Results 151 to 160 of about 4,478,609 (243)

Bromobismuthates: Cation-induced structural diversity and Hirshfeld surface analysis of cation–anion contacts

, 2020
© 2017 Elsevier Ltd Reactions of [BiBr6]3−and bromide salts of various substituted pyridinium cations in excess of HBr result in a series of bromobismuthate anionic complexes of various geometry and nuclearity: [{BiBr4}n]n−, [Bi2Br9]3−and [Bi2Br10]4 ...

core  

Exploration of Physical Properties of Sodium‐Based Perovskite Hydrides ANaH3 (A = Hf, Nb, Pd, Ru) for Hydrogen Storage Applications: First Principles Study

Advanced Physics Research, Volume 5, Issue 9, September 2026.
First‐principles calculations reveal that ANaH3 (where A = Hf, Nb, Pd, Ru) perovskite hydrides combine structural stability, favorable electronic properties, and low hydrogen desorption temperatures (280–369 K). Strong metal–hydrogen interactions and reversible hydrogen storage characteristics identify these materials as promising candidates for ...
Fikadu Takele Geldasa, Francis Birhanu Dejene   +1 more
wiley   +1 more source

Hirshfeld surfaces from experimental charge-density data [PDF]

Acta Crystallographica Section A Foundations of Crystallography, 2010
Radosław Kamiński, Anna A. Hoser, Krzysztof Woźniak   +2 more
openaire   +1 more source

Can the Nonheme Iron Oxygenase Thymine Hydroxylase Catalyze Three Successive Reaction Cycles on One Substrate?

ChemCatChem, Volume 18, Issue 18, 28 September 2026.
A computational study on the structure, dynamics and catalytic mechanism is reported on thymine hydroxylase that shows substrate locked inside the protein and enables three successive catalytic cycles for (1) thymine hydroxylation, 2) 5‐hydroxymethyluracil desaturation, and (3) 5‐formyluracil hydroxylation to form carboxylic acid products.
Jingyu Cao, Sam P. de Visser
wiley   +1 more source

Hierarchical Confinement of Intramolecular Motion for Highly Emissive Copper Nanoclusters

cMat, Volume 3, Issue 3, September 2026.
ABSTRACT Excessive nonradiative energy dissipation, arising from active intramolecular rotation and vibration, substantially limits the photoluminescence (PL) efficiency of metal nanoclusters. Although restriction of intramolecular motion (RIM) has been recognized as an effective strategy to enhance PL intensity of nanoclusters, precise regulation of ...
Yanming Liu, Rongrong Xie, Hao Li, Chen Zhu, Ye Tian, Xi Kang, Manzhou Zhu   +6 more
wiley   +1 more source

Fluorescence Color Changes of Molecular Aggregation Processes of Difluoroboron β‐Diketonate Complexes With Heterocyclic Ring During Solvent Evaporation

ChemPhotoChem, Volume 10, Issue 9, September 2026.
Fluorescence visualization captures liquid‐like clusters (LLCs) during crystallization of furan‐ and thiophene‐based β‐diketonate–BF2 complexes. Enhanced dipole moments induce competition between H‐ and J‐type stacking, broadening emission, and suppressing the formation of a distinct redshift band.
Fuyuki Ito, Yushi Fujimoto, Go Ueno, Yukiyasu Kashiwagi, Mitsuhiko Morisue   +4 more
wiley   +1 more source

Characterization of a New Hybrid Compound (C3H8N6)2ZnCl4·2Cl: X‑ray Structure, Hirshfeld Surface, Vibrational, Thermal Stability, Dielectric Relaxation, and Electrical Conductivity

A novel organic-inorganic material (C3H8N6)2ZnCl4·2Cl was synthesized via a slow evaporation approach and subjected to extensive characterization. Techniques involving X-ray diffraction, SEM/EDX, Hirshfeld surface examination, IR/Raman spectroscopy ...
Ben Attia, Hadhemi, Dammak, Mohamed, Abderrazek Oueslati, Oueslati, Abderrazek, Ktari, Lilia, Sahar Zaghden, García-Granda, Santiago, Zaghden, Sahar, Hadhemi Ben Attia, Santiago García-Granda, Mohamed Dammak, Lilia Ktari, Mohammed S. M. Abdelbaky, Abdelbaky, Mohammed S. M.   +13 more
core   +1 more source

Isostructural Analysis in Proposed Crystallization Mechanisms at the Molecular Level of Methyl 4‐bromobenzoate and Methyl 4‐iodobenzoate

Helvetica Chimica Acta, Volume 109, Issue 9, September 2026.
Proposed molecular‐level crystallization mechanisms for halogenated aryl esters were developed based on theoretical energetic and topological data regarding intermolecular and supramolecular interactions. Energetic analysis was used to determine the hierarchy of interactions guiding supramolecular structure growth along the three axes, as well as to ...
Patrick Teixeira Campos, Isabella Burchardt Ferreira, Rubia Mara Siqueira da Silva   +2 more
wiley   +1 more source

Peroxide‐Assisted Solvate Engineering Enables Record‐High Birefringence in a Solar‐Blind Transparent Crystal

Angewandte Chemie, Volume 138, Issue 35, 24 August 2026.
H2O2‐directed solvate engineering reorganizes ∞[4HP] (4‐hydroxypyridine) chains from a crossed arrangement into a nearly parallel packing through strengthened hydrogen‐bonding interactions. The resulting peroxide‐containing crystal, 4HP·H2O2, exhibits a solar‐blind UV cutoff edge (278 nm) and giant birefringence (0.609 @ 546 nm). This work demonstrates
Yang Li, Congcong Jin, Kang Min Ok
wiley   +2 more sources

Crystal structure, supra-molecular and Hirshfeld surface analysis of piperazine-1,4-diium bis-(2,5-di-bromo-benzoate). [PDF]

Acta Crystallogr E Crystallogr Commun
Subha V, Sathish M, Balakrishnan T.
europepmc   +1 more source