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

• concept involves utilizing models to represent the underlying physics or chemistry of the system, while incorporating data-driven approaches to enhance the accuracy and predictive power of these models. Data-driven techniques provide valuable insights into the complex relationships and interactions within

• . Physics-based models are built upon fundamental principles and equations, capturing the underlying physics or chemistry of materials. These models describe the interactions between atoms, molecules, or particles, allowing researchers to simulate and predict material properties and behavior at different

Polymer lipid hybrid nanoparticles for phytochemical delivery: challenges, progress, and future prospects

• Iqra Rahat,
• Pooja Yadav,
• Aditi Singhal,
• Mohammad Fareed,
• Jaganathan Raja Purushothaman,
• Mohammed Aslam,
• Raju Balaji,
• Sonali Patil-Shinde and
• Md. Rizwanullah

Beilstein J. Nanotechnol. 2024, 15, 1473–1497, doi:10.3762/bjnano.15.118

• International University, Erbil 44001, Kurdistan Region, Iraq Center for Global Health Research, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences (SIMATS), Saveetha University, Chennai-602105, Tamil Nadu, India Department of Pharmaceutical Chemistry, Dr. D.Y Patil

• ., erythrocytes) to develop membrane-camouflaged PLHNPs. These hybrid nanocarriers are also called biomimetic hybrid nanocarriers because their surface chemistry mimics natural cell membranes [57]. The PLHNPs are coated with cell membranes via the extrusion technique. The coating of PLHNPs with red blood cells

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

• Kamal Kumar,
• Nora H. de Leeuw,
• Jost Adam and
• Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

• Kamal Kumar Nora H. de Leeuw Jost Adam Abhishek Kumar Mishra Department of Physics, Applied Science Cluster, School of Advanced Engineering, University of Petroleum and Energy Studies (UPES), Bidholi via Premnagar, Dehradun, Uttarakhand 248007, India School of Chemistry, University of Leeds, Leeds

Ion-induced surface reactions and deposition from Pt(CO)₂Cl₂ and Pt(CO)₂Br₂

• Mohammed K. Abdel-Rahman,
• Patrick M. Eckhert,
• Atul Chaudhary,
• Johnathon M. Johnson,
• Jo-Chi Yu,
• Lisa McElwee-White and
• D. Howard Fairbrother

Beilstein J. Nanotechnol. 2024, 15, 1427–1439, doi:10.3762/bjnano.15.115

• Mohammed K. Abdel-Rahman Patrick M. Eckhert Atul Chaudhary Johnathon M. Johnson Jo-Chi Yu Lisa McElwee-White D. Howard Fairbrother Department of Chemistry, Johns Hopkins University, Baltimore, MD, 21218, USA Department of Chemistry, University of Florida, Gainesville, Florida, 32611-7200, USA

A biomimetic approach towards a universal slippery liquid infused surface coating

• Ryan A. Faase,
• Madeleine H. Hummel,
• AnneMarie V. Hasbrook,
• Andrew P. Carpenter and
• Joe E. Baio

Beilstein J. Nanotechnol. 2024, 15, 1376–1389, doi:10.3762/bjnano.15.111

• is anchored to a substrate, creating a smooth liquid layer that is energetically favored to interact with the solid surface. The surface chemistry of the anchoring layer is crucial to the viability of the overall coating as the lubricant must have a greater affinity for the substrate surface than for

• defined by either a porous or flat solid surface that consists of chemistry that is similar to the pervading liquid [11][17]. The substrate serves an anchor to a lubricant, which provides a smooth liquid layer that provides some sort of resistance to surface adhesion. The liquid is anchored to the surface

• ][13], anodization [3][14], silane chemistry [18], and polymer multilayers [5][15]. While these methods are effective, there is often a requirement for a specific chemical environment, like a plasma processing step or the growth of an oxide layer. In this investigation, we aim to simplify the

Nanoarchitectonics with cetrimonium bromide on metal nanoparticles for linker-free detection of toxic metal ions and catalytic degradation of 4-nitrophenol

• Akash Kumar and
• Raja Gopal Rayavarapu

Beilstein J. Nanotechnol. 2024, 15, 1312–1332, doi:10.3762/bjnano.15.106

• that is rapid and affordable for the detection of heavy metal ions as well as for the degradation of organic pollutants such as 4-nitrophenol. Developing a robust sensing platform based on metal nanoparticles requires a modulation of the surface chemistry, which is governed by the choice of capping

Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans

• Romana Petry,
• James M. de Almeida,
• Francine Côa,
• Felipe Crasto de Lima,
• Diego Stéfani T. Martinez and
• Adalberto Fazzio

Beilstein J. Nanotechnol. 2024, 15, 1297–1311, doi:10.3762/bjnano.15.105

• interaction of GO with tannic acid (TA) and its consequences for GO toxicity. We focused on understanding how TA interacts with GO, its impact on the material surface chemistry, colloidal stability, as well as, toxicity and biodistribution using the Caenorhabditis elegans model. Employing computational

• , carboxyl, ether, and carbonyl groups. The sheets present different levels of oxidation as well as specific structures such as edges, wrinkles, and holes. Because of its surface chemistry, GO has better water solubility than graphene; furthermore, it is straightforward to be functionalized and synthesized

• understand how GO’s toxicity changes regarding surface modifications such as interactions with biomolecules. In this study, we investigate the interaction of GO with TA linked to its impacts on surface chemistry, colloidal stability, lethality, and biodistribution in the C. elegans model for the first time

Mn-doped ZnO nanopowders prepared by sol–gel and microwave-assisted sol–gel methods and their photocatalytic properties

• Cristina Maria Vlăduț,
• Crina Anastasescu,
• Silviu Preda,
• Oana Catalina Mocioiu,
• Simona Petrescu,
• Jeanina Pandele-Cusu,
• Dana Culita,
• Veronica Bratan,
• Ioan Balint and
• Maria Zaharescu

Beilstein J. Nanotechnol. 2024, 15, 1283–1296, doi:10.3762/bjnano.15.104

• Cristina Maria Vladuț Crina Anastasescu Silviu Preda Oana Catalina Mocioiu Simona Petrescu Jeanina Pandele-Cusu Dana Culita Veronica Bratan Ioan Balint Maria Zaharescu Institute of Physical Chemistry ‘‘Ilie Murgulescu’’ of the Romanian Academy, 202 Splaiul Independentei, 060021 Bucharest, Romania

• fluorescent compound, namely umbelliferone, a coumarin degradation product obtained in the presence of hydroxyl radicals. Figure 11a–c clearly shows that ·OH radicals are photogenerated to a greater extent by the MW catalyst. This could be the result of specific differences in surface chemistry of the two

• catalyst bandgap and its surface chemistry relative to reactant adsorption and photocatalytic activity were also clearly shown [56]. According to the abovementioned data, the possible routes for the present photocatalytic process can be described as follows: The main question to be answered is which of

Dual-functionalized architecture enables stable and tumor cell-specific SiO₂NPs in complex biological fluids

• Iris Renata Sousa Ribeiro,
• Raquel Frenedoso da Silva,
• Romênia Ramos Domingues,
• Adriana Franco Paes Leme and
• Mateus Borba Cardoso

Beilstein J. Nanotechnol. 2024, 15, 1238–1252, doi:10.3762/bjnano.15.100

• Iris Renata Sousa Ribeiro Raquel Frenedoso da Silva Romenia Ramos Domingues Adriana Franco Paes Leme Mateus Borba Cardoso Institute of Chemistry (IQ), University of Campinas (UNICAMP), Postal Code 13083- 970, Post Office Box 6154, Campinas, SP, Brazil Brazilian Synchrotron Light Laboratory (LNLS

Enhanced catalytic reduction through in situ synthesized gold nanoparticles embedded in glucosamine/alginate nanocomposites

• Chi-Hien Dang,
• Le-Kim-Thuy Nguyen,
• Minh-Trong Tran,
• Van-Dung Le,
• Nguyen Minh Ty,
• T. Ngoc Han Pham,
• Hieu Vu-Quang,
• Tran Thi Kim Chi,
• Tran Thi Huong Giang,
• Nguyen Thi Thanh Tu and
• Thanh-Danh Nguyen

Beilstein J. Nanotechnol. 2024, 15, 1227–1237, doi:10.3762/bjnano.15.99

• environment and biological systems. Consequently, integrating green chemistry principles into nanotechnology has become a focus of nanoscience research [6][7]. Numerous studies have highlighted the use of natural compounds or natural sources in the green synthesis of AuNPs [8][9]. Polysaccharides, in

Realizing active targeting in cancer nanomedicine with ultrasmall nanoparticles

• André F. Lima,
• Giselle Z. Justo and
• Alioscka A. Sousa

Beilstein J. Nanotechnol. 2024, 15, 1208–1226, doi:10.3762/bjnano.15.98

• , indicating the formation of a “permanently” bound (hard) protein corona. Moreover, given the appropriate combination of size and surface chemistry, nonspecific interactions between usNPs and proteins can be virtually eliminated (Figure 2C). Notably, achieving highly stable and “stealth” usNPs is feasible

• , usNPs are therefore more biocompatible than larger NPs. However, it is important to emphasize that the physicochemical and biological properties of usNPs are highly sensitive to NP size and surface chemistry [64][67][68], and usNPs can still impact protein activity, biochemical pathways, and cellular

• potential for tumor accumulation though passive targeting [76]. Fortunately, strategies to slow down renal clearance and extend the blood half-life of usNPs for more efficient tumor uptake are feasible, including fine-tuning hydrodynamic diameter (HD) through surface chemistry [77], controlling core density

Synthesis, characterization and anticancer effect of doxorubicin-loaded dual stimuli-responsive smart nanopolymers

• Ömür Acet,
• Pavel Kirsanov,
• Burcu Önal Acet,
• Inessa Halets-Bui,
• Dzmitry Shcharbin,
• Şeyda Ceylan Cömert and
• Mehmet Odabaşı

Beilstein J. Nanotechnol. 2024, 15, 1189–1196, doi:10.3762/bjnano.15.96

• Belarus, Minsk, Belarus Faculty of Arts and Science, Chemistry Department, Aksaray University, Aksaray, Turkey 10.3762/bjnano.15.96 Abstract Nanopolymers represent a significant group of delivery vehicles for hydrophobic drugs. In particular, dual stimuli-responsive smart polymer nanomaterials might be

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

• 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

Introducing third-generation periodic table descriptors for nano-qRASTR modeling of zebrafish toxicity of metal oxide nanoparticles

• Supratik Kar and
• Siyun Yang

Beilstein J. Nanotechnol. 2024, 15, 1142–1152, doi:10.3762/bjnano.15.93

• Supratik Kar Siyun Yang Chemometrics and Molecular Modeling Laboratory, Department of Chemistry and Physics, Kean University, 1000 Morris Avenue, Union, NJ 07083, USA 10.3762/bjnano.15.93 Abstract Metal oxide nanoparticles (MONPs) are widely used in medicine and environmental remediation because

• behavior in different oxidation states. This is particularly relevant in nanoparticle chemistry, where redox reactions are common. The density of a metal is a macroscopic property that influences the mass and volume of nanoparticles. Electron affinity measures the energy change when an electron is added to

Local work function on graphene nanoribbons

• Daniel Rothhardt,
• Amina Kimouche,
• Tillmann Klamroth and
• Regina Hoffmann-Vogel

Beilstein J. Nanotechnol. 2024, 15, 1125–1131, doi:10.3762/bjnano.15.91

• , Switzerland current address: Department of Physics, University of Basel, CH-4056 Basel, Switzerland Institute of Chemistry, University of Potsdam, Karl-Liebknecht-Str. 24–25, 14476 Potsdam-Golm, Germany 10.3762/bjnano.15.91 Abstract Graphene nanoribbons show exciting electronic properties related to the

Direct electron beam writing of silver using a β-diketonate precursor: first insights

• Katja Höflich,
• Krzysztof Maćkosz,
• Chinmai S. Jureddy,
• Aleksei Tsarapkin and
• Ivo Utke

Beilstein J. Nanotechnol. 2024, 15, 1117–1124, doi:10.3762/bjnano.15.90

• fragmentation of adsorbed precursor molecules on a substrate [5][6][7][8][9]. The precursor is typically supplied in gaseous phase. Exploiting the different complex pathways in electron-induced chemistry (such as formation of unstable intermediates and thermal assistance in adsorption and desorption) and the

• . Compared to the typically obtained granular structure of metallic nanoparticles in a carbonaceous matrix, the deposit composition and chemistry evolution are unexpected. The resulting deposit exhibits a carbon-rich body with a surface decorated with silver nanoparticles and an interfacial layer of

• overhanging 3D wire structures. Concerning the electron-induced chemistry, a strong dependence on the electron flux is revealed, leading to sharply distinguishable chemical regimes in the halo and in the deposit body. Here, a tendency towards incomplete dissociation at low electron fluxes and co-dissociation

Unveiling the potential of alginate-based nanomaterials in sensing technology and smart delivery applications

• Shakhzodjon Uzokboev,
• Khojimukhammad Akhmadbekov,
• Ra’no Nuritdinova,
• Salah M. Tawfik and
• Yong-Ill Lee

Beilstein J. Nanotechnol. 2024, 15, 1077–1104, doi:10.3762/bjnano.15.88

• preparation of alginate-based nanoparticles involves a series of steps that utilize green chemistry principles [52]. Green chemistry involves using sustainable and environmentally friendly processes to minimize the use of hazardous materials and reduce waste. To begin the preparation of alginate-based

Effect of wavelength and liquid on formation of Ag, Au, Ag/Au nanoparticles via picosecond laser ablation and SERS-based detection of DMMP

• Sree Satya Bharati Moram,
• Chandu Byram and
• Venugopal Rao Soma

Beilstein J. Nanotechnol. 2024, 15, 1054–1069, doi:10.3762/bjnano.15.86

• FESEM facilities and the School of Chemistry for the TEM facility. We sincerely thank the late Dr. Anik K. Razdan, LASTEC, India, for providing the DMMP sample. We thank the Director of ACRHEM for the fruitful discussions. We acknowledge the support of Dr. Bikash Ghose, HEMRL, Pune, for critical

Interface properties of nanostructured carbon-coated biological implants: an overview

• Mattia Bartoli,
• Francesca Cardano,
• Erik Piatti,
• Stefania Lettieri,
• Andrea Fin and
• Alberto Tagliaferro

Beilstein J. Nanotechnol. 2024, 15, 1041–1053, doi:10.3762/bjnano.15.85

• Materiali (INSTM), Via G. Giusti 9, 50121, Firenze, Italy Department of Chemistry, University of Turin, Via P. Giuria 7, 10125 Torino, Italy Department of Applied Science and Technology, Politecnico di Torino, Corso Duca Degli Abruzzi, 24, 10129, Torino, Italy 10.3762/bjnano.15.85 Abstract The interfaces

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

• spherical nanoparticles (NPs) upon cooling is studied through atomistic molecular dynamics simulations. The goal is to identify the morphological transformations occurring in the nanomaterials as well as to quantify their dependence on temperature, chemistry, and NP size. For diameters smaller than 3 nm

Beyond biomimicry – next generation applications of bioinspired adhesives from microfluidics to composites

• Dan Sameoto

Beilstein J. Nanotechnol. 2024, 15, 965–976, doi:10.3762/bjnano.15.79

• Creative Commons Attribution 3.0 Unported License, https://creativecommons.org/licenses/by/3.0. The source journal is © The Royal Society of Chemistry 2015. Panel (a) represents the fabrication process that may include gasket structures in addition to fibers and rigid backing layers to ensure that pressure

The effect of age on the attachment ability of stick insects (Phasmatodea)

• Marie Grote,
• Stanislav N. Gorb and
• Thies H. Büscher

Beilstein J. Nanotechnol. 2024, 15, 867–883, doi:10.3762/bjnano.15.72

• (Department of Functional Morphology and Biomechanics, Kiel University, Germany) for their technical assistance. Clara Igelmann (Kiel), Alexander Köhnsen (Wageningen University and Research, Netherlands) and Prof. Dr. Frank Edlich (Institute of Physiological Chemistry, Leipzig University, Germany) are thanked

Electron-induced ligand loss from iron tetracarbonyl methyl acrylate

• Hlib Lyshchuk,
• Atul Chaudhary,
• Thomas F. M. Luxford,
• Miloš Ranković,
• Jaroslav Kočišek,
• Juraj Fedor,
• Lisa McElwee-White and
• Pamir Nag

Beilstein J. Nanotechnol. 2024, 15, 797–807, doi:10.3762/bjnano.15.66

• Hlib Lyshchuk Atul Chaudhary Thomas F. M. Luxford Milos Rankovic Jaroslav Kocisek Juraj Fedor Lisa McElwee-White Pamir Nag J. Heyrovský Institute of Physical Chemistry, Czech Academy of Sciences, Dolejškova 3, 182 23 Prague, Czech Republic Department of Physical Chemistry, University of Chemistry

• and Technology, Technická 5, 16628 Prague, Czech Republic Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, United States 10.3762/bjnano.15.66 Abstract We probe the separation of ligands from iron tetracarbonyl methyl acrylate (Fe(CO)4(C4H6O2) or Fe(CO)4MA) induced by

• . Interesting differences also appear when this precursor is compared to structurally similar iron pentacarbonyl. The present findings shed light on the recent electron-induced chemistry of Fe(CO)4MA on a surface under ultrahigh vacuum. Keywords: electron collision; focused electron beam-induced deposition

Enhancing higher-order modal response in multifrequency atomic force microscopy with a coupled cantilever system

• Wendong Sun,
• Jianqiang Qian,
• Yingzi Li,
• Yanan Chen,
• Zhipeng Dou,
• Rui Lin,
• Peng Cheng,
• Xiaodong Gao,
• Quan Yuan and
• Yifan Hu

Beilstein J. Nanotechnol. 2024, 15, 694–703, doi:10.3762/bjnano.15.57

• resonant mode tracking the sample topography and the higher-order resonant mode providing information about mechanical properties [5][6]. Bimodal AFM is relatively simple to operate and offers improved imaging quality. Hence, it is widely applicable in diverse fields such as physics, chemistry, and biology

Laser synthesis of nanoparticles in organic solvents – products, reactions, and perspectives

• Theo Fromme,
• Sven Reichenberger,
• Katharine M. Tibbetts and
• Stephan Barcikowski

Beilstein J. Nanotechnol. 2024, 15, 638–663, doi:10.3762/bjnano.15.54

• Theo Fromme Sven Reichenberger Katharine M. Tibbetts Stephan Barcikowski Technical Chemistry I and Center for Nanointegration Duisburg-Essen (CENIDE), University of Duisburg-Essen, Universitätsstrasse 7, 45141 Essen, Germany Department of Chemistry, Virginia Commonwealth University, Richmond, VA

• , the corresponding reactions in organic liquids remain elusive, particularly because of the much greater complexity of carbon chemistry. To this end, this article first reviews the knowledge base of chemical reactions during LSPC and then deduces identifiable reaction pathways and mechanisms. This

• mechanisms of organic liquid decomposition and carbon shell formation are highlighted and discussed regarding current challenges and future perspectives of LSPC using organic liquids instead of water. Keywords: alloy; photochemistry; pyrolysis; radicals; surface chemistry; Introduction Since the first