Molecular modelling of compounds used for corrosion inhibition studies: a review
Molecular modelling of organic compounds using computational software has emerged as a
powerful approach for theoretical determination of the corrosion inhibition potential of …
powerful approach for theoretical determination of the corrosion inhibition potential of …
Amorphous inorganic semiconductors for the development of solar cell, photoelectrocatalytic and photocatalytic applications
Amorphous inorganic semiconductors have attracted growing interest due to their unique
electrical and optical properties that arise from their intrinsic disordered structure and …
electrical and optical properties that arise from their intrinsic disordered structure and …
Multifunctional hierarchical graphene-carbon fiber hybrid aerogels for strain sensing and energy storage
Graphene oxide nanosheets can be assembled into multifunctional graphene aerogels for
sensing and energy storage applications. However, due to strong van der Waals forces …
sensing and energy storage applications. However, due to strong van der Waals forces …
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
GJ Kroes - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
[HTML][HTML] Roadmap on dynamics of molecules and clusters in the gas phase
This roadmap article highlights recent advances, challenges and future prospects in studies
of the dynamics of molecules and clusters in the gas phase. It comprises nineteen …
of the dynamics of molecules and clusters in the gas phase. It comprises nineteen …
[HTML][HTML] ONIOM meets xtb: efficient, accurate, and robust multi-layer simulations across the periodic table
The computational treatment of large molecular structures is of increasing interest in fields of
modern chemistry. Accordingly, efficient quantum chemical approaches are needed to …
modern chemistry. Accordingly, efficient quantum chemical approaches are needed to …
[HTML][HTML] A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability
G Mancardi, A Mikolajczyk, VK Annapoorani, A Bahl… - Materials Today, 2023 - Elsevier
In recent years, an increasing number of diverse Engineered Nano-Materials (ENMs), such
as nanoparticles and nanotubes, have been included in many technological applications …
as nanoparticles and nanotubes, have been included in many technological applications …
[HTML][HTML] Challenges of modeling nanostructured materials for photocatalytic water splitting
Understanding the water splitting mechanism in photocatalysis is a rewarding goal as it will
allow producing clean fuel for a sustainable life in the future. However, identifying the …
allow producing clean fuel for a sustainable life in the future. However, identifying the …
[HTML][HTML] From nature to protection: Unleashing the protective potential of Hedera helix leaves against corrosion in harsh acidic environments using experimental and …
The corrosion of metals is a major problem in many industrial sectors. To develop
sustainable and naturally friendly alternatives to classical corrosion inhibitors, the use of …
sustainable and naturally friendly alternatives to classical corrosion inhibitors, the use of …
[HTML][HTML] Anthraquinone and its derivatives as sustainable materials for electrochemical applications–a joint experimental and theoretical investigation of the redox …
Anthraquinone (AQ) has long been identified as a highly promising lead structure for various
applications in organic electronics. Considering the enormous number of possible …
applications in organic electronics. Considering the enormous number of possible …