Results 41 to 50 of about 1,035,532 (286)

Structure, Z′ = 2 Crystal Packing Features of 3-(2-Chlorobenzylidene)-5-(p-tolyl)furan-2(3H)-one

Molecules, 2021
3-(2-Chlorobenzylidene)-5-(p-tolyl)furan-2(3H)-one (1), C18H13ClO2, crystallizes with Z = 8 and Z′ = 2, and the structure at 100 K has orthorhombic (Pna21) symmetry.
Vyacheslav S. Grinev, Oksana A. Mayorova, Tatyana V. Anis’kova, Alexandra S. Tikhomolova, Alevtina Yu. Yegorova   +4 more
doaj   +1 more source

Recovery of Vanadium (V) Oxyanions by a Magnetic Macroporous Copolymer Nanocomposite Sorbent

Metals, 2021
An amino-functionalized magnetic macroporous copolymer of glycidyl methacrylate (GM) and ethylene glycol (E) dimethacrylate (m-poly(GME)-deta) was synthesized, fully characterized, and used to investigate the adsorption of vanadium (V) oxyanions from ...
Ljiljana Suručić, Tamara Tadić, Goran Janjić, Bojana Marković, Aleksandra Nastasović, Antonije Onjia   +5 more
doaj   +1 more source

Numerical simulation and design of semiconductor quantum dot-based lasers and amplifiers [PDF]

, 2013
Numerical simulation and design of semiconductor quantum dot-based lasers and ...
Xu, Tianhong
core   +1 more source

When SMILES Smiles, Practicality Judgment and Yield Prediction of Chemical Reaction via Deep Chemical Language Processing

IEEE Access, 2021
Simplified Molecular Input Line Entry System (SMILES) provides a text-based encoding method to describe the structure of chemical species and formulize general chemical reactions.
Shu Jiang, Zhuosheng Zhang, Hai Zhao, Jiangtong Li, Yang Yang, Bao-Liang Lu, Ning Xia   +6 more
doaj   +1 more source

Fast and accurate modeling of thermoset fracture by active learning quantum-chemical bond scission

, 2023
A molecular understanding of thermoset fracture is crucial for enhancing performance and durability across applications. However, achieving accurate atomistic modeling of thermoset fracture remains computationally prohibitive due to the high cost ...
Nicholas, Jackson, Zheng, Yu
core   +1 more source

Antioxidant activity of melatonin and glutathione interacting with hydroxyl- and superoxide anion radicals

The Ukrainian Biochemical Journal, 2017
Based on the analysis of the results obtained by quantum chemical modeling of interaction between reduced glutathione (GSH) and melatonin (MLT) molecules with oxygen radicals (•OH and • OOˉ) it was found that this interaction occured following the acid ...
T. Y. Kuznetsova, N. V. Solovyova, V. V. Solovyov, V. O. Kostenko   +3 more
doaj   +1 more source

Non-covalent interactions from a Quantum Chemical Topology perspective

Journal of Molecular Modeling, 2022
About half a century after its little-known beginnings, the quantum topological approach called QTAIM has grown into a widespread, but still not mainstream, methodology of interpretational quantum chemistry.
P. Popelier
semanticscholar   +1 more source

An Ontology and Semantic Web Service for Quantum Chemistry Calculations.

, 2019
The purpose of this article is to present an ontology, termed OntoCompChem, for quantum chemistry calculations as performed by the Gaussian quantum chemistry software, as well as a semantic web service named MolHub.
Akroyd, Jethro, Buerger, Philipp, Martin, Jacob, Menon, Angiras, Nurkowski, Daniel, Krdzavac, Nenad, Mosbach, Sebastian, Kraft, Markus   +7 more
core   +1 more source

The Quantum chemical substantiation of the enrichment of dairy products with selenium-containing nanoscale systems

Современная наука и инновации
Within the framework of this work, a quantum chemical substantiation of the enrichment of dairy products with selenium-containing nanoscale systems was carried out using the quantum chemical modeling method in the IQmol molecular editor using the QChem ...
Z. A. Rekhman, M. A. Pirogov, A. V. Serov, I. M. Shevchenko, A. V. Blinov   +4 more
doaj   +1 more source

Quantum photonic base states : concept and molecular modeling. Managing chemical process descriptions beyond semi-classic schemes

, 2014
Four fundamental aspects bearing on molecular simulations are considered: (1) A different perception of quantum states; mappings from abstract Hilbert space down to laboratory levels; (2) Introduction of photon number Fock space; photonic bases tie ...
Tapia, Orlando,
core   +1 more source