Results 51 to 60 of about 3,035 (135)
Toward Larger Cyclo‐9,10‐Anthryleneparaphenylenes
Chemistry – A European Journal, EarlyView.During a macrocyclization with a dihydroanthracene diol as corner unit, larger oligomers than the trimer and tetramer were formed and isolated up to the nonamer. Their three‐dimensional structures were studied by X‐ray diffraction. The most abundant macrocycles were rearomatized to the corresponding CPP derivatives.
Moritz P. Schuldt +3 more
wiley +1 more source
Short‐Range Machine‐Learning Potentials for Aqueous Electrolyte Solutions
ChemPhysChem, Volume 27, Issue 9, 14 May 2026.Machine‐learning potentials enable simulations beyond the reach of ab initio methods. We benchmark small MACE models on aqueous sodium chloride (NaCl), varying size and equivariance to probe accuracy, stability, and efficiency. Model accuracy has little impact on observables but is essential for stability, highlighting the promise of minimal, dedicated
Lisa Hetzel, Christopher J. Stein
wiley +1 more source
The crystal and molecular structure of 2,7-di-tert-butyl-4,5,9,10-tetraphenylbenzo[1,2,:4,5]dicyclobutadiene: an exceptionally long C–C aromatic bond [PDF]
, 1999 The X-ray determined structure of the title compound is reported; it was found that the annelated bonds are the longest observed in a benzene derivative [1.540(5) Å]; ab initio calculations (at the B3LYP/6-31G* and MP2/6-31G* levels of theory) were used ...
Amnon Stanger +6 more
core +1 more source
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices [PDF]
, 2010 Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, Iringand multicenter ...
Bultinck, Patrick +4 more
core +1 more source
Science Education, Volume 110, Issue 3, Page 928-946, May 2026.ABSTRACT Students' diverse levels of knowledge and competence—shaped by individual interests and educational debts, including structural, systemic, and institutional barriers—create substantial cognitive heterogeneity in instructional settings. Adequately addressing this heterogeneity is challenging.
Paul P. Martin +4 more
wiley +1 more source
Chemistry – A European Journal, Volume 32, Issue 16, 25 April 2026.The mechanism of pacifigorgiadiene synthase from Burkholderia gladioli was investigated through isotopic labeling experiments and DFT calculations. The results revealed an unexpected labeling pattern which appeared to be different in the main and the side products, requiring unprecedented mechanistic explanations, including a “break‐flip‐cyclise ...
Zhiyong Yin +6 more
wiley +1 more source
QSPR analiza polarografskih poluvalnih redukcijskih potencijala benzenoidnih ugljikovodika [PDF]
, 2006 Correlation between the polarographic half-wave reduction potentials and the set of molecular descriptors of lower benzenoid hydrocarbons was made by the CROMRsel modeling procedure. The following descriptors were used in the modeling procedure: electron
Ante Miličević +2 more
core +1 more source
Enzymatic Synthesis of Demethylated Sesquiterpenes From 14‐nor‐Farnesyl Pyrophosphate
European Journal of Organic Chemistry, Volume 29, Issue 14, 15 April 2026.The substrate analog 14‐nor‐FPP was synthesised and enzymatically converted with 10 bacterial and fungal sesquiterpene synthases, resulting in the isolation of 12 demethylated sesquiterpenes in yields up to 17%. In most cases the demethyl analogs of the FPP‐derived natural products were obtained, but also different products showing modified ...
Kizerbo A. Taizoumbe +1 more
wiley +1 more source
Fluorescence for high school students [PDF]
, 2012 In a not obligatory series of lessons for high school students in the Netherlands we discuss the fluorescence aspects of anthracene. These lessons were developed because HiSPARC (High school Project on Astrophysics Research with Cosmics) detection of ...
Kool, Tom W., Schultheiss, Niek G.
core +2 more sources
Substance and chemical reaction as core concepts in chemistry. A conceptual, historical and pedagogical discussion [PDF]
, 2011 En este articulo se lleva a cabo una discusion conceptual, historica y didactica de dos conceptos centrales de la quimica: sustancia y reaccion quimica, en sus aspectos macroscopico y nanoscopico.
Garritz, Andoni +2 more
core +2 more sources