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

• dynamics and quantum chemistry calculations [23][24]. Even more significant has been the impact of GPU computing on AI. GPUs are inherently designed for parallel processing, making them exceptionally well-suited for the demanding calculations and massive data throughput required in AI tasks. Accordingly

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

• –COOH) were investigated with the protein CXCR7 as the molecular docking target. The research involved over 30 drugs and employed Pearson’s hard–soft acid–base theory and common QSAR/QSPR descriptors to build predictive models for the docking scores. Energetic descriptors were computed using quantum

• chemistry at the density functional-based tight binding DFTB3 level. The results indicate that drug–fullerene complexes interact more with CXCR7 than isolated drugs. Specific binding sites were identified, with varying locations for each drug complex. Predictive models, developed using multiple linear

Sputtering onto liquids: a critical review

• Anastasiya Sergievskaya,
• Adrien Chauvin and
• Stephanos Konstantinidis

Beilstein J. Nanotechnol. 2022, 13, 10–53, doi:10.3762/bjnano.13.2

Irradiation-driven molecular dynamics simulation of the FEBID process for Pt(PF₃)₄

• Alexey Prosvetov,
• Alexey V. Verkhovtsev,
• Gennady Sushko and
• Andrey V. Solov’yov

Beilstein J. Nanotechnol. 2021, 12, 1151–1172, doi:10.3762/bjnano.12.86

• the atomic level, quantum chemistry methods have been utilized to analyze the adsorption energies and optimized structures of different precursor molecules deposited on surfaces [11][12]. Nevertheless, ab initio methods are only applicable to relatively small molecular systems with a typical size of

Review of advanced sensor devices employing nanoarchitectonics concepts

• Katsuhiko Ariga,
• Tatsuyuki Makita,
• Masato Ito,
• Taizo Mori,
• Shun Watanabe and
• Jun Takeya

Beilstein J. Nanotechnol. 2019, 10, 2014–2030, doi:10.3762/bjnano.10.198

• interfacial types and nanoarchitectonics of interfacial structures. The above-mentioned specific features at the interfacial media were also proved by theoretical calculations based on quantum chemistry [152][153][154]. Even without direct contact, the low dielectric nature in nonpolar media located close to

Intrinsic ultrasmall nanoscale silicon turns n-/p-type with SiO₂/Si₃N₄-coating

• Dirk König,
• Daniel Hiller,
• Noël Wilck,
• Birger Berghoff,
• Merlin Müller,
• Sangeeta Thakur,
• Giovanni Di Santo,
• Luca Petaccia,
• Joachim Mayer,
• Sean Smith and
• Joachim Knoch

Beilstein J. Nanotechnol. 2018, 9, 2255–2264, doi:10.3762/bjnano.9.210

• electronic states towards the vacuum level Evac when embedded in Si3N4 and further below Evac when embedded in SiO2 by the quantum chemistry of N and O with respect to Si. The next section contains experimental results, namely the thickness determination of embedded Si nanowells (NWells) by transmission

Electron-driven and thermal chemistry during water-assisted purification of platinum nanomaterials generated by electron beam induced deposition

• Ziyan Warneke,
• Markus Rohdenburg,
• Jonas Warneke,
• Janina Kopyra and
• Petra Swiderek

Beilstein J. Nanotechnol. 2018, 9, 77–90, doi:10.3762/bjnano.9.10

• catalytic chemistry on Pt complexes and/or Pt nanoparticles are also conceivable. However, further studies using, in particular, quantum chemistry are needed to gain more insight in such reactions as well as in the properties of reactive intermediates involved in precursor decomposition and deposit

Probing the local environment of a single OPE3 molecule using inelastic tunneling electron spectroscopy

• Riccardo Frisenda,
• Mickael L. Perrin and
• Herre S. J. van der Zant

Beilstein J. Nanotechnol. 2015, 6, 2477–2484, doi:10.3762/bjnano.6.257

• electrode separation the molecule switches between various configurations, which are characterized by different IETS spectra. Similar variations in the IETS signal are observed during atomic rearrangements upon stretching of the molecular junction. Using quantum chemistry calculations, we identity some of

• quantum chemistry calculations for different junction geometries allows for identifying some of the vibrational modes contributing to transport. Our findings suggest that the different junction configurations are characterized by differences in the molecule–electrode interface. Results In our

• . We compared our results to quantum chemistry calculations for the molecule sandwiched between gold electrodes and identified some of the peaks in the experimental spectra. Finally, current versus time traces for different bias voltages reveal an interesting interplay between bias voltage and current

Multiscale modeling of lithium ion batteries: thermal aspects

• Arnulf Latz and
• Jochen Zausch

Beilstein J. Nanotechnol. 2015, 6, 987–1007, doi:10.3762/bjnano.6.102

• for being able to use the simulation techniques on the fine scale but big enough for the results to be usable on the large scale. This necessary condition requires the development of systematic rigorous theories on each scale from quantum chemistry for the atomistic scale, over particle-based models

Influence of the supramolecular architecture on the magnetic properties of a Dy^III single-molecule magnet: an ab initio investigation

• Julie Jung,
• Olivier Cador,
• Kevin Bernot,
• Fabrice Pointillart,
• Javier Luzon and
• Boris Le Guennic

Beilstein J. Nanotechnol. 2014, 5, 2267–2274, doi:10.3762/bjnano.5.236

• details. Ab initio calculations were carried out on model structures of Dy1 and Dy2 (see below) by using the SA-CASSCF/RASSI-SO approach, as implemented in the MOLCAS quantum chemistry package (versions 7.6) [48]. In this approach, the relativistic effects are treated in two steps on the basis of the

Double layer effects in a model of proton discharge on charged electrodes

• Johannes Wiebe and
• Eckhard Spohr

Beilstein J. Nanotechnol. 2014, 5, 973–982, doi:10.3762/bjnano.5.111

• network of the aqueous solution makes the use of quantum chemistry-based approaches difficult but possible. The approach has been pushed forward successfully by the Otani group [12][13][14][15], but is limited to the study of few trajectories due to the huge computer time requirements. We chose instead a

Constant chemical potential approach for quantum chemical calculations in electrocatalysis

• Wolfgang B. Schneider and
• Alexander A. Auer

Beilstein J. Nanotechnol. 2014, 5, 668–676, doi:10.3762/bjnano.5.79

• that restrict the description of the system to the finite model chosen. In this work, we focus on finite systems approaches from quantum chemistry for treating electrochemical phenomena. These methods, especially in the framework of density functional theory (DFT), have in recent decades been applied

• with the common implicit solvent models this scheme can become a powerful tool, especially for the investigation of omnipresent non-faradaic effects in electrochemistry. Keywords: density functional theory; electrocatalysis; electrochemistry; electronic strutcture theory; nanoparticles; quantum

• chemistry; Introduction In October 2012 the workshop “Elementary reaction steps in electrocatalysis: Theory meets experiment” was held in Reisensburg, Germany. Alongside exquisite experimental work on electrochemistry, numerous prominent contributions displayed the range of modern developments and

X-ray spectroscopy characterization of self-assembled monolayers of nitrile-substituted oligo(phenylene ethynylene)s with variable chain length

• Hicham Hamoudi,
• Ping Kao,
• Alexei Nefedov,
• David L. Allara and
• Michael Zharnikov

Beilstein J. Nanotechnol. 2012, 3, 12–24, doi:10.3762/bjnano.3.2

• the molecular conformation in the target SAMs, a series of calculations with the quantum-chemistry program package StoBe (Stockholm-Berlin) [80] were carried out for the OPE3 and NC-OPE3 molecules. Note that StoBe is used to evaluate and analyze the electronic structure as well as spectroscopic and

Self-organizing bioinspired oligothiophene–oligopeptide hybrids

• Alexey K. Shaytan,
• Eva-Kathrin Schillinger,
• Elena Mena-Osteritz,
• Sylvia Schmid,
• Pavel G. Khalatur,
• Peter Bäuerle and
• Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2011, 2, 525–544, doi:10.3762/bjnano.2.57

• stable fibrils as visualized by AFM and TEM. While the experimental evidence alone is not sufficient to reveal the exact molecular organization of the fibrils, theoretical approaches based on quantum chemistry calculations and large-scale atomistic molecular dynamics simulations are attempted in an

• lack the level of precision in describing intermolecular interactions when compared to quantum chemistry models, they allow much higher levels of conformational space sampling, which are needed to reveal the optimal conformation of the aggregates and incorporate the entropic finite temperature effects

• individual molecules in their respective states, kinked and stretched, differs profoundly. Theoretical approaches based on quantum chemistry calculations and atomistic molecular dynamics (MD) simulations were attempted in order to reveal the possible intermolecular arrangements, their characteristic features

Influence of water on the properties of an Au/Mpy/Pd metal/molecule/metal junction

• Jan Kučera and
• Axel Groß

Beilstein J. Nanotechnol. 2011, 2, 384–393, doi:10.3762/bjnano.2.44

• considerable complexity of this hybrid system which makes the experimental clarification of microscopic details rather difficult. Here the combination of experimental approaches together with modern methods of quantum chemistry might help to shed light on the microscopic structure of the constituents of the