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Crystal and Molecular Structure of the Island Tetranuclear Dioxomolybdenum(VI) Complex [MoO2(L1)]4 (H2L1 Is Acetylacetone Isonicotinoylhydrazone) with Large Intra- and Intermolecular Channels
AbstractThe solvated complex [МоО 2 ( L 1 )] 4 dimethylformamide ( I ) was synthesized. Its structure was determined by X-ray diffraction analysis. The...
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Synthesis and Crystal and Molecular Structure of the Solvated Complex [MoO2(L) · C5H5N], Where L2– Is the 2-[N-(2-Hydroxynaphthalidene)amino]propane-1,2,3-Triol Anion
AbstractA new dioxomolybdenum(VI) compound [MoO 2 ( L ) · C 5 H 5 N], where L 2– is 2-[ N -(2-hydroxynaphthalidene)amino]propane-1,2,3-triol, was synthesized...
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Structural, morphology, Raman spectroscopy, magnetic and electrical proprieties of BaNi0.5Mn0.25Fe0.25O3 ceramic for electronic applications
Perovskite oxide BaNi 0.5 Mn 0.25 Fe 0.25 O 3 was successfully synthesized using a sol–gel method. Structural refinement analysis has been performed to...
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Maximizing accuracy of RNA structure in refinement against residual dipolar couplings
Structural information about ribonucleic acid (RNA) is lagging behind that of proteins, in part due to its high charge and conformational...
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Advancing tribological simulations of carbon-based lubricants with active learning and machine learning molecular dynamics
The need to move toward more sustainable lubricant materials has sparked an ever growing interest on the tribological performances of additives based...
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Structure and Physicochemical Properties of Three Structural Forms of Organic Luminophore 2-((2-Benzo[d]thiazol-2-yl)phenyl)carbamoyl)benzoic Acid
AbstractIt has been established by single-crystal X-ray diffraction (XRD), differential scanning calorimetry, and luminescence spectroscopy that the...
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Magnetochemistry and Magnetic Separation
The effects of magnetic fields in chemistry and electrochemistry, along with methods of magnetic separation, are covered here. First there will be a...
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Magnetochemistry and Magnetic Separation
The effects of magnetic fields in chemistry and electrochemistry, along with methods of magnetic separation, are covered here. First there will be a...
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Modulation of free energy landscapes as a strategy for the design of antimicrobial peptides
Computational design of antimicrobial peptides (AMPs) is a promising area of research for develo** novel agents against drug-resistant bacteria....
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Crystal Structure of 3,4-Dihydro-2-methoxy-2-methyl-4-phenyl-2H,5H-pyrano[3,2-c]chromen-2-one
AbstractA new polymorph of 3,4-dihydro-2-methoxy-2-methyl-4-phenyl-2H,5H-pyrano[3,2-c]chromen-2-one (pyranocoumarin) was studied by X-ray...
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Extraction of Lignosulfonate from Jute Sticks and its Application in Lead–Acid Battery
Lignosulfonate was extracted from jute sticks by acid sulfite pul** and purified by two alternative chemical processes. The lignosulfonate from...
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Molecular Dynamics Simulations of Ion Extraction from Nanodroplets for Ionic Liquid Electrospray Thrusters
Molecular dynamics (MD) simulations were performed for ion extraction from electrospray thrusters to investigate relevant extraction processes...
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Facile engineering of Co3O4/Pr2O3 nanostructure for boosted oxygen evolution reaction
Water electrolysis is a propitious strategy to overcome the exceeding energy crisis by producing renewable and green hydrogen fuel. However, the...
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Clusters
Clusterscluster are small aggregates of atoms or molecules which are transitional forms of matter between atoms or molecules and their corresponding...
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The emergence of protein dynamics simulations: how computational statistical mechanics met biochemistry
In this essay, we aim to illustrate how Martin Karplus and his research group effectively set in motion the engine of molecular dynamics (MD)...
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Hydration of Simple Biological Molecules and Ions
The main subject of this chapter is the critical analysis of data on the thermodynamic properties of hydrated amino acids, DNA, RNA, proton,...
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Future Work
Throughout the works in this thesis, UED was demonstrated to be a powerful technique to elucidate the photoinduced structural dynamics of moderately...
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Potential Applications of Graphene
Nanomaterials have revolutionized the fields of science and technology leading towards the growth of innovative materials with improvements. Graphene...
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Photoinduced Spin Crossover in Iron(II) Systems
Some transition-metal complexes can change spin states under certain perturbation of their environment. This process is called spin crossover (SCO)...
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A Historical Review of the Structures of Water and Ice
The details of the structure of water are important for understanding its dielectric properties and vice versa, because the nuclei and electrons of...