Development of solvent design methodologies using computer-aided molecular design tools
NG Chemmangattuvalappil - Current Opinion in Chemical Engineering, 2020 - Elsevier
This paper presents an overview of the recent developments in the area of solvent design
using computer-aided molecular design (CAMD) tools. Effective CAMD approaches are …
using computer-aided molecular design (CAMD) tools. Effective CAMD approaches are …
[PDF][PDF] Computer aided molecular design: fundamentals, methods and applications
Nomenclature dt0015 A Helmholtz free energy dt0020 Ak Matrix of number of occurrences of
molecular groups in molecule k dt0025 ACO Ant colony optimization dt0030 ADI Absorption …
molecular groups in molecule k dt0025 ACO Ant colony optimization dt0030 ADI Absorption …
An interpretable 3D multi-hierarchical representation-based deep neural network for environmental, health and safety properties prediction of organic solvents
The interpretability and accuracy of deep-learning-based predictive models play a pivotal
role in accelerating computer-aided green product design considering environmental …
role in accelerating computer-aided green product design considering environmental …
Prior knowledge for predictive modeling: the case of acute aquatic toxicity
G Shavalieva, S Papadokonstantakis… - Journal of Chemical …, 2022 - ACS Publications
Early assessment of the potential impact of chemicals on health and the environment
requires toxicological properties of the molecules. Predictive modeling is often used to …
requires toxicological properties of the molecules. Predictive modeling is often used to …
Integration of safety and health aspects in a simultaneous process and molecular design framework
The aspects of safety and occupational health have been included as part of the design
criteria in many process and molecular design problems. However, the main design …
criteria in many process and molecular design problems. However, the main design …
Improving the sensitivity of safety and health index assessment in optimal molecular design framework
Due to the increasing public and media concerns over environmental and safety issues,
many computer-aided molecular design (CAMD) works aimed to design safer chemicals that …
many computer-aided molecular design (CAMD) works aimed to design safer chemicals that …