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pro vyhledávání: '"Kühne, T"'
Membrane-based CO$_2$ removal from exhaust streams has recently gained much attention as a means of reducing emissions and limiting climate change. Novel membranes for CO$_2$ removal include so called facilitated transport membranes (FTMs), which off
Externí odkaz:
http://arxiv.org/abs/2308.00597
Autor:
Au-Yeung, K. H., Sarkar, S., Kühne, T., Aiboudi, O., Ryndyk, D. A., Robles, R., Lorente, N., Lissel, F., Joachim, C., Moresco, F.
Depending on its adsorption conformation on the Au(111) surface, a zwitterionic single-molecule machine works in two different ways under bias voltage pulses. It is a unidirectional rotor while anchored on the surface. It is a fast-drivable molecule-
Externí odkaz:
http://arxiv.org/abs/2305.06791
Akademický článek
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Autor:
Azadi, Sam, Kuehne, T. D.
Publikováno v:
Phys. Rev. B 100, 155103 (2019)
We reassess the phase diagram of high-pressure solid hydrogen using mean-field and many-body wave function based approaches to determine the nature of phase III of solid hydrogen. To discover the best candidates for phase III, density functional theo
Externí odkaz:
http://arxiv.org/abs/1906.10854
Akademický článek
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Autor:
Salazar, C., Baumann, D., Hänke, T., Scheffler, M., Kühne, T., Kaiser, M., Voigtländer, R., Lindackers, D., Büchner, B., Hess, C.
Publikováno v:
Rev. Sci. Inst. 89, 065104 (2018)
We present the construction and performance of an ultra-low temperature scanning tunneling microscope (STM), working in ultra-high vacuum conditions (UHV) and in high magnetic fields up to 9 T. The cryogenic environment of the STM is generated by a s
Externí odkaz:
http://arxiv.org/abs/1805.06273
Autor:
Azadi, S., Kühne, T. D.
Publikováno v:
Phys. Rev. B 97, 205428 (2018)
The magnitude of finite-size effects and Coulomb interactions in quantum Monte Carlo simulations of van der Waals interactions between weakly bonded benzene molecules are investigated. To that extent, two trial wave functions of the Slater-Jastrow an
Externí odkaz:
http://arxiv.org/abs/1801.00943
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350 GPa are cal
Externí odkaz:
http://arxiv.org/abs/1710.09703
Autor:
Partovi-Azar, Pouya, Kühne, T. D.
We extend the method of Silvestrelli [P. L. Silvestrelli, J. Chem. Phys. 139, 054106 (2013)] to approximate long-range van der Waals interactions at the density functional theory level based on maximally localized Wannier functions combined with the
Externí odkaz:
http://arxiv.org/abs/1504.04649
Autor:
Calcavecchia, F., Kühne, T. D.
Publikováno v:
Europhys. Lett. 110, 20011 (2015)
We demonstrate that extending the Shadow Wave Function to fermionic systems facilitates to accurately calculate strongly-correlated multi-reference systems such as the stretched H2 molecule. This development considerably extends the scope of electron
Externí odkaz:
http://arxiv.org/abs/1501.01428