Bimetallic cooperation across the periodic table
J Campos - Nature Reviews Chemistry, 2020 - nature.com
Organometallic chemistry and its applications in homogeneous catalysis have been
dominated by mononuclear transition-metal complexes. The catalytic performance and …
dominated by mononuclear transition-metal complexes. The catalytic performance and …
Exploring the Structural, Dynamic, and Functional Properties of Metal‐Organic Frameworks through Molecular Modeling
This review spotlights the role of atomic‐level modeling in research on metal‐organic
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …
Strain-Induced Medium-Temperature Thermoelectric Performance of : The Role of Four-Phonon Scattering
XK Chen, EM Zhang, D Wu, KQ Chen - Physical Review Applied, 2023 - APS
Motivated by the synthesized Cu 4 Ti Se 4 with ultralow room-temperature thermal
conductivity [Angew. Chem., Int. Ed. 60, 9106 (2021)], we systematically investigate its …
conductivity [Angew. Chem., Int. Ed. 60, 9106 (2021)], we systematically investigate its …
Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery
The modular nature of metal–organic frameworks (MOFs) enables synthetic control over
their physical and chemical properties, but it can be difficult to know which MOFs would be …
their physical and chemical properties, but it can be difficult to know which MOFs would be …
A map of the inorganic ternary metal nitrides
Exploratory synthesis in new chemical spaces is the essence of solid-state chemistry.
However, uncharted chemical spaces can be difficult to navigate, especially when materials …
However, uncharted chemical spaces can be difficult to navigate, especially when materials …
Phenylalkylammonium passivation enables perovskite light emitting diodes with record high-radiance operational lifetime: the chain length matters
Perovskite light emitting diodes suffer from poor operational stability, exhibiting a rapid
decay of external quantum efficiency within minutes to hours after turn-on. To address this …
decay of external quantum efficiency within minutes to hours after turn-on. To address this …
[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 …
Thermal instability originating from the interface between organic–inorganic hybrid perovskites and oxide electron transport layers
J Song, H Liu, W Pu, Y Lu, Z Si, Z Zhang… - Energy & …, 2022 - pubs.rsc.org
The thermal instability of organic–inorganic halide perovskite solar cells (PSCs) is one of the
most important factors restraining their commercialization. It has recently been reported that …
most important factors restraining their commercialization. It has recently been reported that …
Lithium orbital hybridization chemistry to stimulate oxygen redox with reversible phase evolution in sodium-layered oxide cathodes
Searching for high energy-density electrode materials for sodium ion batteries has revealed
Na-deficient intercalation compounds with lattice oxygen redox as promising high-capacity …
Na-deficient intercalation compounds with lattice oxygen redox as promising high-capacity …
Fast and accurate machine learning strategy for calculating partial atomic charges in metal–organic frameworks
S Kancharlapalli, A Gopalan… - Journal of Chemical …, 2021 - ACS Publications
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 …