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 …
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 …
By combining experimental measurements with ab initio molecular dynamics simulations, we provide the first microscopic description of the interaction between metal surfaces and a …
Recent developments in machine learning interatomic potentials (MLIPs) have empowered even nonexperts in machine learning to train MLIPs for accelerating materials simulations …
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 …
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 …
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 …
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 …
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 …