Multiscale molecular modelling: from electronic structure to dynamics of nanosystems and beyond
DR Salahub - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
Important contemporary biological and materials problems often depend on interactions that
span orders of magnitude differences in spatial and temporal dimensions. This Tutorial …
span orders of magnitude differences in spatial and temporal dimensions. This Tutorial …
QMLMaterial─ A Quantum Machine Learning Software for Material Design and Discovery
Structural elucidation of chemical compounds is challenging experimentally, and theoretical
chemistry methods have added important insight into molecules, nanoparticles, alloys, and …
chemistry methods have added important insight into molecules, nanoparticles, alloys, and …
Hydrogen adsorption and storage behaviors of Li-decorated PdS2 monolayer: an extended tight-binding study based on DFT
FA Celik - International Journal of Hydrogen Energy, 2022 - Elsevier
The hydrogen adsorption and storage of the lithium-decorated PdS 2 monolayer at nano-
size has been investigated by using extended tight-binding (GFN1-xTB) based on density …
size has been investigated by using extended tight-binding (GFN1-xTB) based on density …
Carbon steel corrosion inhibition in acid medium by imidazole-based molecules: Experimental and molecular modelling approaches
This paper deals with application of imidazole (IMI) and four imidazole derivative molecules:
4-(imidazole-1-il)-phenol (PHEN),[4-(1 H-imidazole-1-yl)-phenyl] methanol (METH), 2-(1H …
4-(imidazole-1-il)-phenol (PHEN),[4-(1 H-imidazole-1-yl)-phenyl] methanol (METH), 2-(1H …
GAMaterial—A genetic‐algorithm software for material design and discovery
Genetic algorithms (GAs) are stochastic global search methods inspired by biological
evolution. They have been used extensively in chemistry and materials science coupled with …
evolution. They have been used extensively in chemistry and materials science coupled with …
Hydrogen production mechanism and catalytic productivity of Ni-X@ g-C3N4 (X= precious and non-precious promoter metals) catalysts from KBH4 hydrolysis under …
In this study, the pressure effect of Ni-based catalysts added a second promoter metal to
increase of catalyst performance supported a graphite carbon nitride (gC 3 N 4) monolayer …
increase of catalyst performance supported a graphite carbon nitride (gC 3 N 4) monolayer …
A new active learning approach for global optimization of atomic clusters
In catalysis, an accurate structural elucidation of molecules, atomic clusters, nanoparticles
and solid surfaces is required to understand chemical processes. Therefore, an efficient and …
and solid surfaces is required to understand chemical processes. Therefore, an efficient and …
A new active learning approach for adsorbate–substrate structural elucidation in silico
Adsorbate interactions with substrates (eg surfaces and nanoparticles) are fundamental for
several technologies, such as functional materials, supramolecular chemistry, and solvent …
several technologies, such as functional materials, supramolecular chemistry, and solvent …
Computational study on a cobalt-based complex compound with amine ligand in X-doped (X= Co, Ru, Rh) Ca12Al14O33 functional material as an innovative catalyst …
Sodium borohydride (NaBH 4) has been generally studied as a source of hydrogen (H 2)
due to its important advantages with the development of support materials and catalysts for …
due to its important advantages with the development of support materials and catalysts for …
Revisiting Water Adsorption on TiO2 and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study
Metal oxides (MOs) are the key materials in applications of biomedicine industrial
technologies due to their versatile features. Knowing their possible toxicity level is crucial …
technologies due to their versatile features. Knowing their possible toxicity level is crucial …