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 …
of radical polymerization processes is illustrated, considering both controlled and free …
Computational studies of free radical-scavenging properties of phenolic compounds
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 …
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
Twenty pyridazine derivatives with previously reported experimental data were utilized to
develop predictive models for the anticorrosion abilities of pyridazine-based compounds …
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
Background: Quantitative and qualitative structure–activity relationships (QSARs) have been
used to understand chemical behavior for almost a century. The main source of QSAR …
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 …
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 …
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
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 …
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 …
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 …
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
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 …
for a large database (n= 1706) are established. New statistical criteria of the predictive …