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pro vyhledávání: '"Walther, Christian"'
Publikováno v:
In Sustainable Cities and Society August 2022 83
Akademický článek
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Publikováno v:
Eng; Jun2024, Vol. 5 Issue 2, p629-656, 28p
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this purpose, w
Externí odkaz:
http://arxiv.org/abs/1408.0608
Publikováno v:
J. Chem. Phys. 139 (2013) 034110
Quantized Liquid Density-Functional Theory [Phys. Rev. E 2009, 80, 031603], a method developed to assess the adsorption of gas molecules in porous nanomaterials, is reformulated within the grand canonical ensemble. With the grand potential it is poss
Externí odkaz:
http://arxiv.org/abs/1305.1743
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary to GGA, h
Externí odkaz:
http://arxiv.org/abs/1302.0733
Publikováno v:
In International Journal of Applied Earth Observation and Geoinformation September 2019 81:195-206
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard density-function
Externí odkaz:
http://arxiv.org/abs/1107.4780