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Polymeric carbon nitride-based photocatalysts for photoreforming of biomass derivatives
Photoreforming of biomass to value-added chemicals and fuels is a chemical approach to
extract photosynthetically-trapped energy in complex biomolecules which otherwise …
extract photosynthetically-trapped energy in complex biomolecules which otherwise …
Preparation of cobalt nanoparticles
The development of modern chemistry is currently proceeding in several priority areas
including investigations focused on the synthesis, stabilisation, and application of transition …
including investigations focused on the synthesis, stabilisation, and application of transition …
Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis
Ab initio molecular dynamics simulations combined with enhanced sampling techniques are
becoming widespread methods to investigate chemical phenomena in catalytic systems …
becoming widespread methods to investigate chemical phenomena in catalytic systems …
Machine Learning Molecular Dynamics Shows Anomalous Entropic Effect on Catalysis through Surface Pre‐melting of Nanoclusters
Due to the superior catalytic activity and efficient utilization of noble metals, nanocatalysts
are extensively used in the modern industrial production of chemicals. The surface …
are extensively used in the modern industrial production of chemicals. The surface …
Effect of collective dynamics and anharmonicity on entropy in heterogenous catalysis: Building the case for advanced molecular simulations
We present a perspective on the computational determination of entropy and its effects and
consequences on heterogeneous catalysis. Special attention is paid to the role of …
consequences on heterogeneous catalysis. Special attention is paid to the role of …
Selective superoxide radical generation for glucose photoreforming into arabinose
Biomass photorefinery to produce fuels and valuable chemicals is a promising approach to
alleviating the energy crisis and achieving carbon neutrality. However, precisely modulating …
alleviating the energy crisis and achieving carbon neutrality. However, precisely modulating …
Atomistic origin of the complex morphological evolution of aluminum nanoparticles during oxidation: a chain-like oxide nucleation and growth mechanism
Metal nanoparticles usually show different oxidation dynamics from bulk metals, which
results in various oxide nanostructures because of their size-related surface effects. In this …
results in various oxide nanostructures because of their size-related surface effects. In this …
[HTML][HTML] Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review
The urgent requirement of minimising the worldwide cost of corrosion, accompanied by the
increasingly pivotal role of advanced oxide materials, highlights the importance of …
increasingly pivotal role of advanced oxide materials, highlights the importance of …
Low-temperature sinterability of graphene-Cu nanoparticles: molecular dynamics simulations and experimental verification
As three-dimensional integration technology evolves, the integration density and operating
speed of circuits continue to increase, raising the demands for interconnect reliability. It is …
speed of circuits continue to increase, raising the demands for interconnect reliability. It is …
Atomic fast dynamic motion on the Cu nanoparticle's surface before melting: A molecular dynamics study
The Cu nanoparticle solder owns a broad potential application prospect for the ultra-fine
pitch interconnection. It is reported that the Cu nanoparticles can be sintered at about 500 …
pitch interconnection. It is reported that the Cu nanoparticles can be sintered at about 500 …