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A Possible Route toward Expert Systems in Supramolecular Chemistry: 2-Periodic H-Bond Patterns in Molecular Crystals
A novel approach to prediction of supramolecular motifs was applied to more than 6000 monomolecular structures containing 2-periodic H-bond patterns. It is shown that a number of topologicalExpand
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Searching New Crystalline Substrates for OMBE: Topological and Energetic Aspects of Cleavable Organic Crystals
Thin films of organic semiconductors are intensively studied in view of their exploitation in modern electronic devices. Until now, few crystalline substrates have been used as clean surfaces forExpand
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Li(Ni,Co,Al)O2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction, and Machine Learning Techniques
Here we have combined topological analysis, density functional theory (DFT) modeling, operando neutron diffraction, and machine learning algorithms within the comparative analysis of the known widelyExpand
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The U.S.-Russia Joint Threat Assessment of Nuclear Terrorism
Nuclear terrorism is a real and urgent threat. Given the potentially catastrophic consequences, even a small probability of terrorists getting and detonating a nuclear bomb is enough to justifyExpand
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A 3D Coordination Network Built from CuII4Cl3(H2O)2 Linear Clusters and Tetrapyridyl Tetrahedral Silane Ligands: Reversible Iodine Uptake and Friedel-Crafts Alkylation Reactions.
A novel three-dimensional coordination network 1 in a new 4,5,6-connected topology (4,5,6T115) built from linear CuII4Cl3(H2O)2 clusters and tetrahedral tetrakis(3-pyridyl)vinylsilane ligands isExpand
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Changes in the macrobenthic communities of the Gudauta Oyster Bank
Twenty-nine benthic invertebrate species were registered for the Gudauta Bank in the depth range of 8–32 m in 1990. The shallow-water biocenose was defined for the depths of less than 10 m, theExpand
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Knowledge-Based Approaches to H-Bonding Patterns in Heterocycle-1-Carbohydrazoneamides
We applied the knowledge-based approaches from the CSD-Materials to three novel heterocycle-1-carbohydrazonamides, for which molecular geometry was obtained by means of ab initio calculations, toExpand
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Synthesis and description of intermolecular interactions in new sulfonamide derivatives of tranexamic acid
Abstract Tranexamic acid (4-aminomethyl-cyclohexanecarboxylic acid) was reacted with sulfonyl chlorides to produce structurally related four sulfonamide derivatives using simple and environmentalExpand
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Ionic Transport in Doped Solid Electrolytes by Means of DFT Modeling and ML Approaches: A Case Study of Ti-Doped KFeO2
We present a comprehensive study on the influence of Ti doping on K+ migration in the K1–xFe1–xTixO2 solid electrolyte. A novel approach is proposed which is based on modeling of configurationalExpand
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