Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach
F Mollaamin, M Monajjemi - Molecular Simulation, 2023 - Taylor & Francis
The Langmuir adsorption model of some organic inhibitors containing benzotriazole (BTA),
8-hydroxyquinoline (8-HQ), and 2-mercaptobenzothiazole (2-MBT) onto the Al-X (X= Mg …
8-hydroxyquinoline (8-HQ), and 2-mercaptobenzothiazole (2-MBT) onto the Al-X (X= Mg …
Nanocluster of aluminum lattice via organic inhibitors coating: A study of freundlich adsorption
F Mollaamin, S Shahriari, M Monajjemi… - Journal of Cluster …, 2023 - Springer
The adsorption analysis of some organic inhibitors consisting of Pyridine, 2-Methylpyridine,
3-Methylpyridine, 4-Methylpyridine and 2, 4-Dimethylpyridine onto aluminum (111) metal …
3-Methylpyridine, 4-Methylpyridine and 2, 4-Dimethylpyridine onto aluminum (111) metal …
Work function and band alignment of few-layer violet phosphorene
Violet phosphorene, a recently produced elemental 2D material, is a promising electronic
and optoelectronic structure. The work function and band alignment of phosphorene …
and optoelectronic structure. The work function and band alignment of phosphorene …
Application of DFT and TD-DFT on Langmuir adsorption of nitrogen and sulfur heterocycle dopants on an aluminum surface decorated with magnesium and silicon
F Mollaamin, M Monajjemi - Computation, 2023 - mdpi.com
In this study, we investigated the abilities of nitrogen and sulfur heterocyclic carbenes of
benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1, 2, 4-triazole-5 …
benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1, 2, 4-triazole-5 …
Coverage-dependent adsorption of small gas molecules on black phosphorene: a DFT study
Abstract Using Density Functional Theory (DFT), we perform a detailed computational study
to explore the adsorption behaviors of NH 3, NO, NO 2, CO and CO 2 gas molecules on a …
to explore the adsorption behaviors of NH 3, NO, NO 2, CO and CO 2 gas molecules on a …
Coating of Al–X (X= Mg, Ga, Si) Alloys Nanosurface with Organic Corrosion Inhibitors Using TD-DFT Approach: Intra-Atomic and Interatomic Investigation through …
F Mollaamin, M Monajjemi - Russian Journal of Physical Chemistry A, 2023 - Springer
The adsorption analysis of some organic inhibitors consisting of benzotriazole, 8-
hydroxyquinoline, 2-mercaptobenzothiazole onto aluminum alloy surface based on …
hydroxyquinoline, 2-mercaptobenzothiazole onto aluminum alloy surface based on …
Fe-Phthalocyanine on Cu (111) and Ag (111): a DFT+ vdWs investigation
Starting from dyes in the industrial domain, Metal-Phthalocyanine (MPc), a macrocyclic
planar organo-metallic molecule, can nowadays be used in various applications at low cost …
planar organo-metallic molecule, can nowadays be used in various applications at low cost …
Inhibition of hydrogen evolution without debilitating electrochemical CO 2 reduction via the local suppression of proton concentration and blocking of step-edges by …
AK Ummireddi, SK Sharma, RGS Pala - Catalysis Science & …, 2021 - pubs.rsc.org
Electrochemical carbon dioxide reduction reaction (CO2RR) into chemicals can store
renewable electricity and simultaneously control global warming. Albeit inexpensive copper …
renewable electricity and simultaneously control global warming. Albeit inexpensive copper …
Proposing a new complexing agent for cyanide-free silver electroplating through a comprehensive computational study of dimethyl hydantoin
Z Hajiahmadi, Z Tavangar - Molecular Simulation, 2021 - Taylor & Francis
ABSTRACT A computational study is employed to provide an insight view of the behaviour
and function of the complexing agents for environmental friendly silver electroplating. The …
and function of the complexing agents for environmental friendly silver electroplating. The …
Molecular Bending: An Important Factor Affecting the Packing of Self-Assembled Monolayers of Triptycene-Based Molecular Rods on a (111) Gold Surface
I Roncevic, E Kaletova, K Varga… - The Journal of …, 2022 - ACS Publications
The present study has identified molecular bending as an important factor that has a
profound effect on the self-assembly of originally rod-shaped organic molecules on a (111) …
profound effect on the self-assembly of originally rod-shaped organic molecules on a (111) …