The strength of multi-scale modeling to unveil the complexity of radical polymerization

DR D'hooge, PHM Van Steenberge… - Progress in Polymer …, 2016 - Elsevier
The strength of multi-scale modeling to support the fundamental understanding and design
of radical polymerization processes is illustrated, considering both controlled and free …

Computational studies of free radical-scavenging properties of phenolic compounds

P Alov, I Tsakovska, I Pajeva - Current topics in medicinal …, 2015 - ingentaconnect.com
For more than half a century free radical-induced alterations at cellular and organ levels
have been investigated as a probable underlying mechanism of a number of adverse health …

Development of QSAR-based (MLR/ANN) predictive models for effective design of pyridazine corrosion inhibitors

TW Quadri, LO Olasunkanmi, ED Akpan… - Materials Today …, 2022 - Elsevier
Twenty pyridazine derivatives with previously reported experimental data were utilized to
develop predictive models for the anticorrosion abilities of pyridazine-based compounds …

Best practices for QSAR model reporting: physical and chemical properties, ecotoxicity, environmental fate, human health, and toxicokinetics endpoints

G Piir, I Kahn, AT García-Sosa, S Sild… - Environmental health …, 2018 - ehp.niehs.nih.gov
Background: Quantitative and qualitative structure–activity relationships (QSARs) have been
used to understand chemical behavior for almost a century. The main source of QSAR …

New QSPR model for prediction of corrosion inhibition using conceptual density functional theory

RL Camacho-Mendoza, L Feria… - Journal of Molecular …, 2022 - Springer
The relationship between structure and corrosion inhibition of a series of twenty-eight
quinoline and pyridine derivatives has been established through the investigation of …

A Systematic Review on Intensifications of Artificial Intelligence Assisted Green Solvent Development

H Wen, S Nan, D Wu, Q Sun, Y Tong… - Industrial & …, 2023 - ACS Publications
Solvents are indispensable components of chemical processes, and the application of
ecofriendly, safe, and efficient solvents is vital for building green chemical processes …

Predicting protection capacities of pyrimidine-based corrosion inhibitors for mild steel/HCl interface using linear and nonlinear QSPR models

TW Quadri, LO Olasunkanmi, OE Fayemi… - Journal of Molecular …, 2022 - Springer
Pyrimidine compounds have proven to be effective and efficient additives capable of
protecting mild steel in acidic media. This class of organic compounds often functions as …

Hemostatic polymers: the concept, state of the art and perspectives

F di Lena - Journal of Materials Chemistry B, 2014 - pubs.rsc.org
This article presents a critical overview of the most significant developments in the use of
polymers as hemostatic agents. The materials have been divided into two groups, which are …

Density functional theory and electrochemical studies: structure–efficiency relationship on corrosion inhibition

RL Camacho-Mendoza… - Journal of chemical …, 2015 - ACS Publications
The relationship between structure and corrosion inhibition of a series of 30 imidazol,
benzimidazol, and pyridine derivatives has been established through the investigation of …

The searching for agents for Alzheimer's disease treatment via the system of self-consistent models

AA Toropov, AP Toropova, PGR Achary… - Toxicology …, 2022 - Taylor & Francis
Robust quantitative structure-activity relationships (QSARs) for hBACE-1 inhibitors (pIC50)
for a large database (n= 1706) are established. New statistical criteria of the predictive …