A review of metal-organic frameworks and polymers in mixed matrix membranes for CO₂ capture

• Charlotte Skjold Qvist Christensen,
• Nicholas Hansen,
• Mahboubeh Motadayen,
• Nina Lock,
• Martin Lahn Henriksen and
• Jonathan Quinson

Beilstein J. Nanotechnol. 2025, 16, 155–186, doi:10.3762/bjnano.16.14

•  7d. For instance, in a study by Carja et al. [128], PIM-1 was functionalized with amidoxime groups to induce superior adhesion to UiO-66 in flat sheet MMMs, drastically reducing defect formation as predicted by molecular simulations and confirmed by field-emission scanning electron microscopy and

Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies

• Fabio Le Piane,
• Mario Vozza,
• Matteo Baldoni and
• Francesco Mercuri

Beilstein J. Nanotechnol. 2024, 15, 1498–1521, doi:10.3762/bjnano.15.119

• MolecularAggregate class. (v) The computed property of the molecular aggregate (for example, the computed density) is an instance of the Property class. An example of the parallelism between the structural information on a molecule stored as a file and encoded in a standard format in the context of molecular

• simulations (xyz format) and corresponding attributes of MAMBO classes is shown in Figure 12. A similar example for attributes of classes pertaining to the ComputationalMethod class is shown in Figure 13. The link between the structure provided by MAMBO and the data defining a specific computational workflow

Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media

• Evangelos Voyiatzis,
• Eugenia Valsami-Jones and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 995–1009, doi:10.3762/bjnano.15.81

• adapting theories suitable for bulk materials to NPs; examples include the classical nucleation theory [33], phenomenological models [34][35][36], as well as molecular simulations [37][38][39][40]. A molecular dynamics (MD) study of shape transformation and melting of tetrahexahedral Pt NPs has been

• directly via molecular simulations by means of reactive force fields [88], the size of the systems and the number of contained molecules render such an approach almost computationally unattainable. Conclusion In the present simulation study, we focused on the thermal behaviour of Au and Pt NPs experiencing

Simulations of the 2D self-assembly of tripod-shaped building blocks

• Łukasz Baran,
• Wojciech Rżysko and
• Edyta Słyk

Beilstein J. Nanotechnol. 2020, 11, 884–890, doi:10.3762/bjnano.11.73

• diffraction pattern and average association number. Keywords: 2D materials; coarse-grained model; molecular simulations; self-assembly; structural characterization; tripod building blocks; Introduction On-surface synthesis is a newly developing field in chemistry that aims at making use of solid surfaces as

Rational design of block copolymer self-assemblies in photodynamic therapy

• Maxime Demazeau,
• Laure Gibot,
• Anne-Françoise Mingotaud,
• Patricia Vicendo,
• Clément Roux and
• Barbara Lonetti

Beilstein J. Nanotechnol. 2020, 11, 180–212, doi:10.3762/bjnano.11.15

Core level binding energies of functionalized and defective graphene

• Toma Susi,
• Markus Kaukonen,
• Paula Havu,
• Mathias P. Ljungberg,
• Paola Ayala and
• Esko I. Kauppinen

Beilstein J. Nanotechnol. 2014, 5, 121–132, doi:10.3762/bjnano.5.12

• large unit cells to avoid computational artifacts. In select cases, we compared the results to all-electron calculations using an ab initio molecular simulations (FHI-aims) code. We calculated the carbon and oxygen 1s core level binding energies for oxygen and hydrogen functionalities such as graphane