Transition-metal chemistry of the heavier alkaline earth atoms Ca, Sr, and Ba
M Zhou, G Frenking - Accounts of Chemical Research, 2021 - ACS Publications
Conspectus Alkaline earth elements beryllium, magnesium, calcium, strontium, and barium
with an n s2 valence-shell configuration are usually classified as main-group elements that …
with an n s2 valence-shell configuration are usually classified as main-group elements that …
Ion mobility in crystalline battery materials
Ion mobility in electrolytes and electrodes is an important performance parameter in
electrochemical devices, particularly in batteries. In this review, the authors concentrate on …
electrochemical devices, particularly in batteries. In this review, the authors concentrate on …
Earth-abundant photocatalyst for H2 generation from NH3 with light-emitting diode illumination
Catalysts based on platinum group metals have been a major focus of the chemical industry
for decades. We show that plasmonic photocatalysis can transform a thermally unreactive …
for decades. We show that plasmonic photocatalysis can transform a thermally unreactive …
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
TA Manz, NG Limas - RSC advances, 2016 - pubs.rsc.org
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize
key information about the partitioning of electrons among atoms in materials. The objective …
key information about the partitioning of electrons among atoms in materials. The objective …
[HTML][HTML] High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration
With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs)
for electronic, optoelectronic, and energy storage applications, we present a dataset of …
for electronic, optoelectronic, and energy storage applications, we present a dataset of …
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
NG Limas, TA Manz - RSC advances, 2016 - pubs.rsc.org
Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …
summarize key information about charge transfer between atoms in materials. The vast …
SiC 3 N 3 monolayer as a universal anode for alkali metal-ion batteries
X ** in g-CN (SiC3N3) can
improve the electrochemical performance of g-CN as an anode of alkali metal-ion batteries …
improve the electrochemical performance of g-CN as an anode of alkali metal-ion batteries …
Fast and accurate machine learning strategy for calculating partial atomic charges in metal–organic frameworks
Computational high-throughput screening using molecular simulations is a powerful tool for
identifying top-performing metal–organic frameworks (MOFs) for gas storage and separation …
identifying top-performing metal–organic frameworks (MOFs) for gas storage and separation …
Boron-doped g-CN monolayer as a promising anode for Na/K-ion batteries
X **a, H Yin, Y Zhang, S Huang - Surfaces and Interfaces, 2023 - Elsevier
Graphitic carbon nitride (C x N y) has a two-dimensional structure similar to N-doped
graphene, which is nitrogen-rich and contains porous defect sites that can serve as atomic …
graphene, which is nitrogen-rich and contains porous defect sites that can serve as atomic …
Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries
Recently a group of two-dimensional materials called MXenes have been discovered and
they have demonstrated their potential in Li rechargeable batteries. Herein, the Na storage …
they have demonstrated their potential in Li rechargeable batteries. Herein, the Na storage …