专题:Crystal structures of chemical compounds

This cluster of papers represents advances in chemical crystallography, focusing on topics such as crystal structure refinement, Hirshfeld surface analysis, supramolecular crystallography, crystal structure validation, and molecular packing analysis. It also covers the development of crystal database software, X-ray crystallography techniques, coordination chemistry, and crystal growth.
最新文献
Modular Approach to In Silico Antiviral Multitargets Inhibitor: Molecular Dockings, Dynamics, Principal Component Analysis, Clustering, and Energy Landscape

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Crystallographic, spectroscopic, quantum-chemical, and Z scan analysis of an optically active NLO material (E)-N’-(4-methylbenzylidene)picolinohydrazide

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Non-covalent interactions govern multifunctionality in a Cobalt(II) thiocyanate-thiadiazolium complex: Optical, dielectrical, Thermal and antimicrobial evidence

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First crystalline salt of 1,1-bis-(carboxymethylthio)-1-phenylethane: synthesis, crystal structure, Hirshfeld surface analysis, and computational study

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Synthesis, crystallographic, and computational investigations of a pyrazole-phenylcarbamothioyl derivative: Structural and molecular docking studies

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Molecular, supramolecular and Hirshfeld surface analyses of square-planar nickel(II)-Schiff base complexes with antibacterial activities

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Synthesis, crystal structure and Hirshfeld surface analysis of bis(2-amino-1,3,4-thiadiazol-3-ium) diaquadichlorido(propanedioato-κ 2 O 1 , O 3 )manganate(II)

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Synthesis, crystal, electronic, and supramolecular characterization of new 1,2-bis(1-(5-bromothiophen-2-yl)ethylidene)hydrazine (5BEH): Insights from XRD, DFT, Hirshfeld analysis, molecular docking, and ADMET studies

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Allosteric inhibition mechanism of PTP1B by DPM-1001 using molecular dynamics simulation

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A novel NLO active 4-bromoanilinium hydrogen malonate single crystal: Experimental and theoretical analysis of structural, spectral, topological and Z-scan properties

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近5年高被引文献
Chalcogen bonding in coordination chemistry

article Full Text OpenAlex 141 FWCI37.2265

AIB3IIC3IIIQ8VI: A New Family for the Design of Infrared Nonlinear Optical Materials by Coupling Octahedra and Tetrahedra Units

article Full Text OpenAlex 138 FWCI7.799

C–H⋯S hydrogen bonding interactions

review Full Text OpenAlex 115 FWCI29.6558

Synthesis, spectroscopic characterizations, single crystal XRD, supramolecular assembly inspection via hirshfeld surface analysis, and DFT study of a hydroxy functionalized schiff base Cu(II) complex

article Full Text OpenAlex 112 FWCI43.0569

Driving Nonlinear Optical Activity with Dipolar 2-Aminopyrimidinium Cations in (C4H6N3)+(H2PO3)

article Full Text OpenAlex 110 FWCI6.2153

Cocrystals by Design: A Rational Coformer Selection Approach for Tackling the API Problems

review Full Text OpenAlex 107 FWCI41.1904

Fabrication, structural elucidation, theoretical, TD-DFT, vibrational calculation and molecular docking studies of some novel adenine imine chelates for biomedical applications

article Full Text OpenAlex 95 FWCI9.6208

Synthesis, structural studies, Hirshfeld surface analysis, and molecular docking studies of a thiophene-based Schiff base compound

article Full Text OpenAlex 94 FWCI9.5162

A High‐Performance Nonlinear Optical Crystal with a Building Block Containing Expanded π‐Delocalization

article Full Text OpenAlex 84 FWCI4.8138

Crystal structure, Hirshfeld surface analysis, computational study and molecular docking simulation of 4-aminoantipyrine derivative

article Full Text OpenAlex 77 FWCI32.6222