Results 241 to 250 of about 8,649 (251)

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

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 in QSAR/QSPR Studies

Chemical Reviews, 1996
Mati Karelson, VÍCTOR S Lobanov
exaly  

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, W Karcher, Christine L Russom   +2 more
exaly  

Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols

Journal of Computational Chemistry, 2008
Bahram Hemmateenejad, Afshan Mohajeri
exaly  

Octanol-water partition coefficients of substituted phenols and their correlation with molecular descriptors

Analytica Chimica Acta, 1995
J R Dean
exaly  

Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?

Journal of Molecular Modeling, 2018
Guillaume Hoffmann, Vincent Tognetti, Tognetti Vincent   +2 more
exaly  

Systematic QSAR Procedures with Quantum Chemical Descriptors

QSAR and Combinatorial Science, 1987
Osamu Kikuchi
exaly  

Topological and quantum molecular descriptors as effective tools for analyzing cytotoxic activity achieved by a series of (diselanediyldibenzene-4,1-diylnide)biscarbamate derivatives

Journal of Molecular Graphics and Modelling, 2017
Maria Font, Daniel Plano, Carmen Sanmartín   +2 more
exaly  

On phase/current components of entropy/information descriptors of molecular states

Molecular Physics, 2014
exaly