Results 271 to 280 of about 4,458,384 (285)

Can molecular quantum descriptors predict the butene selectivity in nickel(II) catalyzed ethylene dimerization? A QSPR study

International Journal of Quantum Chemistry, 2009
AbstractIn this article, we assess the ability of common molecular descriptors issued from quantum chemistry calculations (geometrical parameters, atomic charges, isodesmic energies, polarizabilities, and descriptors from conceptual DFT) to predict the butene selectivity in the mixed (P,N)‐nickel(II) catalyzed ethylene dimerization process. To this aim,
Tognetti, Vincent, Fayet, Guillaume, Adamo, Carlo   +2 more
openaire   +2 more sources

RETENTION OF SUBSTITUTED INDOLE COMPOUNDS ON RP-HPLC: CORRELATION WITH MOLECULAR CONNECTIVITY INDICES AND QUANTUM CHEMICAL DESCRIPTORS

Journal of Liquid Chromatography & Related Technologies, 1999
The capacity factors (k′) were determined by reversed phased high-performance liquid chromatography (RP-HPLC) on a C18 column for 18 substituted indoles.
Jiayin Dai, Shuchun Yao, Yanbing Ding, Liansheng Wang   +3 more
openaire   +1 more source

Interpretable machine learning framework for predicting pesticide phytotoxicity in wastewater reuse: Integrating molecular, quantum, and experimental descriptors

Environmental Research
Pesticides are essential for crop protection, but their potential toxicity poses significant environmental and health risks. Although numerous toxicological studies have been conducted, accurately predicting pesticide phytotoxicity remains challenging due to the complex interactions between molecular properties and environmental factors.
Xianglin Chang, Wenjie Gao
exaly   +3 more sources

Structural descriptors for molecular piezoelectric crystals from high-pressure simulations and quantum crystallography

Acta Crystallographica Section A Foundations and Advances, 2023
Srijan Mondal, Ashi Singh, null Atiqur Rahman, Sajesh P. Thomas   +3 more
openaire   +1 more source

Quantum chemistry calculations of S, P, and O-doping effect on the photocatalytic molecular descriptors of g-C3N4 quantum dots

Journal of the Iranian Chemical Society, 2022
Elnaz Ranjbakhsh, Mohammad Izadyar, Ali Nakhaeipour, Aziz Habibi-Yangjeh   +3 more
openaire   +1 more source

QUACE: Symmetrized Molecular Descriptors on a Quantum Circuit

2024 IEEE International Conference on Quantum Computing and Engineering (QCE)
Lila Cadi Tazi, Ilyes Batatia, Alex J. W. Thom, Gábor Csánvi   +3 more
openaire   +1 more source

Quantum chemical studies on molecular structure and reactivity descriptors of a series of trimethyltetrathiafulvalene functionalized by conjugated substituent.

2016
International ...
Bendjeddou, A., Abbaz, T., Drissi, S., Gouasmia, A., Villemin, D.   +4 more
openaire   +1 more source

THE OPTIMAL METHOD FOR CALCULATION OF QUANTUM CHEMICAL MOLECULAR DESCRIPTORS IN MOLECULE - ION PAIRS

Chemistry and Technology of Organic Substances, 2019
Igor Vladimirovich Pyzhianov, Victor Alexeevich Petrunin, Vladimir Borisovich Kondratiev   +2 more
openaire   +1 more source

Quantum-chemical Descriptors for Estimating the Acute Toxicity of Electrophiles to the Fathed minnow (Pimephales promelas): An Analysis Based on Molecular Mechanisms

QSAR and Combinatorial Science, 1996
Ovanes G Mekenyan, Steven P Bradbury, Christine L Russom   +2 more
exaly  

Quantum-Chemical Descriptors in QSAR/QSPR Studies

Chemical Reviews, 1996
Mati Karelson, Víctor S Lobanov
exaly