First-principles phonon calculations with phonopy and phono3py
A Togo - Journal of the Physical Society of Japan, 2023 - journals.jps.jp
Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …
better predicted using first-principles phonon calculations by virtue of the progress of the …
CRYSTAL23: A program for computational solid state physics and chemistry
The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …
realm of molecular quantum chemistry to the realm of solid state physics for many years …
[HTML][HTML] Mesoporous multimetallic nanospheres with exposed highly entropic alloy sites
Multimetallic alloys (MMAs) with various compositions enrich the materials library with
increasing diversity and have received much attention in catalysis applications. However …
increasing diversity and have received much attention in catalysis applications. However …
Integration of Alloy Segregation and Surface Co O Hybridization in Carbon‐Encapsulated CoNiPt Alloy Catalyst for Superior Alkaline Hydrogen Evolution
Constructing an efficient alkaline hydrogen evolution reaction (HER) catalyst with low
platinum (Pt) consumption is crucial for the cost reduction of energy devices, such as …
platinum (Pt) consumption is crucial for the cost reduction of energy devices, such as …
RETRACTED ARTICLE: Evidence of near-ambient superconductivity in a N-doped lutetium hydride
N Dasenbrock-Gammon, E Snider, R McBride… - Nature, 2023 - nature.com
The absence of electrical resistance exhibited by superconducting materials would have
enormous potential for applications if it existed at ambient temperature and pressure …
enormous potential for applications if it existed at ambient temperature and pressure …
[HTML][HTML] Breaking adsorption-energy scaling limitations of electrocatalytic nitrate reduction on intermetallic CuPd nanocubes by machine-learned insights
The electrochemical nitrate reduction reaction (NO3RR) to ammonia is an essential step
toward restoring the globally disrupted nitrogen cycle. In search of highly efficient …
toward restoring the globally disrupted nitrogen cycle. In search of highly efficient …
[HTML][HTML] Realizing long-cycling all-solid-state Li-In||TiS2 batteries using Li6+xMxAs1-xS5I (M=Si, Sn) sulfide solid electrolytes
Inorganic sulfide solid-state electrolytes, especially Li6PS5X (X= Cl, Br, I), are considered
viable materials for developing all-solid-state batteries because of their high ionic …
viable materials for developing all-solid-state batteries because of their high ionic …
[HTML][HTML] Electrode potential influences the reversibility of lithium-metal anodes
S Ko, T Obukata, T Shimada, N Takenaka… - Nature Energy, 2022 - nature.com
Lithium-metal batteries are a promising technology to address the emerging demand for
high-energy-density storage systems. However, their cycling encounters a low Coulombic …
high-energy-density storage systems. However, their cycling encounters a low Coulombic …
[HTML][HTML] Electrochemical ammonia synthesis via nitrate reduction on Fe single atom catalyst
Electrochemically converting nitrate, a widespread water pollutant, back to valuable
ammonia is a green and delocalized route for ammonia synthesis, and can be an appealing …
ammonia is a green and delocalized route for ammonia synthesis, and can be an appealing …
[HTML][HTML] Fine pore engineering in a series of isoreticular metal-organic frameworks for efficient C2H2/CO2 separation
J Wang, Y Zhang, Y Su, X Liu, P Zhang, RB Lin… - Nature …, 2022 - nature.com
The separation of C2H2/CO2 is not only industrially important for acetylene purification but
also scientifically challenging owing to their high similarities in physical properties and …
also scientifically challenging owing to their high similarities in physical properties and …