Highly Luminescent Lanthanide Metal‐Organic Frameworks with Tunable Color for Nanomolar Detection of Iron (III), Ofloxacin and Gossypol and Anti‐counterfeiting …

X Yu, AA Ryadun, DI Pavlov… - Angewandte Chemie …, 2023 - Wiley Online Library
Abstract Solvothermal reaction of 5, 5′‐(pyridine‐2, 6‐diylbis (oxy)) diisophthalic acid
(H4L) with europium (III) or terbium (III) nitrates in acetonitrile‐water (1: 1) at 120° C gave …

Critic2: A program for real-space analysis of quantum chemical interactions in solids

A Otero-de-la-Roza, ER Johnson, V Luaña - Computer Physics …, 2014 - Elsevier
We present critic 2, a program for the analysis of quantum-mechanical atomic and molecular
interactions in periodic solids. This code, a greatly improved version of the previous critic …

A durable nickel single‐atom catalyst for hydrogenation reactions and cellulose valorization under harsh conditions

W Liu, Y Chen, H Qi, L Zhang, W Yan, X Liu… - Angewandte …, 2018 - Wiley Online Library
Hydrothermally stable, acid‐resistant nickel catalysts are highly desired in hydrogenation
reactions, but such a catalyst remains absent owing to the inherent vulnerability of nickel …

Synthesis, biological evaluation and molecular docking of novel chalcone–coumarin hybrids as anticancer and antimalarial agents

R **aew, A Saekee, P Mandi… - European Journal of …, 2014 - Elsevier
A new series of chalcone–coumarin derivatives (9–19) linked by the 1, 2, 3-triazole ring
were synthesized through the azide/alkyne dipolar cycloaddition. Hybrid molecules were …

Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale

DD Das, PCS John, CS McEnally, S Kim… - Combustion and …, 2018 - Elsevier
Databases of sooting indices, based on measuring some aspect of sooting behavior in a
standardized combustion environment, are useful in providing information on the …

[HTML][HTML] Operators in quantum machine learning: Response properties in chemical space

AS Christensen, FA Faber… - The Journal of chemical …, 2019 - pubs.aip.org
The role of response operators is well established in quantum mechanics. We investigate
their use for universal quantum machine learning models of response properties in …

Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds

RA Boto, JP Piquemal, J Contreras-García - Theoretical Chemistry …, 2017 - Springer
The visualization of covalent interactions has been a common practice in theoretical
chemistry thanks to the electron localization function (ELF). More recently, the reduced …

A reaction mechanism for gasoline surrogate fuels for large polycyclic aromatic hydrocarbons

A Raj, IDC Prada, AA Amer, SH Chung - Combustion and Flame, 2012 - Elsevier
This work aims to develop a reaction mechanism for gasoline surrogate fuels (n-heptane, iso-
octane and toluene) with an emphasis on the formation of large polycyclic aromatic …

A supramolecular Tröger's base derived coordination zinc polymer for fluorescent sensing of phenolic-nitroaromatic explosives in water

S Shanmugaraju, C Dabadie, K Byrne… - Chemical …, 2017 - pubs.rsc.org
A V-Shaped 4-amino-1, 8-napthalimide derived tetracarboxylic acid linker (L; bis-[N-(1, 3-
benzenedicarboxylic acid)]-9, 18-methano-1, 8-naphthalimide-[b, f][1, 5] diazocine) …

Ultra-low limit of luminescent detection of gossypol by terbium (III)-based metal-organic framework

X Yu, AA Ryadun, AS Potapov, VP Fedin - Journal of Hazardous Materials, 2023 - Elsevier
The widespread use of gossypol-containing animal feed and cottonseed oil poses a great
threat to water quality and livestock and human health, and there is an urgent need for a …