mathis, Passerone, Daniele, Hug, Hans J., Pignedoli, Carlo Antonio
Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improves our understanding of structural metastability in multicomponent all
Externí odkaz:
http://arxiv.org/abs/2009.13186
Autor:
Timrov, Iurii, Agrawal, Piyush, Zhang, Xinyu, Erat, Selma, Liu, Riping, Braun, Artur, Cococcioni, Matteo, Calandra, Matteo, Marzari, Nicola, Passerone, Daniele
Publikováno v:
Phys. Rev. Research 2, 033265 (2020)
We present a joint theoretical and experimental study of the oxygen $K$-edge spectra for LaFeO$_3$ and homovalent Ni-substituted LaFeO$_3$ (LaFe$_{0.75}$Ni$_{0.25}$O$_3$), using first-principles simulations based on density-functional theory with ext
Externí odkaz:
http://arxiv.org/abs/2004.04142
Autor:
Talirz, Leopold, Kumbhar, Snehal, Passaro, Elsa, Yakutovich, Aliaksandr V., Granata, Valeria, Gargiulo, Fernando, Borelli, Marco, Uhrin, Martin, Huber, Sebastiaan P., Zoupanos, Spyros, Adorf, Carl S., Andersen, Casper W., Schütt, Ole, Pignedoli, Carlo A., Passerone, Daniele, VandeVondele, Joost, Schulthess, Thomas C., Smit, Berend, Pizzi, Giovanni, Marzari, Nicola
Publikováno v:
Scientific Data 7, 299 (2020)
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archival and dissemination services for raw and curated data, together with
Externí odkaz:
http://arxiv.org/abs/2003.12510
Publikováno v:
Phys. Chem. Chem. Phys., 2019, 21, 19281-19287
The azide-alkyne Huisgen cycloaddition has a key role in click chemistry and configures as powerful tool in pharmaceutical and medicinal chemistry. Although this reaction has already been largely studied, there is an ongoing debate about its mechanis
Externí odkaz:
http://arxiv.org/abs/2001.04309