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

• unprecedented resolutions [11][12][13]. This aids in the understanding of fundamental properties and the identification of structure–property relationships. The integration of digital technologies with experimental techniques also enables real-time monitoring and control of materials synthesis processes

• –property relationships in materials [6]. Despite these successes in delivering accurate and reliable property predictions based on training datasets, several other extremely powerful applications of AI still need to be fully unraveled. For example, efficient routes for translating the methodologies

• relatively low throughput of multiscale modelling approaches in current scenarios. In recent years, however, we have begun to witness the success of AI and ML for materials development [7][13]. This is particularly evident, for example, in the application of AI-related methods for the prediction of structure

AI-assisted models to predict chemotherapy drugs modified with C₆₀ fullerene derivatives

• Jonathan-Siu-Loong Robles-Hernández,
• Dora Iliana Medina,
• Katerin Aguirre-Hurtado,
• Marlene Bosquez,
• Roberto Salcedo and
• Alan Miralrio

Beilstein J. Nanotechnol. 2024, 15, 1170–1188, doi:10.3762/bjnano.15.95

• –property relationships (QSAR/QSPR) are a paradigm that can be useful in choosing promising molecules, considering the information on inactive and active compounds, through in silico approaches. According to the QSAR/QSPR paradigm, a given activity/property, f, can be modeled using a set of quantitative

• high biological activity in plants [28] and within mitochondrial dynamics [29]. Since the evaluation of novel drugs is a task that requires significant human and material resources, innovative strategies have been formulated as alternatives. Quantitative structure–activity and quantitative structure

Exploring internal structures and properties of terpolymer fibers via real-space characterizations

• Michael R. Roenbeck and
• Kenneth E. Strawhecker

Beilstein J. Nanotechnol. 2023, 14, 1004–1017, doi:10.3762/bjnano.14.83

• ; structure–property relationships; Technora®; Introduction High-performance polymer fibers have enabled groundbreaking advancements in numerous applications, from personal armor to tires to sports equipment, that aim to maximize mechanical performance while minimizing weight. The successes achieved with

• provided critical insights into the structure–property relationships of Technora® fibers. However, our understanding of Technora® would greatly benefit from direct, real-space characterization of the internal structures of these fibers. Real-space measurements could effectively integrate observations of

• comment on how characterizing the structural composition in real space relates to Technora® performance parameters. In particular, through comparisons with the Kevlar® K29 structure, we discuss structure–property relationships that explain the mechanical properties of these two fibers. We also analyze

Conjugated photothermal materials and structure design for solar steam generation

• Chia-Yang Lin and
• Tsuyoshi Michinobu

Beilstein J. Nanotechnol. 2023, 14, 454–466, doi:10.3762/bjnano.14.36

• possible to further improve the photothermal conversion efficiency of conjugated molecules by systematically studying structure–property relationships. Optimized structures will be value-added high-performance photothermal materials. Also, they need to be hybridized with mass-produced active matrix

Bioselectivity of silk protein-based materials and their bio-inspired applications

• Hendrik Bargel,
• Vanessa T. Trossmann,
• Christoph Sommer and
• Thomas Scheibel

Beilstein J. Nanotechnol. 2022, 13, 902–921, doi:10.3762/bjnano.13.81

• sequence motifs and the structure–property relationships of tailored silk materials. Thus, intrinsic antimicrobial properties of materials based on recombinant silk proteins can also be analysed in greater detail. Modifications with specific functions, for example, AMPs against biofouling, enzymes, and

Relationships between chemical structure, mechanical properties and materials processing in nanopatterned organosilicate fins

• Gheorghe Stan,
• Richard S. Gates,
• Qichi Hu,
• Kevin Kjoller,
• Craig Prater,
• Kanwal Jit Singh,
• Ebony Mays and
• Sean W. King

Beilstein J. Nanotechnol. 2017, 8, 863–871, doi:10.3762/bjnano.8.88

• observed structure–property relationships are specific to organosilicates, we believe the combined demonstration of AFM-IR with CR-AFM should pave the way for a similar nanoscale characterization of other materials where the understanding of such relationships is essential. Keywords: atomic force

• create new materials with novel beneficial functionalities [1]. To date, the structure–property relationships of various materials have been understood at the macro- and microscale, and, in a few specific cases, even at the atomic-length scale [2]. The nanoscale characterization of structure–property

• organosilicate fins over a length scale of 10–20 nm. We believe these results provide a compelling case study for other material systems where the observation of similar nanoscale structure–property relationships may be essential in developing new materials or increasing understanding of nanoscale size effect

Biological and biomimetic materials and surfaces

• Stanislav Gorb and
• Thomas Speck

Beilstein J. Nanotechnol. 2017, 8, 403–407, doi:10.3762/bjnano.8.42

• ranging from studies on structure–property relationships of biological materials and surfaces to the development of technical systems inspired by biological studies. In other words, this issue aimed at isolating the different stages of the biomimetic process. On one hand, it reflects the research phases

Manganese oxide phases and morphologies: A study on calcination temperature and atmospheric dependence

• Matthias Augustin,
• Daniela Fenske,
• Ingo Bardenhagen,
• Anne Westphal,
• Martin Knipper,
• Thorsten Plaggenborg,
• Joanna Kolny-Olesiak and
• Jürgen Parisi

Beilstein J. Nanotechnol. 2015, 6, 47–59, doi:10.3762/bjnano.6.6

• the different manganese oxides via one route facilitates assigning actual structure–property relationships. The oxidation process related to the different MnOx species was observed by in situ X-ray diffraction (XRD) measurements showing time- and temperature-dependent phase transformations occurring

Optimization of solution-processed oligothiophene:fullerene based organic solar cells by using solvent additives

• Gisela L. Schulz,
• Marta Urdanpilleta,
• Roland Fitzner,
• Eduard Brier,
• Elena Mena-Osteritz,
• Egon Reinold and
• Peter Bäuerle

Beilstein J. Nanotechnol. 2013, 4, 680–689, doi:10.3762/bjnano.4.77

• , “small” molecules, have the advantage of possessing a defined molecular structure that is monodisperse in nature and allows for purification and characterization, which leads to the derivation of valuable structure–property relationships. Problems with respect to reproducibility of solar cell results due

STM study on the self-assembly of oligothiophene-based organic semiconductors

• Elena Mena-Osteritz,
• Marta Urdanpilleta,
• Erwaa El-Hosseiny,
• Berndt Koslowski,
• Paul Ziemann and
• Peter Bäuerle

Beilstein J. Nanotechnol. 2011, 2, 802–808, doi:10.3762/bjnano.2.88

• structure of the resulting films, which are composed of polycrystalline domains embedded in a disordered matrix [7]. Furthermore, the knowledge of clear structure–property relationships, connecting the physical properties with the length of the conjugated system, and the recent success in the field of small

Optical properties of fully conjugated cyclo[n]thiophenes – An experimental and theoretical approach

• Elena Mena-Osteritz,
• Fan Zhang,
• Günther Götz,
• Peter Reineker and
• Peter Bäuerle

Beilstein J. Nanotechnol. 2011, 2, 720–726, doi:10.3762/bjnano.2.78

• the solubilizing butyl side chains. The obtained structure–property relationships were further analyzed by our theoretical model based on Frenkel exciton theory. The comparison of the experimental with the theoretical spectral parameters gave valuable insights into the electronic structure, because