Results 21 to 30 of about 7,878 (217)
Ozonation of trace organic compounds in different municipal and industrial wastewaters : kinetic-based prediction of removal efficiency and ozone dose requirements [PDF]
, 2020 For the wide application of ozonation in (industrial and municipal) wastewater treatment, prediction of trace organic compounds (TrOCs) removal and evaluation of energy requirements are essential for its design and operation.
Demeestere, Kristof +8 more
core +1 more source
QSPR Model for Regulatory Purpose: from Development to Integration into the QSAR Toolbox
Chemical Engineering Transactions, 2016 Quantitative Structure-Property Relationships (QSPR) are predictive methods of macroscopic properties of substances based on their only molecular structures.
Guillaume Fayet, Patricia Rotureau
doaj +1 more source
Topological Descriptors and QSPR Modelling of HIV/AIDS Disease Treatment Drugs
Discrete Dynamics in Nature and Society, 2023 A topological index is a real number derived from the structure of a chemical graph. It helps determine the physicochemical and biological properties of a wide range of drugs, and it better reflects the theoretical properties of organic compounds.
Fozia Bashir Farooq +3 more
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Membranes, 2022 While potentiometric, plasticized membrane sensors are known as convenient, portable and inexpensive analytical instruments, their development is time- and resource-consuming, with a poorly predictable outcome.
Nadezhda Vladimirova +5 more
doaj +1 more source
QSPR modeling of flash points: An update
Journal of Molecular Graphics and Modelling, 2007 Quantitative structure-property relationship (QSPR) models for the flash points of 758 organic compounds are developed using geometrical, topological, quantum mechanical and electronic descriptors calculated by CODESSA PRO software. Multilinear regression models link the structures to their reported flash point values.
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA ( host institution ) +4 more
openaire +3 more sources
Gas phase carbon acidity and correlations with aqueous pK~a~ values: A comparison of B3LYP/6-311++G(d,p), Gaussian-4 (G4), and experimental approaches [PDF]
, 2010 Gas phase standard state (298.15 K, 1 atm) calculations were conducted at the B3LYP/6-311++G(d,p) density functional and the Gaussian-4 (G4) composite method levels of theory to estimate the acidity of various carbon acids.
Kaya Forest, Sierra Rayne
core +2 more sources
An Improved QSPR Modeling of Hydrocarbon Dipole Moments [PDF]
The Scientific World JOURNAL, 2004 Dipole moments of hydrocarbons are not an easy property to model with conventional 2D descriptors. A comparison of the performance of the most commonly used sets of topological descriptors is presented, each set containing descriptors derived from the regular and Detour distance matrix, Electrotopological State Indices, and the basic number of atoms of
I.V. Nesterov +3 more
openaire +3 more sources
Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design [PDF]
, 2014 The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design.
Reiher, Markus, Weymuth, Thomas
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Applied Sciences, 2018 A quantitative structure-property relationship (QSPR) model is proposed to explore the relationship between the pKa of various compounds and their structures. Through QSPR studies, the relationship between the structure and properties can be obtained. In
Mengshan Li +5 more
doaj +1 more source
More on Comparison Between First Geometric-Arithmetic Index and Atom-Bond Connectivity Index [PDF]
, 2015 The first geometric-arithmetic (GA) index and atom-bond connectivity (ABC) index are molecular structure descriptors which play a significant role in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship ...
Akbar Ali +3 more
core +2 more sources