Zobrazeno 1 - 10
of 164
pro vyhledávání: '"Vanpoucke, Danny"'
Autor:
Guillaume, Emerick Y., Vanpoucke, Danny E. P., Rouzbahani, Rozita, Maffei, Luna Pratali, Pelucchi, Matteo, Olivier, Yoann, Henrard, Luc, Haenen, Ken
Hydrogen radical attacks and subsequent hydrogen migrations are considered to play an important role in the atomic-scale mechanisms of diamond chemical vapour deposition growth. We perform a comprehensive analysis of the reactions involving H-radical
Externí odkaz:
http://arxiv.org/abs/2402.12917
Autor:
Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, Garcia, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K. H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M. A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian-Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E. P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, Pizzi, Giovanni
Publikováno v:
Nat. Rev. Phys. 6, 45 (2024)
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however, their preci
Externí odkaz:
http://arxiv.org/abs/2305.17274
Autor:
Mitryukovskiy, Sergey, Vanpoucke, Danny, Bai, Yue, Hannotte, Théo, Lavancier, Mélanie, Hourlier, Djamila, Roos, Goedele, Peretti, Romain
The nanoscale structure of molecular assemblies plays a major role in many ($\mu$)-biological mechanisms. Molecular crystals are one of the most simple of these assemblies and are widely used in a variety of applications from pharmaceuticals and agro
Externí odkaz:
http://arxiv.org/abs/2202.10901
Autor:
Vanpoucke, Danny E. P.
Publikováno v:
J. Phys. Chem. C vol 121(14), p. 8014-8022 (2017)
Metal-Organic Frameworks (MOFs) have gained much interest due to their intrinsic tunable nature. In this work, we study how linker functionalization modifies the electronic structure of the host MOF, more specifically the MIL-47(V)-R (R=-F, -Cl, -Br,
Externí odkaz:
http://arxiv.org/abs/2104.13156
Publikováno v:
Chaos 31 (2021) 123131
We present a method for assigning probabilities to the solutions of initial value problems that have a Lipschitz singularity. To illustrate the method, we focus on the following toy example: $\frac{d^2r(t)}{dt^2} = r^a$, $r(t=0) =0$, and $\frac{dr(t)
Externí odkaz:
http://arxiv.org/abs/2001.10375
Autor:
Vanpoucke, Danny E. P.
In this work, we present a computational scheme for isolating the vibrational spectrum of a defect in a solid. By quantifying the defect character of the atom-projected vibrational spectra, the contributing atoms are identified and the strength of th
Externí odkaz:
http://arxiv.org/abs/2001.06277
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Autor:
Rozza, Ahmed M., Vanpoucke, Danny E.P., Krammer, Eva-Maria, Bouckaert, Julie, Blossey, Ralf, Lensink, Marc F., Ondrechen, Mary Jo, Bakó, Imre, Oláh, Julianna, Roos, Goedele
Publikováno v:
In Journal of Molecular Liquids 15 August 2023 384
Publikováno v:
Diamond and Related Materials 94, 233-241 (2019)
The incorporation of Eu into the diamond lattice is investigated in a combined theoretical-experimental study. The large size of the Eu ion induces a strain on the host lattice, which is minimal for the Eu-vacancy complex. The oxidation state of Eu i
Externí odkaz:
http://arxiv.org/abs/1904.10227
Autor:
Boldyrev, Kirill N., Sedov, Vadim S., Vanpoucke, Danny E.P., Ralchenko, Victor G., Mavrin, Boris N.
Publikováno v:
In Diamond & Related Materials June 2022 126