Supramolecular hydration structure of graphene-based hydrogels: density functional theory, green chemistry and interface application

• Hon Nhien Le,
• Duy Khanh Nguyen,
• Minh Triet Dang,
• Huyen Trinh Nguyen,
• Thi Bang Tam Dao,
• Trung Do Nguyen,
• Chi Nhan Ha Thuc and
• Van Hieu Le

Beilstein J. Nanotechnol. 2025, 16, 806–822, doi:10.3762/bjnano.16.61

• supramolecular hydration structures that preserve graphene nanosheets from the restacking through hydrophobic force, van der Waals force, and π–π interaction. In this manuscript, density functional theory and high-performance computing (HPC) are used for modeling and calculating van der Waals force between

• described in the results and discussion. Methods Computation method of density functional theory First-principles calculations based on DFT were conducted using the Vienna ab initio simulation software (VASP) and a high-performance computing system (HPC). The projector-augmented wave method (PAW) was

• graphene structure was also calculated by HPC. The resulting formation energy is −10.6414 eV/supercell (Table 1). In the optimal structure (Figure 1c and 1d), hydrogen atoms of the water molecule are oriented toward graphene sheets due to the hydrogen–π interaction. It is noteworthy that the enlarged

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

• engineering in establishing data and information standards to facilitate interoperability. Furthermore, the paper explores the role of deployment technologies in managing HPC infrastructures. It also addresses the pairing of these technologies with user-friendly development tools to support the adoption of

• 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

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

• 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

Ultralow-energy amorphization of contaminated silicon samples investigated by molecular dynamics

• Grégoire R. N. Defoort-Levkov,
• Alan Bahm and
• Patrick Philipp

Beilstein J. Nanotechnol. 2023, 14, 834–849, doi:10.3762/bjnano.14.68

• HPC cluster of the Luxembourg Institute of Science and Technology. The simulations aim to reproduce a continuous sputtering process in experiments. Argon atoms are accelerated (at various angles and energies) towards the sample surface. The resulting collision cascade is modelled in the sample

Multilayer capsules made of weak polyelectrolytes: a review on the preparation, functionalization and applications in drug delivery

• Varsha Sharma and
• Anandhakumar Sundaramurthy

Beilstein J. Nanotechnol. 2020, 11, 508–532, doi:10.3762/bjnano.11.41

Electronic properties of several two dimensional halides from ab initio calculations

• Mohamed Barhoumi,
• Ali Abboud,
• Lamjed Debbichi,
• Moncef Said,
• Torbjörn Björkman,
• Dario Rocca and
• Sébastien Lebègue

Beilstein J. Nanotechnol. 2019, 10, 823–832, doi:10.3762/bjnano.10.82

• different monolayers with experimental values () of bulk structure [41]. (D: direct bandgap, I: indirect bandgap). Supporting Information Supporting Information File 128: Vibrational properties of the compounds. Acknowledgements This work was performed using HPC resources from GENCI-CCRT/CINES (Grant No

Evidence of friction reduction in laterally graded materials

• Roberto Guarino,
• Gianluca Costagliola,
• Federico Bosia and
• Nicola Maria Pugno

Beilstein J. Nanotechnol. 2018, 9, 2443–2456, doi:10.3762/bjnano.9.229

• by the Italian Ministry of Education, University and Research (MIUR), under the “'Departments of Excellence”' grant L. 232/2016. Computational resources were provided by the C3S centre at the University of Torino (c3s.unito.it) and hpc@polito (http://www.hpc.polito.it).

Controllable one-pot synthesis of uniform colloidal TiO₂ particles in a mixed solvent solution for photocatalysis

• Jong Tae Moon,
• Seung Ki Lee and
• Ji Bong Joo

Beilstein J. Nanotechnol. 2018, 9, 1715–1727, doi:10.3762/bjnano.9.163

• TiO2 precursor. Specifically, a typical synthesis involves three steps, as illustrated in Scheme 1: 1) the formation of TiO2 nucleates and subsequent growth of amorphous TiO2 spheres by a sol–gel reaction of titanium butoxide (TBOT) in the mixed solvent with hydroxypropylcellulose (HPC) as a surfactant

• ratio increased in the mixed solvent, the precursor (TBOT) and surfactant (HPC), which have many hydrophilic hydroxy groups, were not stable in the mixed solvent. TBOT is not miscible and results in a separated phase, and HPC does not dissolve in the ACN solution. HPC (10 mg) could not be dissolved in

• ACN solution (10 mL) in the range of solvent conditions used in our works (Supporting Information File 1, Figure S1a). However, HPC (10 mg) can completely be dissolved in 10 mL of ethanol (Supporting Information File 1, Figure S1b). In addition, when we tried to dissolve TBOT in pure acetonitrile

Sulfur-, nitrogen- and platinum-doped titania thin films with high catalytic efficiency under visible-light illumination

• Boštjan Žener,
• Lev Matoh,
• Giorgio Carraro,
• Bojan Miljević and
• Romana Cerc Korošec

Beilstein J. Nanotechnol. 2018, 9, 1629–1640, doi:10.3762/bjnano.9.155

• observed for samples S3_N0.5+2% Pt (k1 = 0.53 h−1) and S3_N0.5+0.015M Pt (k1 = 0.55 h−1). Conclusion Nitrogen (N), sulfur (S) and platinum (Pt)-doped titania thin films were prepared by a particulate sol–gel synthesis. An organic polymer (hydroxypropyl cellulose; HPC) was added to increase the porosity of

• nitrate (NH4NO3) from Zorka Šabac; hydroxypropyl cellulose (HPC, Mw = 100.000 g/mol) from Sigma-Aldrich; plasmocorinth B (PB, dye content ≈60%) from Sigma-Aldrich; thiourea (pro analysis) from Kemika and urea (98%) from Acros Organics. Synthesis Titanium dioxide was prepared by a particulate sol–gel

• , which acted as sources of metal and nonmetal dopants (e.g., urea, thiourea, ammonium nitrate – NH4NO3, chloroplatinic acid – H2PtCl6) and hydroxypropyl cellulose (HPC, an organic polymer, which increases the porosity of materials) were added. After deposition on glass substrates with dip-coating, the

Inelastic electron tunneling spectroscopy of difurylethene-based photochromic single-molecule junctions

• Youngsang Kim,
• Safa G. Bahoosh,
• Dmytro Sysoiev,
• Thomas Huhn,
• Fabian Pauly and
• Elke Scheer

Beilstein J. Nanotechnol. 2017, 8, 2606–2614, doi:10.3762/bjnano.8.261

• program, namely the bwUniCluster and the JUSTUS HPC facility.

Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study

• Hao Tang,
• Nathalie Tarrat,
• Véronique Langlais and
• Yongfeng Wang

Beilstein J. Nanotechnol. 2017, 8, 2484–2491, doi:10.3762/bjnano.8.248

• deckchair conformation) adsorbed on Au(111) surface in the HS and IS states. The reference is HS at the hollow-fcc site. Acknowledgements This work was granted access to the HPC resources of CALMIP supercomputing centre under the allocations p0686 and p1303.

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

Intercalation of Si between MoS₂ layers

• Rik van Bremen,
• Qirong Yao,
• Soumya Banerjee,
• Deniz Cakir,
• Nuri Oncel and
• Harold J. W. Zandvliet

Beilstein J. Nanotechnol. 2017, 8, 1952–1960, doi:10.3762/bjnano.8.196

• in this work are provided by the Computational Research Center (HPC-Linux cluster) at UND.

Cationic PEGylated polycaprolactone nanoparticles carrying post-operation docetaxel for glioma treatment

• Cem Varan and
• Erem Bilensoy

Beilstein J. Nanotechnol. 2017, 8, 1446–1456, doi:10.3762/bjnano.8.144

• nanoparticles were administered as a dispersion in the hydroxypropylcellulose (HpC) Klucel™ bioadhesive film. The aim was to develop an implantable, local nanomedicine capable of prolonged release at the tumor site to create a drug reservoir after surgical removal of glioma, avoiding progression and recurrence

• effective for the high encapsulation efficacy as well as smaller particle size as shown in the literature [56][58]. In vitro release studies The in vitro release profile of docetaxel from nanoparticle dispersion and nanoparticle-loaded HpC films was determined using the dialysis bag method in PBS pH 7.4

• by the encapsulation data shown in Figure 4 that DOC is largely adsorbed onto the coating layer and therefore released rapidly by desorption of the drug from the nanoparticle surface. The slower release was achieved by loading the DOC nanoparticles into a HpC film. By examining the release profiles

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

• and silicon monochalcogenides introduced in this work. In the table denotes the hole effective mass, the electron effective mass, and me the electron mass. Acknowledgements We thank the access to HPC resources from GENCI-CCRT/CINES (Grant x2017-085106). Parts of the calculations were performed in

The role of 2D/3D spin-polarization interactions in hybrid copper hydroxide acetate: new insights from first-principles molecular dynamics

• Ziyad Chaker,
• Guido Ori,
• Mauro Boero and
• Carlo Massobrio

Beilstein J. Nanotechnol. 2017, 8, 857–860, doi:10.3762/bjnano.8.86

• system for S = 0 (black circles) and S = 8 (red pentagons) as a function of the pressure. Solid lines are guides to the eye. Acknowledgements We acknowledge computational facilities provided by HPC Equipe@MESO at the University of Strasbourg and the Idex Unistra program ”Investissements d’Avenir” (2015

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

Invariance of molecular charge transport upon changes of extended molecule size and several related issues

• Ioan Bâldea

Beilstein J. Nanotechnol. 2016, 7, 418–431, doi:10.3762/bjnano.7.37

• minimally extended molecule yield identical physical properties. Acknowledgements This research was supported in part by the bwHPC initiative and the bwHPC-C5 project [50] provided through associate computer services bwUniCluster and the JUSTUS HPC facility at the University of Ulm. Financial support

Neutral and charged boron-doped fullerenes for CO₂ adsorption

• Suchitra W. de Silva,
• Aijun Du,
• Wijitha Senadeera and
• Yuantong Gu

Beilstein J. Nanotechnol. 2014, 5, 413–418, doi:10.3762/bjnano.5.49

• ) and the High Performance Computer (HPC) resources in Queensland University of Technology (QUT) are gratefully acknowledged.

Magnetic anisotropy of graphene quantum dots decorated with a ruthenium adatom

• Igor Beljakov,
• Velimir Meded,
• Franz Symalla,
• Karin Fink,
• Sam Shallcross and
• Wolfgang Wenzel

Beilstein J. Nanotechnol. 2013, 4, 441–445, doi:10.3762/bjnano.4.51

• 100 Å away from the flake plane. Acknowledgements We acknowledge financial support from EC FP7 e-infrastructures project MMM@HPC (GA 261594). KF thanks for support by the DFG-funded Transregional Collaborative Research Center SFB/TRR 88 “3 MET”. SS acknowledges the financial support of the

Graphite, graphene on SiC, and graphene nanoribbons: Calculated images with a numerical FM-AFM

• Fabien Castanié,
• Laurent Nony,
• Sébastien Gauthier and
• Xavier Bouju

Beilstein J. Nanotechnol. 2012, 3, 301–311, doi:10.3762/bjnano.3.34

• SiC substrate (yellow, silicon atoms; black, carbon atoms). Acknowledgements Authors acknowledge the Agence Nationale de la Recherche with the PNANO project MolSiC (ANR-08-P058-36). This researchers were granted access to the HPC resources of CALMIP under the allocation 2011-[P0832]. F.C. thanks N