Electrocatalysis in alkaline media and alkaline membrane-based energy technologies
Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
From DFT to machine learning: recent approaches to materials science–a review
Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …
and complexity of generated data. This massive amount of raw data needs to be stored and …
An autonomous laboratory for the accelerated synthesis of novel materials
To close the gap between the rates of computational screening and experimental realization
of novel materials,, we introduce the A-Lab, an autonomous laboratory for the solid-state …
of novel materials,, we introduce the A-Lab, an autonomous laboratory for the solid-state …
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
The recently proposed rSCAN functional [J. Chem. Phys. 2019 150, 161101] is a regularized
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
Phase diagram of a deep potential water model
Using the Deep Potential methodology, we construct a model that reproduces accurately the
potential energy surface of the SCAN approximation of density functional theory for water …
potential energy surface of the SCAN approximation of density functional theory for water …
A 2D porous zinc-organic framework platform for loading of 5-fluorouracil
L Qin, F Liang, Y Li, J Wu, S Guan, M Wu, S Xie, M Luo… - Inorganics, 2022 - mdpi.com
A hydrostable 2D Zn-based MOF,{[Zn (5-PIA)(imbm)]· 2H2O} n (1)(5-H2PIA= 5-propoxy-
isophthalic acid, imbm= 1, 4-di (1H-imidazol-1-yl) benzene), was synthesized and …
isophthalic acid, imbm= 1, 4-di (1H-imidazol-1-yl) benzene), was synthesized and …
Simulating crystal structure, acidity, proton distribution, and IR spectra of acid zeolite HSAPO-34: a high accuracy study
X Chen, T Yu - Molecules, 2023 - mdpi.com
It is a challenge to characterize the acid properties of microporous materials in either
experiments or theory. This study presents the crystal structure, acid site, acid strength …
experiments or theory. This study presents the crystal structure, acid site, acid strength …
In situ formed partially disordered phases as earth-abundant Mn-rich cathode materials
Earth-abundant cathode materials are urgently needed to enable scaling of the Li-ion
industry to multiply terawatt hours of annual production, necessitating reconsideration of …
industry to multiply terawatt hours of annual production, necessitating reconsideration of …
Expanding frontiers in materials chemistry and physics with multiple anions
During the last century, inorganic oxide compounds laid foundations for materials synthesis,
characterization, and technology translation by adding new functions into devices previously …
characterization, and technology translation by adding new functions into devices previously …
Factors governing oxygen vacancy formation in oxide perovskites
The control of oxygen vacancy (VO) formation is critical to advancing multiple metal-oxide-
perovskite-based technologies. We report the construction of a compact linear model for the …
perovskite-based technologies. We report the construction of a compact linear model for the …