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

• , Turin, Corso Duca degli Abruzzi 24, Italy 10.3762/bjnano.15.119 Abstract This perspective article explores the convergence of advanced digital technologies, including high-performance computing (HPC), artificial intelligence, machine learning, and sophisticated data management workflows. The primary

• digital methodologies in advanced research. Keywords: artificial intelligence; high-performance computing; HPC; machine learning; materials modelling; multiscale modelling; nanomaterials; semantic data management; Introduction Digital technologies have ushered in a new era of materials science, enabling

• resulting properties is particularly intricate. The steady and recent advances in hardware and software technologies have propelled materials development in the field. On the hardware front, the continuous improvement of high-performance computing (HPC) systems has enabled researchers to tackle complex

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

• . The temperature dependence of the average surface potential energy per atom for Au and Pt NPs is shown in the last figure. Supporting Information File 10: Additional figures. Acknowledgements This work was supported by computing time awarded on the Cyclone supercomputer of the High Performance

• Computing Facility of The Cyprus Institute under project ID pro21a114s2 “EnalosHPC: Enabling efficient in silico drug design through HPC capabilities”. Funding This work received funding from the European Union’s Horizon 2020 research and innovation programme via SABYDOMA Project under grant agreement

Multiscale modelling of biomolecular corona formation on metallic surfaces

• Parinaz Mosaddeghi Amini,
• Ian Rouse,
• Julia Subbotina and
• Vladimir Lobaskin

Beilstein J. Nanotechnol. 2024, 15, 215–229, doi:10.3762/bjnano.15.21

• the adsorption heatmaps. Supporting Information File 25: Supporting material. Supporting Information File 26: 820-Milk-protein-table. Acknowledgements The authors extend their gratitude to the Irish Centre for High-End Computing (ICHEC) and the UCD Sonic High-Performance Computing Centre for

Frontiers of nanoelectronics: intrinsic Josephson effect and prospects of superconducting spintronics

• Anatolie S. Sidorenko,
• Horst Hahn and
• Vladimir Krasnov

Beilstein J. Nanotechnol. 2023, 14, 79–82, doi:10.3762/bjnano.14.9

• problems concerning increasing energy demands, a revolutionary solution is needed with two goals to be simultaneously reached: energy saving and increase in the capability of novel computers. The future of high-performance computing with low energy consumption is clearly associated with technologies with

Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge

• Dick Hartmann Douma,
• Lodvert Tchibota Poaty,
• Alessio Lamperti,
• Stéphane Kenmoe,
• Abdulrafiu Tunde Raji,
• Alberto Debernardi and
• Bernard M’Passi-Mabiala

Beilstein J. Nanotechnol. 2022, 13, 975–985, doi:10.3762/bjnano.13.85

• , indicating how distorted the geometry becomes. Acknowledgements The computational resources are provided by CINECA, under the ISCRA initiative through the AIXAS project and the Center for High Performance Computing (CHPC) in South Africa through the MATS0988 project. In particular, we are thankful to Dr

Effect of lubricants on the rotational transmission between solid-state gears

• Huang-Hsiang Lin,
• Jonathan Heinze,
• Alexander Croy,
• Rafael Gutiérrez and
• Gianaurelio Cuniberti

Beilstein J. Nanotechnol. 2022, 13, 54–62, doi:10.3762/bjnano.13.3

• Services and High Performance Computing (ZIH) at TU Dresden for computational resources. Funding This work has been supported by the International Max Planck Research School (IMPRS) for “Many-Particle Systems in Structured Environments” and also by the European Union Horizon 2020 FET Open project

Functional nanostructures for electronics, spintronics and sensors

• Anatolie S. Sidorenko

Beilstein J. Nanotechnol. 2020, 11, 1704–1706, doi:10.3762/bjnano.11.152

• not solve the problem [3]. The future of high-performance computing will most likely be associated with one of the alternative “post-Moore’s” technologies where energy dissipation is drastically lower. It is expected that the most promising “post-Moore’s” candidate to lead the technological way is

Coexisting spin and Rabi oscillations at intermediate time regimes in electron transport through a photon cavity

• Vidar Gudmundsson,
• Hallmann Gestsson,
• Nzar Rauf Abdullah,
• Chi-Shung Tang,
• Andrei Manolescu and
• Valeriu Moldoveanu

Beilstein J. Nanotechnol. 2019, 10, 606–616, doi:10.3762/bjnano.10.61

• Icelandic High Performance Computing Centre at the University of Iceland. The initial version of the manuscript was placed on the preprint server arXiv as: (arXiv:1809.06930v1 [cond-mat.mes-hall]).

Beyond Moore’s technologies: operation principles of a superconductor alternative

• Igor I. Soloviev,
• Nikolay V. Klenov,
• Sergey V. Bakurskiy,
• Mikhail Yu. Kupriyanov,
• Alexander L. Gudkov and
• Anatoli S. Sidorenko

Beilstein J. Nanotechnol. 2017, 8, 2689–2710, doi:10.3762/bjnano.8.269

• Nanotechnologies ASM, Chisinau, Moldova 10.3762/bjnano.8.269 Abstract The predictions of Moore’s law are considered by experts to be valid until 2020 giving rise to “post-Moore’s” technologies afterwards. Energy efficiency is one of the major challenges in high-performance computing that should be answered

• “temperature” limitations posed to the integration level and switching rate of transistors. Note that cryogenic cooling of semiconductor chips will not solve the problem [11][12]. The future of high performance computing is most likely associated with one of alternative “Post-Moore’s” technologies where energy

• is about one order smaller than required. For example, the energy efficiency [7] of the Sunway TaihuLight is 6 GFLOPS/W. It is understood that right after the need for space and the complex cooling infrastructure for exaFLOPS computers, energy efficiency is the next issue in high performance

Comprehensive investigation of the electronic excitation of W(CO)₆ by photoabsorption and theoretical analysis in the energy region from 3.9 to 10.8 eV

• Mónica Mendes,
• Khrystyna Regeta,
• Filipe Ferreira da Silva,
• Nykola C. Jones,
• Søren Vrønning Hoffmann,
• Gustavo García,
• Chantal Daniel and
• Paulo Limão-Vieira

Beilstein J. Nanotechnol. 2017, 8, 2208–2218, doi:10.3762/bjnano.8.220

• computer facilities of the High Performance Computing (HPC) regional center of University of Strasbourg. The authors wish to acknowledge the beam time at the ASTRID2 synchrotron at ISA, Aarhus University, Denmark. We also acknowledge the financial support provided by the European Community's Seventh

Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene

• Dario Rocca,
• Ali Abboud,
• Ganapathy Vaitheeswaran and
• Sébastien Lebègue

Beilstein J. Nanotechnol. 2017, 8, 1338–1344, doi:10.3762/bjnano.8.135

• the Computing Centre of the Slovak Academy of Sciences using the supercomputing infrastructure acquired in project ITMS 26230120002 and 26210120002 (Slovak infrastructure for high-performance computing) supported by the Research & Development Operational Programme funded by the ERDF.

Calculating free energies of organic molecules on insulating substrates

• Julian Gaberle,
• David Z. Gao and
• Alexander L. Shluger

Beilstein J. Nanotechnol. 2017, 8, 667–674, doi:10.3762/bjnano.8.71

• is supported by EPSRC, UK and JAIST, Japan. We acknowledge the use of the ARCHER high-performance computing facilities via our membership to the U.K. HPC Materials Chemistry Consortium, which is funded by EPSRC (grant EP/L000202). DZG acknowledges the use of the Serenity computing cluster and support

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

• fellowship ECF-2015-005. M.R.A acknowledges funding from the University of Nottingham via the Vice-Chancellors Scholarship for Research. We also acknowledge the support of the University of Nottingham High Performance Computing Facility (in particular, Dr. Colin Bannister).

The eNanoMapper database for nanomaterial safety information

• Nina Jeliazkova,
• Charalampos Chomenidis,
• Philip Doganis,
• Bengt Fadeel,
• Roland Grafström,
• Barry Hardy,
• Janna Hastings,
• Markus Hegi,
• Vedrin Jeliazkov,
• Nikolay Kochev,
• Pekka Kohonen,
• Cristian R. Munteanu,
• Haralambos Sarimveis,
• Bart Smeets,
• Pantelis Sopasakis,
• Georgia Tsiliki,
• David Vorgrimmler and
• Egon Willighagen

Beilstein J. Nanotechnol. 2015, 6, 1609–1634, doi:10.3762/bjnano.6.165

Carrier multiplication in silicon nanocrystals: ab initio results

• Ivan Marri,
• Marco Govoni and
• Stefano Ossicini

Beilstein J. Nanotechnol. 2015, 6, 343–352, doi:10.3762/bjnano.6.33

• -Computing Interuniversity Consortium CINECA for support and high-performance computing resources under the Italian Super-Computing Resource Allocation (ISCRA) initiative, PRACE for awarding us access to resource IBM BG/Q based in Italy at CINECA, and the European Community Seventh Framework Programme (FP7

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

• Recherche (No. ANR-13-BS07-0022-01). B. L. G. thanks the French GENCI-CINES center for high-performance computing resources (grant x2014080649).

Nanometer-resolved mechanical properties around GaN crystal surface steps

• Jörg Buchwald,
• Marina Sarmanova,
• Bernd Rauschenbach and
• Stefan G. Mayr

Beilstein J. Nanotechnol. 2014, 5, 2164–2170, doi:10.3762/bjnano.5.225

• the German Excellence Initiative. A grant of computing time by the Center for Information Services and High Performance Computing (ZIH), TU Dresden, is gratefully acknowledged. This work is funded by the SAW award of the German Leibniz Association (SAW-2011-IOM-2).

Mesoporous cerium oxide nanospheres for the visible-light driven photocatalytic degradation of dyes

• Subas K. Muduli,
• Songling Wang,
• Shi Chen,
• Chin Fan Ng,
• Cheng Hon Alfred Huan,
• Tze Chien Sum and
• Han Sen Soo

Beilstein J. Nanotechnol. 2014, 5, 517–523, doi:10.3762/bjnano.5.60

• Singapore, 10 Kent Ridge, Singapore 119260 Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371 Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, #16-16 Connexis

Structural development and energy dissipation in simulated silicon apices

• Samuel Paul Jarvis,
• Lev Kantorovich and
• Philip Moriarty

Beilstein J. Nanotechnol. 2013, 4, 941–948, doi:10.3762/bjnano.4.106

• Commission’s ICT-FET programme via the Atomic Scale and Single Molecule Logic gate Technologies (AtMol) project, Contract No. 270028 and for access to the University of Nottingham High Performance Computing Facility.

Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport

• Pavel V. Komarov,
• Pavel G. Khalatur and
• Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2013, 4, 567–587, doi:10.3762/bjnano.4.65

Models of the interaction of metal tips with insulating surfaces

• Thomas Trevethan,
• Matthew Watkins and
• Alexander L. Shluger

Beilstein J. Nanotechnol. 2012, 3, 329–335, doi:10.3762/bjnano.3.37

• the cluster tip and periodic tip, and an identical periodic tip but with energies determined from plane-wave (VASP) calculations [7]. Acknowledgements MW would like to acknowledge funding from the Leverhulme Trust. The authors also acknowledge the use of the UCL Legion High Performance Computing