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Crystal structure simulation and estimation of the cocrystallization energy for [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide with nitrobenzenes
The structure of [1,2,5]oxadiazolo[3,4- e ][1,2,3,4]tetrazine-4,6-dioxide (FTDO) cocrystals with nitrobenzenes at the ratio of components 1:1 was...
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Ice Isn’t the Only Crystal in Town: Structure Determination of Ice-Binding Proteins via X-Ray Crystallography
Ice-binding proteins (IBPs) are proteins that have the remarkable ability to bind to ice, and their study has intrigued researchers for decades. This...
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CPSign: conformal prediction for cheminformatics modeling
Conformal prediction has seen many applications in pharmaceutical science, being able to calibrate outputs of machine learning models and producing...
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Simultaneously improving accuracy and computational cost under parametric constraints in materials property prediction tasks
Modern data mining techniques using machine learning (ML) and deep learning (DL) algorithms have been shown to excel in the regression-based task of...
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Analytically Supported Hybrid Photonic–plasmonic Crystal Design Using Artificial Neural Networks
An analytical and numerical study of hybrid photonic–plasmonic crystals is presented. The proposed theoretical model describes a system composed of a...
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Synthesis, Crystal Structure, and Thermodynamic Properties of CuSm2Ge2O8
AbstractCopper samarium germanate CuSm 2 Ge 2 O 8 have been synthesized by the ceramic method from CuO, Sm 2 O 3 , and GeO 2 in air at the final calcination...
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Phase transition and solubility of levofloxacin crystal forms: anhydrates versus hydrates
Levofloxacin (LF), a pure levo-isomer of ofloxacin, is a quinolone-class antibiotic marketed in its hemihydrate (LF-½H) crystal form. Another LF...
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Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms
In this work, the influence of the initial chemical potential gradient, stirring speed, and polymer type on sulfamethoxazole (SMX) crystal growth...
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SiC Generation Mechanism in Photovoltaic Crystal Pulling Waste Graphite Infusion Cylinder
Currently, the photovoltaic industry is playing a huge role and growing rapidly. Carbon etching and silicide deposition are common phenomena in...
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Open-ComBind: harnessing unlabeled data for improved binding pose prediction
Determination of the bound pose of a ligand is a critical first step in many in silico drug discovery tasks. Molecular docking is the main tool for...
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Prediction of the Melting Points of Double Halides
AbstractThe atmospheric pressure melting points of binary halides ABHal 3 , ABHal 4 , A 2 BHal 4 , A 2 BHal 5 , and A 3 BHal 6 (A and B are various elements; Hal =...
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Influence of Thermal Conductivity and Emissivity of Heat Shield Surface Material on the Thermal Field of Czochralski Silicon Crystal Growth
Silicon crystal for solar cells are mainly produced by the Czochralski (CZ) method, in which the quality and production cost of silicon crystal are...
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Direct structure determination of vemurafenib polymorphism from compact spherulites using 3D electron diffraction
The spherulitic morphology is considered to be the most common morphology of crystalline materials and is particularly apparent in melt-crystallized...
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SYNTHESIS, CRYSTAL STRUCTURE, AND DFT STUDY OF 1-(2-BROMOBENZYL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1
H -PYRAZOLEAbstract1-(2-Bromobenzyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1 H -pyrazole is an organic intermediate with both pyrazole heterocycle and...
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Large-scale comparison of machine learning methods for profiling prediction of kinase inhibitors
Conventional machine learning (ML) and deep learning (DL) play a key role in the selectivity prediction of kinase inhibitors. A number of models...
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Harnessing of non-covalent interaction in novel [Ni(en)3](2-chlorophenylacetate)2 second sphere complex: Synthesis, characterization, single crystal structural, DFT, and Hirshfeld surface analysis
Novel nickel(II) ethylenediamine compound, [Ni(en) 3 ](2-chlorophenylacetate) 2 , has been synthesized and characterized by spectroscopic techniques...
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Crystal Structure and Thermodynamic Properties of Titanate ErGaTi2O7
Abstract—Erbium gallium titanate was prepared by solid-phase synthesis via the sequential calcination of precursor oxides in an air atmosphere at...
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Impact of Nanocellulose Loading on the Crystal Structure, Morphology and Properties of PVDF/Magnetite@NC/BaTiO3 Multi-component Hybrid Ceramic/Polymer Composite Material
The hybrid multifunctional magnetic organic/inorganic composite materials, with addition of optimal filler type and quantities are attractive due to...
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Single-Crystal Nickel-Based Cathodes: Fundamentals and Recent Advances
Lithium-ion batteries (LIBs) represent the most promising choice for meeting the ever-growing demand of society for various electric applications,...
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DeepBindPPI: Protein–Protein Binding Site Prediction Using Attention Based Graph Convolutional Network
Due to the importance of protein-protein interactions in defence mechanism of living body, attempts were made to investigate its attributes,...
