Chemical reactivity of alliin and its molecular interactions with the M proteasepro of SARS-CoV-2 by López-Orozco Wendolyne, Mendoza-Huizar Humberto Luis, Álvarez-Romero Giaan Arturo, Torres-Valencia Jesús Martín, Sanchez-Zavala Maricruz

“…For electrophilic attacks, the more reactive sites are on the carbon atoms of the prop-2-ene moiety. The more active sites for nucleophilic attacks are located on the thioether group. …”
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Disorder-induced enhancement of lithium-ion transport in solid-state electrolytes by Zhimin Chen, Tao Du, N. M. Anoop Krishnan, Yuanzheng Yue, Morten M. Smedskjaer

“…We further establish bridges between dynamical characteristics, local structural features, and atomic rearrangements by applying a machine learning-based structure fingerprint termed “softness”. …”
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A Study on the Effect of the Boron Potential on the Mechanical Properties of the Borided Layers Obtained by Boron Diffusion at the Surface of AISI 316L Steel by E. Hernández-Sánchez, Y. M. Domínguez-Galicia, C. Orozco-Álvarez, R. Carrera-Espinoza, H. Herrera-Hernández, J. C. Velázquez

“…The boron potential was established by means of the available atoms of boron contained in a control volume inside a cylinder. …”
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Five Regioisomers of Dimethyl Dodecahedrane Derivatives: A Hybrid DFT B3LYP Study by Seol Lee, YongJae Cho, Kee Hag Lee

“…The LUMO of each of the derivatives was equivalently delocalized over the void within the cage, implying that dimethyl derivatives are able to encapsulate atoms at the center of the cage. The HOMO was limitedly delocalized on the cage. …”
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Automated identification of bulk structures, two-dimensional materials, and interfaces using symmetry-based clustering by Thea Denell, Lauri Himanen, Markus Scheidgen, Claudia Draxl

“…The software implementation is provided in the open-source Python package, MatID, exploiting synergies with popular atomic-structure manipulation libraries and extending the accessibility of those libraries through the NOMAD platform.…”
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Characterization of mineral composition of leaves and flowers of wild-growing Sambucus nigra by Qazimi Bujar, Stafilov Trajče, Andonovska Katerina Bačeva, Tašev Krste, Geskovski Nikola, Dragusha Shpend, Koraqi Hyrije, Ejupi Valon

“…The minerals were determined by the application of inductively coupled plasma-atomic emission spectrometry (ICP-AES) and inductively coupled plasma-mass spectrometry (ICP-MS). …”
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Structural Characterisation of Asphaltenes during Residue Hydrotreatment with Light Cycle Oil as an Additive by Yong-Jun Liu, Zhi-Feng Li

“…The findings imply that LCO added to AR during hydrotreating improves the degree of aromatic substitution, the total hydrogen/carbon atomic ratio per average molecule, the distance between aromatic sheets and aliphatic chains, and so forth, by modifying the colloidal nature and microstructure of asphaltene: this is beneficial for the further hydroprocessing of AR. …”
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Second harmonic generation from bound-state in the continuum-hosted few-layers van der Waals metasurface by Muhammad Naseer, Begum Azra, Su Zhaoxian, Huang Lingling

“…The metasurface sustains BIC at different thickness of the meta-atoms, which is highly desired for maintaining the accuracy in fabrications. …”
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Prediction of Gas Chromatography-Mass Spectrometry Retention Times of Pesticide Residues by Chemometrics Methods by Elaheh Konoz, Amir H. M. Sarrafi, Alireza Feizbakhsh, Zahra Dashtbozorgi

“…The six molecular descriptors that were considered to account for the effect of molecular structure on the retention time are number of nitrogen, Solvation connectivity index-chi 1, Balaban Y index, Moran autocorrelation-lag 2/weighted by atomic Sanderson electronegativity, total absolute charge, and radial distribution function-6.0/unweighted. …”
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Numerical Investigation of Droplet Properties of a Liquid Jet in Supersonic Crossflow by Yu-Qi Wang, Feng Xiao, Sen Lin, Yao-Zhi Zhou

“…The atomization process of a liquid jet in supersonic crossflow with a Mach number of 1.94 was investigated numerically under the Eulerian-Lagrangian scheme. …”
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Misfit Strain in Superlattices Controlling the Electron-Lattice Interaction via Microstrain in Active Layers by Nicola Poccia, Alessandro Ricci, Antonio Bianconi

“…Looking for unity in the diversity we find in all these materials a common lattice architecture: they are practical realizations of heterostructures at atomic limit made of superlattices of metallic active layers intercalated by spacers as predicted in 1993 by one of us. …”
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Improving mechanical properties and electrical conductivity of Al-Cu-Mg matrix composites by GNPs and sc additions by Li Yuan, Fengguo Liu, Chun Wu, Changsheng Lou

“…These improvements can be primarily ascribed to the addition of Sc, which facilitated the precipitation of solute atoms and enhanced the interfacial bonding between the GNPs and the matrix, as well as the remarkable heterogeneous layered microstructure induced by the incorporation of GNPs. …”
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Bottom-up fabrication of 2D Rydberg exciton arrays in cuprous oxide by Kinjol Barua, Samuel Peana, Arya Deepak Keni, Vahagn Mkhitaryan, Vladimir M. Shalaev, Yong P. Chen, Alexandra Boltasseva, Hadiseh Alaeian

“…Cuprous oxide (Cu2O) has recently emerged as a promising medium for scalable quantum technology due to its high-lying Rydberg excitonic states, akin to those in hydrogen atoms. To harness these nonlinearities for quantum applications, the confinement dimensions must match the Rydberg blockade size, which can reach several microns in Cu2O. …”
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Assessment of heavy metal pollution in seawater, benthic flora and fauna and their ability to survive under stressors along the northern Red Sea, Egypt by Salah-Tantawy Ahmed, Mahdy Aldoushy, Dar Mahmoud A., Young Shuh-Sen, Abdelreheem Abdelbaset M. A.

“…The concentrations of heavy metals (Fe, Mn, Zn, Cu, Ni, Cd and Pb) were analysed with an atomic absorption spectrophotometer. The results revealed that the Fe levels in the seawater ranged from 7.86 and 27.95 μg l−1, while the Zn concentrations fell between 1.83 and 5.63 μg l−1. …”
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Hydraulic Performance Modifications of a Zeolite Membrane after an Alkaline Treatment: Contribution of Polar and Apolar Surface Tension Components by Patrick Dutournié, Ali Said, T. Jean Daou, Jacques Bikaï, Lionel Limousy

“…After the alkaline treatment, the electron-donor contribution (mainly due to the two remaining lone electron pairs of the oxygen atoms present in the zeolite extra frameworks) decreases and an increase of the electron-receptor contribution is observed and quantified. …”
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Quality of Commercial Coffees: Heavy Metal and Ash Contents by Mariana Teixeira Pigozzi, Flávia Regina Passos, Fabrícia Queiroz Mendes

“…The ash content was determined by incineration of the samples, and the quantification of heavy metals was performed by flame atomic absorption spectrophotometry for the following metals: cadmium, lead, copper, chromium, nickel, and zinc. …”
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Physicochemical, Major Anions and Heavy Metals in Surface Water and Groundwater at Pb – Zn Mining areas of Ebonyi State, Nigeria by SU Opoke, AD Osayande

“…Heavy metals in borehole samples were analysed using Atomic Absorption Spectrometer (AAS). Physico-chemical parameters determined. …”
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Safety Assessment of Low-Contaminated Equipment Dismantling at Nuclear Power Plants by Egidijus Babilas, Eugenijus Ušpuras, Sigitas Rimkevičius, Gintautas Dundulis, Mindaugas Vaišnoras

“…Existing safety standards require that an appropriate safety assessment be performed to support the decommissioning plan for each facility (International Atomic Energy Agency, 2006). This paper presents safety assessment approach used in Lithuania during the development of the first dismantling and decontamination project for Ignalina NPP. …”
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Measurement of wettability and surface roughness for metrology and quality control in microfluidics by Daugbjerg Thomas Schrøder, Crouzier Loïc, Delvallée Alexandra, Ogheard Florestan, Pecnik Christina, Romieu Kevin, Saraiva Fernanda, Batista Elsa

“…To quantify surface roughness, atomic force microscopy and stylus profilometry measured area roughness parameter and profile roughness parameter for four samples of microfluidic surfaces. …”
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Cooperative mechanisms of oxide ion conduction in tellurites with secondary bond interactions and Grotthuss-like processes by Zhenyu Zhu, Guanqun Cai, Yuxiang Feng, Juping Xu, Shengqi Chu, Pengfei An, Jianrong Zeng, Wen Yin, Yu Gu, Xiaojun Kuang, Junliang Sun

“…This detailed investigation of the cooperative mechanism with similar Grotthuss process at the atomic scale provides a direction for optimization and discovering oxide ion conducting materials.…”
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