Characterization and prediction of double-layer capacitance of nanoporous carbon materials using the Quantitative nano-Structure-Property Relationship approach …

M Käärik, M Arulepp, M Käärik, U Maran, J Leis - Carbon, 2020 - Elsevier
The development of nanoporous carbon-based energy storage is a fast-growing area. To
assist these developments, it is necessary to establish simple criteria and relationships …

Externally predictive quantum-mechanical models for the adsorption of aromatic organic compounds by graphene-oxide nanomaterials

S Lata, Vikas - SAR and QSAR in Environmental Research, 2019 - Taylor & Francis
Graphene oxide is most often chosen as an alternative to graphene in the applications of
carbon-based nanomaterials where adsorption is the primary process. However, its …

Exploring the role of quantum‐mechanical descriptors in the concentration‐dependent adsorption of aromatic organic compounds by multiwalled carbon nanotubes

S Lata, Vikas - International Journal of Quantum Chemistry, 2019 - Wiley Online Library
An accurate quantitative prediction for concentration‐dependent adsorption of organic
compounds by carbon‐nanotubes (CNTs) is increasingly in demand to evaluate not only …

Chemometric Modeling of Emerging Materials for the Removal of Environmental Pollutants

S Kar, J Leszczynski - Emerging Materials and Environment, 2023 - Springer
Widespread usage of pharmaceuticals, personal care products (PPCPs), and agrochemicals
followed by the release of household waste, industrial and hospital wastes has affected the …

Concentration-dependent adsorption of organic contaminants by graphene nanosheets: quantum-mechanical models

S Lata, Vikas - Journal of Molecular Modeling, 2021 - Springer
Adsorption is the key process in the expression of environmentally relevant physicochemical
and toxicological properties of carbon nanomaterials. However, the adsorption of organic …

Modeling the Solubility of C70 Fullerenes in Diverse Solvents: Role of Quantum‐mechanical Descriptors

S Lata, Vikas - Molecular Informatics, 2019 - Wiley Online Library
Solubility of fullerenes in diverse solvents is difficult to model owing to the involvement of
inherent quantum‐mechanical interactions. This work proposes pure quantum mechanical …

Quantum-mechanical LSERs for the concentration-dependent adsorption of aromatic organic compounds by activated carbon: Applications and comparison with …

S Lata, Vikas - SAR and QSAR in Environmental Research, 2019 - Taylor & Francis
Carbon nanotubes (CNTs) have taken precedence over activated carbon in various
applications where adsorption is the primary process. The adsorption of chemical …

Chemometric Modeling of Daphnia Toxicity: Quantum‐Mechanical Insights

Reenu, Vikas - Chemometrics and Cheminformatics in Aquatic …, 2021 - Wiley Online Library
Over the past many decades, chemical toxicity to Daphnia magna has been extensively
modeled. The existing models are based on a wide range of descriptors but mainly …

QSPR modeling of adsorption of pollutants by carbon nanotubes (CNTs)

PK Ojha, D Mandal, K Roy - Ecotoxicological QSARs, 2020 - Springer
Harmful effects produced by hazardous chemicals/pollutants toward the environment have
been a serious issue of concern since the past. Therefore, a cherished goal of chemists lies …

[PDF][PDF] Nanoporous carbon: the controlled nanostructure, and structure-property relationships

M KÄÄRIK - core.ac.uk
Environmental issues are becoming more and more topical every year and therefore more
and more attention is being paid to the introduction of new renewable energy sources. The …