Long-term entrapment and temperature-controlled-release of SF₆ gas in metal–organic frameworks (MOFs)

• Hana Bunzen,
• Andreas Kalytta-Mewes,
• Leo van Wüllen and
• Dirk Volkmer

Beilstein J. Nanotechnol. 2019, 10, 1851–1859, doi:10.3762/bjnano.10.180

• interaction energy, thus leading to a strong geometric distortion of the small pores of MFU-4. The energy minima are located at c/47 (marked by “min”) and c/152; According to force field calculations, another (local) energy minimum is found in the middle of the pore (c/100, “centre”), which is surprising in

Ester formation at the liquid–solid interface

• Nguyen T. N. Ha,
• Thiruvancheril G. Gopakumar,
• Nguyen D. C. Yen,
• Carola Mende,
• Lars Smykalla,
• Maik Schlesinger,
• Roy Buschbeck,
• Tobias Rüffer,
• Heinrich Lang,
• Michael Mehring and
• Michael Hietschold

Beilstein J. Nanotechnol. 2017, 8, 2139–2150, doi:10.3762/bjnano.8.213

• comparison of energetics from force field calculations (see Supporting Information File 1 for details) shows that the structure which corresponds to LP0 is energetically more favorable than LP2. This is in agreement with a previous report, where theoretical calculations showed the same result [26][27]. That

• Supporting Information File 132: Additional experimental results. Dreiding force field calculations of different types of linear patterns of TMA and monoester on graphite double layer, UV–vis spectra as a function of sonication and concentration for different sonication times, a split image of the ester

Modelling of ‘sub-atomic’ contrast resulting from back-bonding on Si(111)-7×7

• Adam Sweetman,
• Samuel P. Jarvis and
• Mohammad A. Rashid

Beilstein J. Nanotechnol. 2016, 7, 937–945, doi:10.3762/bjnano.7.85

• relaxed geometry from previous density functional theory simulations performed in our group, details of which are described elsewhere [14]. During the force field calculations the positions of all the atoms in the surface slab were kept fixed. We note that more sophisticated versions of the probe-particle

Influence of the solvent on the stability of bis(terpyridine) structures on graphite

• Daniela Künzel and
• Axel Groß

Beilstein J. Nanotechnol. 2013, 4, 269–277, doi:10.3762/bjnano.4.29

• various network structures as a function of the chemical potential is derived yielding a sequence in agreement with the experiment. Keywords: computer simulations; energy related; force-field calculations; nanomaterials; solvation; Introduction The controlled formation of structured surfaces by the

• function of the concentration of the BTP molecules in the solvent. However, the stability ranges of the linear phases seem to be too broad, caused probably by uncertainties in the force-field calculations. Structure of the 3,3′-BTP molecule. Structural models used to derive the free enthalpy of adsorption

• adsorption enthalpy [2] of a single molecule and estimated values for the hydrogen bonding between the molecules, the sequence of observed structures as a function of concentration could be reproduced [2]. This sequence could also be reproduced based on adsorption energies obtained from force-field

Septipyridines as conformationally controlled substitutes for inaccessible bis(terpyridine)-derived oligopyridines in two-dimensional self-assembly

• Daniel Caterbow,
• Daniela Künzel,
• Michael G. Mavros,
• Axel Groß,
• Katharina Landfester and
• Ulrich Ziener

Beilstein J. Nanotechnol. 2011, 2, 405–415, doi:10.3762/bjnano.2.46

• for 2,2'-BTP (5) at the HOPG/TCB solution interface. To further support the experimental results, force field calculations of the square symmetric adsorbate layers of 2,4'-BTP (2) and 2,2'-BTP (5) were performed. The results of these calculations underline their structural similarities: For both

Intermolecular vs molecule–substrate interactions: A combined STM and theoretical study of supramolecular phases on graphene/Ru(0001)

• Michael Roos,
• Benedikt Uhl,
• Daniela Künzel,
• Harry E. Hoster,
• Axel Groß and
• R. Jürgen Behm

Beilstein J. Nanotechnol. 2011, 2, 365–373, doi:10.3762/bjnano.2.42

• of a “hill” site from that of a “valley” position. Table 1 and Table 2 show the differences between these sites for different force fields. Clearly, the calculated binding energies strongly depend on the force field used, as found before in force field calculations addressing 3,3'-BTP adsorption on

• above, force field calculations were performed to determine the site specific adsorption energies for 3,3'-BTP and PTCDA on graphene/Ru(0001). Due to the large size of the system, quantum chemical calculations were too computationally expensive. The surface was modelled with three layers of Ru and one