Modeling the formation and growth of atmospheric molecular clusters: A review

J Elm, J Kubečka, V Besel, MJ Jääskeläinen… - Journal of Aerosol …, 2020 - Elsevier
Molecular clusters are ubiquitous constituents of the ambient atmosphere, that can grow into
larger sizes forming new aerosol particles. The formation and growth of small clusters into …

Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review

J Elm, D Ayoubi, M Engsvang… - Wiley …, 2023 - Wiley Online Library
Aerosol particles are important for our global climate, but the mechanisms and especially the
relative importance of various vapors for new particles formation (NPF) remain uncertain …

Computational and experimental studies of the inhibitory effect of imidazole derivatives for the corrosion of copper in an acid medium

A El Asri, A Jmiai, MM Rguiti, R Oukhrib… - Journal of Molecular …, 2022 - Elsevier
The inhibitory efficiencies of the molecules tested are determined using weight loss
measurements, potentiodynamic polarization and electrochemical impedance (EIS). The …

Amino acids compete with ammonia in sulfuric acid-based atmospheric aerosol prenucleation: the case of glycine and serine

CJ Bready, S Vanovac, TT Odbadrakh… - The Journal of …, 2022 - ACS Publications
We present a computational investigation of the sulfuric acid, glycine, serine, ammonia, and
water system to understand if this system can form prenucleation clusters, which are …

Hydrogen detection on black phosphorene doped with Ni, Pd, and Pt: Periodic density functional calculations

M Ghambarian, Z Azizi, M Ghashghaee - International Journal of Hydrogen …, 2020 - Elsevier
This article reports predicted hydrogen sensing performance data for black phosphorene
(BP) monolayer doped with group 10 elements (Ni, Pd, and Pt) at the HSE06/Def2-TZVP …

Substitutional doping of black phosphorene with boron, nitrogen, and arsenic for sulfur trioxide detection: a theoretical perspective

M Ghashghaee, Z Azizi… - Journal of Sulfur …, 2020 - Taylor & Francis
This article deals with the sensing properties of pristine phosphorene and those modified
with boron, nitrogen, and arsenic toward sulfur trioxide (SO3) using density functional theory …

Computational chemistry of cluster: Understanding the mechanism of atmospheric new particle formation at the molecular level

X Zhang, S Tan, X Chen, S Yin - Chemosphere, 2022 - Elsevier
New particle formation (NPF), which exerts significant influence over human health and
global climate, has been a hot topic and rapidly expands field of research in the …

Synergistic effect of ammonia and methylamine on nucleation in the Earth's atmosphere. A theoretical study

CY Wang, S Jiang, YR Liu, H Wen… - The Journal of …, 2018 - ACS Publications
Ammonia and amines are important common trace atmospheric species that can enhance
new particle formation (NPF) in the Earth's atmosphere. However, the synergistic effect of …

Highly improved carbon dioxide sensitivity and selectivity of black phosphorene sensor by vacancy doping: A quantum chemical perspective

M Ghashghaee, M Ghambarian - International Journal of …, 2020 - Wiley Online Library
The adsorption and sensing properties of a carbon dioxide (CO2) molecule on the pristine
(BP) and vacancy‐doped (DP) black phosphorusmono layers have been investigated using …

Water-mediated peptide bond formation in the gas phase: A model prebiotic reaction

AG Gale, TT Odbadrakh, BT Ball… - The Journal of Physical …, 2020 - ACS Publications
The emergence of life on the prebiotic Earth must have involved the formation of
polypeptides, yet the polymerization of amino acids is thermodynamically unfavorable under …