Metal ion modeling using classical mechanics
P Li, KM Merz Jr - Chemical reviews, 2017 - ACS Publications
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
Jacob's ladder as sketched by escher: assessing the performance of broadly used density functionals on transition metal surface properties
The present work surveys the performance of various widely used density functional theory
exchange–correlation (xc) functionals in describing observable surface properties of a total …
exchange–correlation (xc) functionals in describing observable surface properties of a total …
Performance of various density-functional approximations for cohesive properties of 64 bulk solids
GX Zhang, AM Reilly, A Tkatchenko… - New Journal of …, 2018 - iopscience.iop.org
Accurate and careful benchmarking of different density-functional approximations (DFAs)
represents an important source of information for understanding DFAs and how to improve …
represents an important source of information for understanding DFAs and how to improve …
Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
A large panel of old and recently proposed exchange-correlation functionals belonging to
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …
Bulk properties of transition metals: a challenge for the design of universal density functionals
Systematic evaluation of the accuracy of exchange-correlation functionals is essential to
guide scientists in their choice of an optimal method for a given problem when using density …
guide scientists in their choice of an optimal method for a given problem when using density …
Superionic conductivity in lithium argyrodite solid-state electrolyte by controlled Cl-doping
The lithium ion conductivity of lithium argyrodite can be improved by introducing Cl to tailor
the S/Cl disorder in the structure. An ultrafast room temperature lithium ion conductivity of up …
the S/Cl disorder in the structure. An ultrafast room temperature lithium ion conductivity of up …
Single atom‐modified hybrid transition metal carbides as efficient hydrogen evolution reaction catalysts
Abstract 2D transition metal carbides and nitrides (MXenes) are promising hydrogen
evolution reaction (HER) catalysts owing to their metallic conductivity, abundant surface …
evolution reaction (HER) catalysts owing to their metallic conductivity, abundant surface …
Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces
The geometric and electronic structure of catalytically relevant molybdenum carbide phases
(cubic δ-MoC, hexagonal α-MoC, and orthorhombic β-Mo2C) and their low Miller-index …
(cubic δ-MoC, hexagonal α-MoC, and orthorhombic β-Mo2C) and their low Miller-index …
Transition metal adatoms on graphene: A systematic density functional study
Transition Metal (TM) atoms adsorption on graphene results in a tuning of their electronic,
magnetic, storage, sensing, and catalytic properties. Herein we provide a thorough density …
magnetic, storage, sensing, and catalytic properties. Herein we provide a thorough density …
[HTML][HTML] Importance of the gas-phase error correction for O2 when using DFT to model the oxygen reduction and evolution reactions
E Sargeant, F Illas, P Rodriguez… - Journal of Electroanalytical …, 2021 - Elsevier
DFT modelling of the oxygen reduction and evolution reactions (ORR and OER) habitually
makes use of semiempirical corrections to oxygen in the gas phase. Although such …
makes use of semiempirical corrections to oxygen in the gas phase. Although such …