jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Moreno Comelli | D. Andreuccetti | Nicola Zoppetti | Eugenio Mattei | Giancarlo Burriesci | Rosaria Falsaperla | Simona D’Agostino | Carlo Grandi | Marco Valentini | A. Bogi | Nicola Stacchini | Riccardo Di Liberto
Source: Book of Abstracts (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

WebNir: Web-based tools for assessing occupational exposure to Non-Ionizing Radiation Ionizing radiation ; Computer science ; Non-ionizing radiation ; Irradiation ; Physics ; Optics ; Nuclear physics Graphite, nuclear technology, radiation studies ; Radiation Dose and Imaging
Authors: Igor Djerdj | Dalibor Tatar | Jelena Kojcinovic | Srijita Nundy | Habib Ullah | Aritra Ghosh | Asif Ali Tahir | Bernd Smarsly
Source: Book of Abstracts (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Band gap engineering in novel fluorite-type rare earth high-entropy oxides (RE-HEOs) with computational and experimental validation for photocatalytic water splitting applications Fluorite ; Photocatalysis ; Materials science ; Band gap ; Earth (classical element) ; Water splitting ; Astrobiology ; Physics ; Chemistry ; Optoelectronics ; Astronomy ; Metallurgy Catalytic Processes in Materials Science ; Electronic and Structural Properties of Oxides ; High-Temperature Coating Behaviors
Authors: Anush Vardanyan | Laura Ghalachyan | Anna Tadevosyan | Anghela Stepanyan | Anahit Hakobjanyan | Anush Sardaryan | Mahsa Daryadar
Source: Book of Abstracts (article, 2022-01-01)
Field: Chemistry — Analytical Chemistry

The study of gross beta-radioactivity of Eleutherococcus senticosus and of some several medicinal plants in hydroponics and soil of Ararat Valley and Dilijan forest zone Hydroponics ; Environmental science ; Botany ; Biology Heavy Metals in Plants ; Advances in Cucurbitaceae Research ; Nuclear Physics and Applications
Authors: Golokesh Santra | Emmanouil Semidalas | Nisha Mehta | Amir Karton | Jan M. L. Martin
Source: arXiv (Cornell University) (preprint, 2022-08-02)
Field: Materials Science — Materials Chemistry

S66x8 Noncovalent Interactions Revisited: New Benchmark and Performance of Composite Localized Coupled-Cluster Methods The S66x8 noncovalent interactions benchmark has been re-evaluated at the "sterling silver" level, using explicitly correlated MP2-F12 near the complete basis set limit, CCSD(F12*)/aug-cc-pVTZ-F12, and a (T) correction from conventional CCSD(T)/sano-V{D,T}Z+ calculations. The revised reference value disagrees by 0.1 kcal/mol RMS with the original Hobza benchmark and its revision by Brauer et al, but by only 0.04 kcal/mol variety from the "bronze" level data in Kesharwani et al., Aust. J. Chem. 71, 238-248 (2018). We then used these to assess the performance of localized-orbital coupled cluster approaches with and without counterpoise corrections, such as PNO-LCCSD(T) as implemented in MOLPRO, DLPNO-CCSD (T1) as implemented in ORCA, and LNO-CCSD(T) as implemented in MRCC, for their respective "Normal", "Tight", and "very Tight" settings. We also considered composite approaches combining different basis sets and cutoffs. Furthermore, in order to isolate basis set convergence from domain truncation error, for the aug-cc-pVTZ basis set we compared PNO, DLPNO, and LNO approaches with canonical CCSD(T). We conclude that LNO-CCSD(T) with veryTight criteria performs very well for "raw" (CP-uncorrected), but struggles to reproduce counterpoise-corrected numbers even for veryVeryTight criteria: this means that accurate results can be obtained using either extrapolation from basis sets large enough to quench basis set superposition error (BSSE) such as aug-cc-pV{Q,5}Z, or using a composite scheme such as Tight{T,Q}+1.11[vvTight(T) - Tight(T)]. In contrast, PNO-LCCSD(T) works best with counterpoise, while performance with and without counterpoise is comparable for DLPNO-CCSD(T1). Among more economical methods, the highest accuracies are seen for dRPA75-D3BJ, ωB97M-V, ωB97M(2), revDSD-PBEP86-D4, and DFT(SAPT) with a TDEXX or ATDEXX kernel. Counterpoise ; Extrapolation ; Coupled cluster ; Basis set ; Basis (linear algebra) ; Benchmark (surveying) ; Truncation (statistics) ; Physics ; Limit (mathematics) ; Statistical physics ; Mathematics ; Atomic physics ; Quantum mechanics ; Mathematical analysis ; Statistics ; Density functional theory ; Molecule ; Geometry Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Serbülent Türk | Mahmut Özacar
Source: International Journal of Life Sciences and Biotechnology (article, 2022-10-26)
Field: Materials Science — Polymers and Plastics

Nitrogen-Doped Carbon Quantum Dots-Gellan Gum As An Innovative Self-Healable Hydrogel Composite Tension sensors can be widely applied to detect body movements and monitor physiological signals. Hydrogels with conductive properties draw attention among the studies in this field. However, their application is limited because hydrogels can be easily damaged during use. In this study, a self-healing conductive hydrogel was produced by adding nitrogen-doped carbon quantum dots (NCQDs) to gellan gum (GG) polymer. The self-healing property of the hydrogen bonds in the prepared polymeric matrix network to a certain extent and the conductivity were supported by the addition of NCQDs. The electrical recovery process of the hydrogel in the 1, 2, and 3 cutting/healing cycles was illustrated by a visually designed LED bulb serial circuit. As a result of connecting the obtained 3D hydrogel to a real-time resistance change measurement system, the resistance changes in the cutting/healing cycles were monitored. The duration of the total cut-healing process, including cut and contact time, was 2.12 s. In addition, a free-standing gel bridge was formed after joining the two cut pieces of cylindrical hydrogels. Due to the resulting hydrogel composite properties, it has promising potential in various applications such as personal health diagnosis, human activity monitoring, and human-motion sensors. Gellan gum ; Self-healing hydrogels ; Materials science ; Composite number ; Self-healing ; Nanotechnology ; Polymer ; Composite material ; Chemical engineering ; Chemistry ; Polymer chemistry Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Electrochemical sensors and biosensors
Authors: Caitlin A. McCandler | Jakob C. Dahl | Kristin A. Persson
Source: ChemRxiv (preprint, 2022-07-21)
Field: Materials Science — Materials Chemistry

Phosphine-stabilized hidden ground states in gold clusters investigated via a Au_n(PH_3)_m database Nanoclusters are promising materials for catalysis and sensing owing to their large surface areas and unique electronic structures which can be tailored through composition, geometry, and chemistry. However, relationships correlating synthesis parameters directly to outcomes are limited. While previous computational studies have mapped the potential energy surface of specific systems of bare nanoclusters by generating and calculating the energies of reasonable structures, it is known that environmental ions and ligands crucially impact the final shape and size. In this work, phosphine-stabilized gold is considered as a test system and DFT calculations are performed for clusters with and without ligands, producing a database containing >10,000 structures for Au_n(PH_3)_m, (n ≤ 12). We find that the ligation of phosphines affects the thermodynamic stability, bonding, and electronic structure of Au nanoclusters, specifically such that ‘hidden’ ground state cluster geometries are stabilized that are dynamically unstable in the pure gold system. Further, the addition of phosphine introduces steric effects that induce a transition from planar to non-planar structures at 4-5 Au atoms rather than up to 13-14 Au atoms as previously predicted for bare clusters. This work highlights the importance of considering the ligand environment in the prediction of nanocluster morphology and functionality, which adds complexity as well as a rich opportunity for tunability. Nanoclusters ; Cluster (spacecraft) ; Phosphine ; Steric effects ; Chemical physics ; Electronic structure ; Ligand (biochemistry) ; Chemistry ; Ground state ; Ion ; Materials science ; Crystallography ; Computational chemistry ; Nanotechnology ; Database ; Catalysis ; Computer science ; Atomic physics ; Physics ; Stereochemistry ; Organic chemistry Nanocluster Synthesis and Applications ; Machine Learning in Materials Science ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Hakan Kandemir
Source: Hittite Journal of Science & Engineering (article, 2022-09-27)
Field: Chemistry — Organic Chemistry

Synthesis of New Methoxy Actived Mono and Bis-indole Compounds An indole hydrazone has successfully been synthesized employing Schiff base reaction conditions starting from 4,6-dimethoxy-2,3-diphenylindole-7-carbaldehyde with hydrazine hydrate. The reaction of this compound with acetone yielded indole based imine compound. The structure of targeted compound was identified by mass and 1H spectroscopy along with single crystal X-ray diffraction technique. Also, bromination of bis-indole with N-bromo succinimide was produced corresponding bromo bis-indol derivative. Indole test ; Hydrazone ; Succinimide ; Chemistry ; Hydrazine (antidepressant) ; Hydrate ; Imine ; Derivative (finance) ; Acetone ; Organic chemistry ; Single crystal ; Halogenation ; Schiff base ; Polymer chemistry ; Stereochemistry ; Medicinal chemistry ; Crystallography ; Catalysis ; Chromatography Synthesis of Indole Derivatives ; Synthesis and Biological Evaluation ; Synthesis and Reactions of Organic Compounds
Authors: Wen‐Zhen Fu | Yang Yang
Source: Chem Catalysis (article, 2022-12-01)
Field: Chemistry — Organic Chemistry

Undirected biocatalytic amination of unactivated C(sp3)−H bonds Nitrene ; Amination ; Chemistry ; Surface modification ; Catalysis ; Combinatorial chemistry ; Cyclic amines ; Organic chemistry ; Stereochemistry Synthesis and Catalytic Reactions ; Pharmacogenetics and Drug Metabolism ; Cyclopropane Reaction Mechanisms
Authors: Danying Cui | Jin Liu | Haima Yang
Source: Computational Intelligence and Neuroscience (article, 2022-09-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Study of Fano Resonance Effects in Graphene-Grating Composite Structures In order to optimize the sensitivity and detection accuracy of Fano resonance optical sensors, a sensing model of graphene-grating composite micro-nanostructure with high sensing performance is proposed based on the optical properties of graphene and grating. By studying the reflection spectra and field distribution characteristics of the structure, the sensing mechanism of Fano resonance generated by the structure is elaborated, and the parameters affecting the Fano resonance sensing performance are analyzed to enhance the Fano resonance sensing performance by optimizing the structural parameters, and the Fano resonance reflection spectral curve with high-sensitivity and high-quality factor (FOM) value is obtained. The results show that when the grating period <i>P</i>=300 nm, the grating height <i>T</i>1 = 110 nm, and the silver film thickness <i>T</i>2 = 30 nm, the sensitivity of the structure is 980 nm/RIU and the quality factor FOM is 770RIU<sup>-1</sup> by changing the refractive index of the material to be measured. Fano resonance ; Graphene ; Grating ; Composite number ; Fano plane ; Materials science ; Resonance (particle physics) ; Nuclear magnetic resonance ; Nanotechnology ; Optoelectronics ; Physics ; Plasmon ; Composite material ; Mathematics ; Atomic physics ; Geometry Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; High voltage insulation and dielectric phenomena
Authors: Xiyue Wang | Yuanyuan Tian | Lili Lian | Hao Zhang | Bo Zhu | Wenxiu Gao | Dawei Lou
Source: LCGC North America (article, 2022-06-01)
Field: Chemistry — Analytical Chemistry

Determination of Organophosphate Esters in Water Samples Using Gas Chromatography– Mass Spectrometry (GC–MS) and Magnetic Solid-Phase Extraction (SPE) Based on Multi-Walled Carbon Nanotubes (MWCNTs) A method based on gas chromatography–mass spectrometry (GC–MS), coupled with magnetic solid-phase extraction (SPE) with multi-walled carbon-nanotube (MWCNT)-coated iron oxide (Fe3O4) as the adsorbent, was developed for analyzing four organophosphate esters in ambient water samples. The magnetic, MWCNT composites were prepared by hydrothermal synthesis and characterized with scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR) spectroscopy, and superconducting quantum interference device magnetometry (SQUID). The extraction and desorption conditions, such as adsorbent dosage, adsorption time, eluent type, and eluent volume, were studied. The adsorbent was used to extract analytes within 50 min. The limit of detection (LOD) was between 0.038–1 μg/L, and the limit of quantitation (LOQ) was between 0.10–3.59 μg/L. The method was applied to analyze organophosphate esters in environmental water samples. A 72.5–89.1% recovery was obtained by analyzing spiked samples with low-, medium-, and high-concentration analytes. The relative standard deviations (RSDs) were less than 10%. This method displayed better sensitivity and accuracy; therefore, it could be successfully used to detect organophosphate esters in environmental water samples. Chemistry ; Detection limit ; Solid phase extraction ; Chromatography ; Mass spectrometry ; Adsorption ; Gas chromatography ; Extraction (chemistry) ; Gas chromatography–mass spectrometry ; Column chromatography ; Fourier transform infrared spectroscopy ; Analytical Chemistry (journal) ; Organic chemistry ; Chemical engineering Analytical chemistry methods development ; Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors
Authors: J. A. Olowokere | U.G. Akpan | J. O. Okafor | S. M. Auta
Source: Journal of Engineering Research and Reports (article, 2022-12-22)
Field: Materials Science — Polymers and Plastics

Advances and Development in Hybrid Polymer Composite: The Way Forward This paper presents the unique and outstanding properties of hybrid polymer composite (HPC). The various classification of HPC based on the combination of matrices, fibres and fillers in use are brought to bear. The different techniques/methods employed in the production of hybrid polymer composites, ranging from hot press to cold press are being discussed. It is paramount to note that the production process of HPC from start to finish is not without some inherent and external challenges, such as agglomeration of fibre, fillers and weak interfacial adhesion between fillers and matrices. Chemical modification of fibre was identified as one of the ways of proffering solution to this drawback. This study also presents a wide range of the application of HPC as enumerated in this work. The degradation of HPC as a result of natural and accelerated weathering conditions such as ultra violet (UV) rays, heat caused by high temperature, rain and humidity was also discussed. The durability and lifespan of these HPC can be strengthened and prolonged through the use of intumescents and other additives. All of these can help in improving the resistance of HPC to adverse weathering conditions. Durability ; Composite number ; Materials science ; Composite material ; Polymer ; Weathering ; Degradation (telecommunications) ; Economies of agglomeration ; Process engineering ; Computer science ; Chemical engineering ; Engineering Natural Fiber Reinforced Composites ; Innovative concrete reinforcement materials ; Electrospun Nanofibers in Biomedical Applications
Authors: Mukhayyarotin Niswati Rodliyatul Jauhariyah | Ahmad Marzuki
Source: MATEC Web of Conferences (review, 2022-01-01)
Field: Materials Science — Ceramics and Composites

Optical Properties of Erbium-Doped Tellurite Glasses: A Review and Bibliometric Study The aim of this paper is to review the optical properties of tellurite glasses doped by erbium and describe their bibliometric study about it. The research documents on of optical properties of tellurite glasses doped by erbium in the Scopus database are 115, start from 1999 until now. The visualization of the research assisted by VOSviewer software. There are three clusters: (1) red cluster for the optical properties begin from the fabrication process until the characterization of glasses based on the geometrical optics phenomena, (2) green cluster for the emission spectra until the analysis using McCumbers Theory, and (3) erbium-doped tellurite glasses optical properties based on energy transfer and XRD analysis on the blue cluster. Based on the Scopus documents, not too many researchers are concerned with researching erbium-doped tellurite glasses, never more than 12 documents per year. However, the researchers are consistent to explore further exploring the characteristics of the optical properties of glass exposed to erbium ion for laser applications.The research funding shows that the tellurite glasses doped by erbium are being developed for laser applications. Erbium ; Doping ; Materials science ; Cluster (spacecraft) ; Scopus ; Laser ; Characterization (materials science) ; 3D optical data storage ; Fabrication ; Optics ; Engineering physics ; Optoelectronics ; Computer science ; Nanotechnology ; Physics ; Chemistry Glass properties and applications ; Solid State Laser Technologies ; Phase-change materials and chalcogenides
Authors: Šime Ukić | Danijela Ašperger | Tomislav Bolanča
Source: Separations (review, 2022-05-27)
Field: Chemistry — Spectroscopy

A Brief Review of Chromatography in Croatia Although the Republic of Croatia is a relatively small country geographically, it can boast numerous scientists who have left indelible marks in various scientific fields. However, this paper is exclusively about chromatography as one of the most important analytical techniques of our time. The development of chromatography in the Republic of Croatia and the role that three institutions have played in it—the Faculty of Chemical Engineering and Technology of the University of Zagreb, the Croatian Society of Chemical Engineers, and the Central European Group for Separation Sciences—will be briefly discussed. Croatian ; The Republic ; Political science ; Library science ; Regional science ; Geography ; Computer science ; Philosophy ; Epistemology Analytical Chemistry and Chromatography ; Spectroscopy and Chemometric Analyses
Authors: Ying Yang
Source: Frontiers in Physics (article, 2022-10-19)
Field: Materials Science — Materials Chemistry

Cubic Ca3I3P with ideal charge-two triple point A recent study reported the enhancement of thermoelectric response due to the presence of triple point phonons [Phys. Rev. Mater 2, 114204 (2018)]. Because the topological triple point phonons field is still at its early stage, it is necessary to search for realistic materials with ideal triple point phonons. In this work, we show that cubic Ca 3 I 3 P is an excellent material to host the ideal charge-two triple points at high-symmetry points <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="m1"><mml:mrow><mml:mi>Γ</mml:mi></mml:mrow></mml:math> and H. Because the charge-two triple points have a topological charge of | C | = 2, two arc-shaped surface states emanating from the projections of each charge-two triple nodal point can be found in cubic Ca 3 I 3 P. It is hoped that the ideal charge-two triple point phonons and the clean phononic arc-shaped surface states in Ca 3 I 3 P can be experimentally confirmed shortly. Triple point ; Ideal (ethics) ; Charge (physics) ; Phonon ; Ideal point ; Physics ; Condensed matter physics ; Quantum mechanics ; Geometry ; Mathematics ; Law Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications ; Topological Materials and Phenomena
Authors: Emmanuel Berlin | Veronica Lizano-Fallas | Ana Carrasco del Amor | Olatz Fresnedo | Susana Cristóbal
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-10-18)
Field: Chemistry — Spectroscopy

Nonionic surfactants can modify the thermal stability of globular and membrane proteins interfering with the thermal proteome profiling principles to identify protein targets ABSTRACT The membrane proteins are essential targets to understand cellular function. The unbiased identification of membrane protein targets is still the bottleneck for a system-level understanding of cellular response to stimuli or perturbations. It has been suggested to enrich the soluble proteome with membrane proteins by introducing nonionic surfactants in the solubilization solution. This strategy was aiming to simultaneous identify the globular and membrane protein targets by thermal proteome profiling principles. However, the thermal shift assay would surpass the cloud point temperature from the nonionic surfactants frequently utilized for membrane protein solubilization. It is expected that around the cloud point temperature, the surfactant micelles would suffer structural modifications altering protein solubility. Here, we show that the presence of nonionic surfactants can alter protein thermal stability from a mixed, globular and membrane, proteome. In the presence of surfactant micelles, the changes in proteins solubility analyzed after the thermal shift assay were affected by the thermal dependent modification of the micellar size, and its interaction with proteins. We demonstrate that the introduction of nonionic surfactants for the solubilization of membrane proteins is not compatible with the principles of target identification by thermal proteome profiling methodologies. Our results lead to explore thermal-independent strategies for membrane protein solubilization to assure confident membrane protein target identification. The proteome-wide thermal shift methods have already shown their capability to elucidate mechanisms of action from pharma, biomedicine, analytical chemistry, or toxicology and finding strategies, free from surfactants, to identify membrane protein targets would be the next challenge. Proteome ; Chemistry ; Membrane ; Membrane protein ; Micelle ; Solubilization ; Solubility ; Globular protein ; Biophysics ; Chromatography ; Biochemistry ; Biology ; Organic chemistry ; Aqueous solution Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Lipid Membrane Structure and Behavior