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Modelling Intermolecular Forces for Organic Crystal Structure Prediction
Computational prediction of the crystal structures of an organic molecule requires sufficiently accurate models for the forces between the...
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Prediction of Crystal Structures Using Evolutionary Algorithms and Related Techniques
Methods, evolutionary and systematic search approaches, and applications of crystal structure prediction of closest-packed and framework materials...
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Cocrystals of polynitrogen compounds as a basis for promising energetic materials: crystal structure prediction methods, their experimental verification, and evaluation of cocrystal properties
The review concerns methods for modeling the crystal structure of polynitrogen compounds and their cocrystals. The state of the art in chemical...
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The prediction of crystal densities of a big data set using 1D and 2D structure features
A large data set of over 30 thousand organic compounds containing carbon, nitrogen, oxygen, fluorine, and hydrogen was collected, and the density of...
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Protein Structure Prediction and Analysis
Why it is important to know this material? Protein structure prediction is one of the hot topics of the modern computational biology. The...
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Crystal morphology prediction of CL-20 and 1,4-DNI co-crystal at different temperatures
ContextThe morphologies of hexanitrohexaazaisowurtzitane (CL-20) and 1,4-dinitroimidazole (1,4-DNI) co-crystal under vacuum or solvent at different...
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The Genetic Algorithm Approach to Protein Structure Prediction
Predicting the three-dimensional structure of proteins from their linear sequence is one of the major challenges in modern biology. It is widely...
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Force field-inspired transformer network assisted crystal density prediction for energetic materials
Machine learning has great potential in predicting chemical information with greater precision than traditional methods. Graph neural networks (GNNs)...
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Crystal Structure, Microhardness and Thermal Expansion of Ternary TaIr2B2 Boride
AbstractThe ternary TaIr 2 B 2 boride was prepared by the reaction between iridium and TaB 2 powders. It was shown that a choice in favor of any crystal...
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Crystal structure, packing features, DFT evaluation of intermolecular hydrogen bonds, and crystal lattice energy of a polymorph of 4-oxo-4-phenylbutanoic acid
Different crystal forms of pharmaceutically important compounds demonstrate non-equivalent physical properties and, thus, bioactivity. Taking into...
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Synthesis, single crystal X-ray structure determination, Hirshfeld surface analysis, crystal voids studies, and density functional theory calculations of N-carbamothioylbenzamide and 1,3,5-triazinane-2,4,6-trithione co-crystal
The current research presents simple synthesis, single crystal X-ray structure determination, Hirshfeld surface (HS) analysis, crystal voids studies,...
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Combining Experimental Restraints and RNA 3D Structure Prediction in RNA Nanotechnology
Precise RNA tertiary structure prediction can aid in the design of RNA nanoparticles. However, most existing RNA tertiary structure prediction...
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Synthesis, Crystal Structure, and DFT Study of Ethyl 3-(2,3-Dihydrobenzofuran-5-yl)-2-propenoate
AbstractThe target compound ethyl 3-(2,3-dihydrobenzofuran-5-yl)-2-propenoate was synthesized by a two-step reaction. A single crystal of this...
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Assembled crystal structures of cubic patchy colloid-droplet mixtures: theoretical prediction and simulation study
Using a theoretical prediction based on space-filling calculations and Metropolis Monte Carlo simulation, we investigate the assembly behavior of...
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Crystal Structure of 2-(Ethoxymethylene)Malononitrile, Hirshfeld Surface Analysis and DFT Evaluation of the Non-covalent Interactions Energy
The presented study describe the crystal structure of 2-(Ethoxymethylene)malononitrile ( 1 ), C 6 H 6 N 2 O, in the monoclinic space group P 2 1 / m with Z = 2, a ...
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Nitro- and tetrazolopyrazines: modeling of the crystal structure and assessment of properties
The crystal structures of a series of nitro- and tetrazolopyrazines were modeled quantum chemically and by the atom-atom potential method and their...
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Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes
The recent global pandemic by the outbreak of the SARS-CoV-2 virus caused about seven million deaths worldwide. The WHO approved the repurposing of...
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Crystal Engineering Using Multiple Hydrogen Bonds
Crystal engineering is the branch of supramolecular chemistry concerned with the design and synthesis of extended structures with predictable form...
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Crystal structure of Synechococcus phycocyanin: implications of light-harvesting and antioxidant properties
Phycobiliproteins is a family of chromophore-containing proteins having light-harvesting and antioxidant capacity. The phycocyanin (PC) is a...
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Two binuclear copper(II) complexes incorporated with 3-phenylpentanedioic acid: crystal structure and bioactivity characteristics
Two complexes were synthesized utilizing Cu(II) ions as central building blocks and incorporating 3-phenylpentanedioic acid and a nitrogen-containing...
