Results 151 to 160 of about 4,722,216 (249)

Dynamic Arene‐Perfluoroarene Interactions Enable Programmed Vapofluorochromism in a Single Cocrystal

Aggregate, Volume 7, Issue 10, October 2026.
Dynamic arene‐perfluoroarene interactions enable programmable three‐stage vapofluorochromism in a single 9,10‐bis(phenylethynyl)anthracene‐octafluoronaphthalene (BPEA‐OFN) cocrystal. Affinity‐governed stepwise sublimation of OFN drives sequential phase transitions (1:1 → 2:1 → pure BPEA), producing green‐to‐orange‐to‐yellow emission switching under a ...
Jieqiong Xu, Bin Zheng, Jinmiao Zhu, Wenyan Yang, Jie Zhou, Peifa Wei   +5 more
wiley   +1 more source

Computational Insights Into Hexafluoroisopropanol‐Promoted Activator‐Free Gold Catalysis and Ligand Reactivity Trends

ChemistryEurope, Volume 4, Issue 10, October 2026.
This computational study reveals mechanistic origins of activator‐free gold catalysis in HFIP, showing hydrogen‐bond‐assisted activation rather than chloride abstraction. Turnover‐limiting transition states govern activity, strongly modulated by ligand sterics and electronics, while gold uniquely outperforms silver and copper analogues systems ...
Michele Tomasini, Steven P. Nolan, Albert Poater   +2 more
wiley   +1 more source

Quantum‐Engineered Magnesium Phthalocyanine for Multifunctional Optoelectronics: Charge Transfer Dynamics, Topological Features, and Device‐Level Integration

ChemistrySelect, Volume 11, Issue 38, 13 October 2026.
ABSTRACT Magnesium phthalocyanine (MgPc) is investigated as an organic semiconductor through a combined theoretical and experimental approach. Density functional theory (DFT) and time‐dependent DFT calculations reveal a moderate HOMO‐LUMO gap (2.16 eV), pronounced π→π* and intramolecular charge‐transfer transitions, and a low exciton binding energy (0 ...
Imen Cherif, Dorsaf Bouazzi, Mostefa Benhaliliba, Charazade‐Elj Benouis, Ahmed Bouriche, Sahbi Ayachi   +5 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of ethyl 4-hydroxy-1-methyl-5-oxo-2-(thiophen-2-yl)-2,5-dihydro-1 H -pyrrole-3-carboxylate

Nor Habibah Mohd Rosli, Amalina Mohd Tajuddin, Muhamad Azwan Hamali, Siti Syaida Sirat, Mohd Fazli Mohammat   +4 more
openalex   +1 more source

i lie upon the silken grass, and gaze into the fair blue sky [first line]

, 1900
abapiano and voiceJohns Hopkins University, Levy Sheet Music Collection, Box 147, Item 004Words by Maida Castlehun. Music by Max Hirshfeld, Musical Director at the Tivoli.As Sung By Tom Green.unattributed photo of Helen Merril; Geo. W.

core  

Size‐Dependent Segregation in SiC Nanostructures: From 0D Clusters to 2D Monolayers

Small Structures, Volume 7, Issue 10, October 2026.
The energetic competition between alternating Si─C bonding and Si/C segregation across 0D, 1D, and 2D nanostructures is compared. Si/C segregation is favored at smaller sizes (e.g., nanoparticles), but Si─C alternation becomes preferred for systems containing a few hundred atoms (e.g., nanotubes and 2D sheets). This size‐dependent crossover is found to
Genís Lleopart Motis, David Gobrecht, Miquel López Suárez, Ibério de P. R. Moreira, Stefan T. Bromley   +4 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of saflufenacil. [PDF]

Acta Crystallogr E Crystallogr Commun
Liu J.
europepmc   +1 more source

Application of electrostatic and multi‐layer embedding in Hirshfeld atom refinements: a cost‐effective approach for approximating bulk effects in crystalline environments

Journal of Applied Crystallography, Volume 59, Issue 5, Page 1467-1477, October 2026.
A new efficient embedding mechanism for molecule‐in‐a‐crystal electron‐density calculations during Hirshfeld atom refinement is made available in NoSpherA2 and benchmarked.One of the main advantages of Hirshfeld atom refinement (HAR), besides improved refinement statistics and reduced uncertainties of all derived parameters, is the possibility of ...
Bruno Landeros-Rivera, Florian Kleemiss
wiley   +1 more source

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

Defect Stannite Structure and Cation Disorder in the Ternary Semiconductor ZnIn2Te4: Rietveld Refinement and Hirshfeld Surface Analysis

Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela, Gerzon E. Delgado, Jonathan Cisterna, Departamento de Química, Facultad de Ciencias, Universidad Católica del Norte, Sede Casa Central, Avenida Angamos 0610, 1270709, Antofagasta, Chile, JOHN C. MANTILLA, Cecilia Chacón, Centro de Tecnologías para Exploración y Producción, Instituto Mexicano del Petróleo, Boca del Rio, Veracruz 94286, México, Gustavo Marroquín, Instituto Mexicano del Petróleo, Ciudad de México 07730, México, Gerson Márquez, Instituto de Energías Renovables, Universidad Tecnológica del Perú, Arequipa 04001, Perú   +10 more
openalex   +1 more source