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Browsing by Subject "molecular-dynamics"

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Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure

Bafekry, A.; Mortazavi, B.; Faraji, M.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Nguyen, C.; Ghergherehchi, M.; Feghhi, S.A.H. (London : Nature Publishing Group, 2021)

Sb 2S 3 and Sb 2Se 3 are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of Sb 2S 3, Sb 2Se 3 and ...
Freezing and melting transitions of liquids in mesopores with ink-bottle geometry

Khokhlov, Alexey; Valiullin, Rustem; Kaerger, Joerg; Steinbach, Frank; Feldhoff, Armin (Bristol : IOP Publishing Ltd., 2007)

Freezing and melting behavior of nitrobenzene in mesoporous silicon with different pore size and with different porous structure have been studied using H-1 NMR cryoporometry. With the bulk phase surrounding the porous ...
Height analysis of amorphous and crystalline ice structures on Cu(111) in scanning tunneling microscopy

Mehlhorn, Michael; Morgenstern, Karina (Bristol : IOP Publishing Ltd., 2009)

Scanning tunneling microscopy imaging of amorphous and crystalline D2O ice on Cu(111) is discussed with respect to the apparent and the real heights of these structures above the metal surface. The apparent height increases ...
Integrated preservation of water activity as key to intensified chemoenzymatic synthesis of bio-based styrene derivatives

Petermeier, Philipp; Bittner, Jan Philipp; Jonsson, Tobias; Domínguez de María, Pablo; Byström, Emil; Kara, Selin ([London] : Macmillan Publishers Limited, 2024)

The valorization of lignin-derived feedstocks by catalytic means enables their defunctionalization and upgrading to valuable products. However, the development of productive, safe, and low-waste processes remains challenging. ...

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Browsing by Subject "molecular-dynamics"

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