ZnO compact layers used in third-generation photovoltaic devices: a review

C Otalora, MA Botero, G Ordonez - Journal of Materials Science, 2021 - Springer
ZnO is a well-known semitransparent semiconductor with wide applicability in
semiconducting devices such as solar cells, LEDs, MOSFETs, gas sensor devices, or …

Computational Study of the Adsorption of NO2 on Monolayer MoS2

VM Bermudez - The Journal of Physical Chemistry C, 2020 - ACS Publications
The potential energy surface for NO2 physisorbed on a MoS2 monolayer, acting as a
chemical sensor, is complex with several configurations having similar adsorption energies …

Electrocatalytic water oxidation performance in an extended porous organic framework with a covalent alliance of distinct Ru sites

B Boro, MK Adak, S Biswas, C Sarkar, Y Nailwal… - Nanoscale, 2022 - pubs.rsc.org
The rational synthesis of durable, earth-abundant efficient electrocatalysts for the oxygen
evolution reaction (OER) from water is one of the most important routes for storing …

Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab Initio Molecular Dynamics

SS Yamijala, G Nava, ZA Ali, D Beretta… - The Journal of …, 2020 - ACS Publications
By combining experimental measurements with ab initio molecular dynamics simulations,
we provide the first microscopic description of the interaction between metal surfaces and a …

Enhancing the Quality and Reliability of Machine Learning Interatomic Potentials through Better Reporting Practices

T Maxson, A Soyemi, BWJ Chen… - The Journal of Physical …, 2024 - ACS Publications
Recent developments in machine learning interatomic potentials (MLIPs) have empowered
even nonexperts in machine learning to train MLIPs for accelerating materials simulations …

The mobility and solvation structure of a hydroxyl radical in a water nanodroplet: a Born–Oppenheimer molecular dynamics study

MH Hadizadeh, L Yang, G Fang, Z Qiu… - Physical Chemistry …, 2021 - pubs.rsc.org
Hydroxyl radicals (OH*) play a crucial role in atmospheric chemistry and biological
processes. In this study, Born–Oppenheimer molecular dynamics simulations are performed …

Computing accurate bond dissociation energies of emerging per-and polyfluoroalkyl substances: Achieving chemical accuracy using connectivity-based hierarchy …

SK Nayak, SS Yamijala - Journal of Hazardous Materials, 2024 - Elsevier
Highlights•Bond dissociation energies (BDEs) of 46 different bonds, spanning across
various PFAS, are computed using the G4 method.•A new connectivity-based hierarchy …

Reaction pathways in the solid state and the Hubbard U correction

JJ Brown, AJ Page - The Journal of Chemical Physics, 2021 - pubs.aip.org
We investigate how the Hubbard U correction influences vacancy defect migration barriers
in transition metal oxide semiconductors. We show that, depending on the occupation of the …

Interference of oxygen during the solution combustion synthesis process of ZnO particles: Experimental and data modeling approaches

EG Nezhad, F Kermani, Z Mollaei, M Mashreghi… - Journal of Industrial and …, 2022 - Elsevier
In the present study, the ratio of reducing to oxidizing (F/O) elements as an indicator for
maximum oxygen interference during the solution combustion synthesis (SCS) process of …

Molecular dynamics simulations of nitrate/MgO interfaces and understanding metastability of thermochemical materials

A Shkatulov, B Becit, D Zahn - ACS omega, 2022 - ACS Publications
We explore the role of molten nitrate interfaces on MgO surface treatment for improving the
reversibility of thermochemical energy storage via sorption and desorption of water or CO2 …