Results 181 to 190 of about 16,319 (283)

Ethyl 4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate: crystal structure, computational analysis, and drug likeness studies. [PDF]

BMC Chem
Muhsinah AB, Kheder NA, Elhaty IA, Mabkhot YN.   +3 more
europepmc   +1 more source

Quantum Chemical Insights into the Initial Reaction Pathways Governing the Self-Ignition of Hypergolic Ionic Liquids with H₂O₂. [PDF]

ACS Omega
Nogamida M, Mori H.
europepmc   +1 more source

High‐Throughput Kinetics Enable Predicting Reactivity Across Mechanisms of Acid/Base Catalysis in Water

Angewandte Chemie Novit, Volume 2, Issue 3, September 2026.
Quantitative predictions of reactivity in water remain challenging due to the multiparameter nature arising from acid‐base catalysis. We have established a high‐throughput kinetic workflow used to measure 6889 rate constants of a model carbonyl addition reaction.
Stefan Kuffer, Robert J. Mayer
wiley   +1 more source

Synthesis, crystal structure at 100 K, Hirshfeld surface analysis, DFT calculations, antioxidant evaluation and molecular docking study of N,N'-diformohydrazide. [PDF]

Sci Rep
Bouhraoua A, Messali M, Sid A, Lgaz H, Bouchene R, Selatnia I, El Messaoudi N, Soliman AG, Alrashdi AA, Abou-Krisha MM.   +9 more
europepmc   +1 more source

An Intramolecular Frustrated Lewis‐Pair Based on a Bismuth(III) Acid Site

ChemistryEurope, Volume 4, Issue 9, September 2026.
Triflate ligands were the key for the design of a frustrated Lewis pair (FLP) that utilizes a soft bismuth(III) center as the Lewis acidic site. The acceptor properties are based on empty p orbitals generated through the ionic binding of the triflate anions to the Bi center.
Martin Borowski, Morten Lehmann, Beatrice Cula, María Álvarez Sánchez, Siad Wolff, Martin Kaupp, Christian Limberg   +6 more
wiley   +1 more source

Assessing Zn₁₂O₁₂ nanocage for the elimination of ciprofloxacin from drinking water using DFT simulations. [PDF]

Sci Rep
Ali Q, Khan H, Khan S, Alam M, Shah A, AlAsmari AF, Alasmari F, Khan M.   +7 more
europepmc   +1 more source

Dinuclear Group 4 Metallocene Catalysts of the Type [(Cp2M)2(μ‐Me)(μ‐C2R)]: Structure‐Activity Relationships in Ethylene Polymerization

Chemistry – A European Journal, Volume 32, Issue 33, 1 September 2026.
Homo‐ and heterodinuclear group 4 metallocene complexes of the type [(Cp2M)2(μ‐Me)(μ‐C2R)] (M = Ti, Zr) are active catalysts for the polymerization of ethylene in the presence of aluminium‐free activators. The catalytically active species are proposed to have dinuclear character and depending on the type of activator, unique reactivity was observed ...
Hanan Al Hamwi, Mirko Rippke, Anke Spannenberg, Michal Horáček, Jiří Pinkas, Vojtěch Varga, Martin Lamač, Fabian Reiß, Torsten Beweries   +8 more
wiley   +1 more source

graphpancake: a Python package for representing organic molecules as molecular graphs utilizing electronic structure theory. [PDF]

J Cheminform
Sil S, Maskeri MA, Scheidt KA.
europepmc   +1 more source

Influence of Cathode Origin on the Crystallization of LiNbO3 Coatings on Ni‐Rich Layered Oxides

ChemPlusChem, Volume 91, Issue 9, September 2026.
Li–Nb coatings evolve differently on different Ni‐rich cathodes. Depending on the host material and thermal treatment, LiNbO3, Li3NbO4, or Nb‐stabilized rock‐salt Li–Nb–M–O phases form, highlighting the importance of the cathode’s synthesis history for interpreting coating mechanisms. Layered transition‐metal oxides are widely used as cathode materials
Valeriu Mereacre, Yiran Guo, Ruochen Xu, Anna‐Lena Hansen, Michael Knapp, Helmut Ehrenberg, Joachim R. Binder   +6 more
wiley   +1 more source

Interplay between Inter- and Intramolecular Halogen-/Chalcogen-Bonding in Two-Molecule Aggregates Featuring Te^II···I Secondary-Bonding Interactions and in Their Congeners. [PDF]

J Phys Chem A
Gomila RM, Frontera A, Tiekink ERT.
europepmc   +1 more source