Theoretical modeling of electrochemical proton-coupled electron transfer
RE Warburton, AV Soudackov… - Chemical …, 2022 - ACS Publications
Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …
electrocatalytic processes. A vast array of theoretical and computational methods have been …
Physicochemical concepts of the lithium metal anode in solid-state batteries
Developing reversible lithium metal anodes with high rate capability is one of the central
aims of current battery research. Lithium metal anodes are not only required for the …
aims of current battery research. Lithium metal anodes are not only required for the …
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
S Smidstrup, T Markussen… - Journal of Physics …, 2019 - iopscience.iop.org
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …
Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Boosting rechargeable batteries R&D by multiscale modeling: myth or reality?
This review addresses concepts, approaches, tools, and outcomes of multiscale modeling
used to design and optimize the current and next generation rechargeable battery cells …
used to design and optimize the current and next generation rechargeable battery cells …
A practical guide to surface kinetic Monte Carlo simulations
M Andersen, C Panosetti, K Reuter - Frontiers in chemistry, 2019 - frontiersin.org
This review article is intended as a practical guide for newcomers to the field of kinetic Monte
Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for …
Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for …
Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems
Machine learning encompasses tools and algorithms that are now becoming popular in
almost all scientific and technological fields. This is true for molecular dynamics as well …
almost all scientific and technological fields. This is true for molecular dynamics as well …
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials
To evaluate the potential of Na-ion batteries, we contrast in this work the difference between
Na-ion and Li-ion based intercalation chemistries in terms of three key battery properties …
Na-ion and Li-ion based intercalation chemistries in terms of three key battery properties …
A generalized solid-state nudged elastic band method
D Sheppard, P Xiao, W Chemelewski… - The Journal of …, 2012 - pubs.aip.org
A generalized solid-state nudged elastic band (G-SSNEB) method is presented for
determining reaction pathways of solid–solid transformations involving both atomic and unit …
determining reaction pathways of solid–solid transformations involving both atomic and unit …
Atomic-scale polarization switching in wurtzite ferroelectrics
Ferroelectric wurtzites have the potential to revolutionize modern microelectronics because
they are easily integrated with multiple mainstream semiconductor platforms. However, the …
they are easily integrated with multiple mainstream semiconductor platforms. However, the …