chem high-performance computing cluster chem-hpc (SusTech GmbH)
90
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SusTech GmbH
chem high-performance computing cluster chem-hpc
Chem High Performance Computing Cluster Chem Hpc, supplied by SusTech GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/chem+high-performance+computing+cluster+chem-hpc/chem+high+performance+computing+cluster+chem+hpc/10__1021_slash_acscatal__3c03148-145-26-23
Average 90 stars, based on 1 article reviews
Chem High Performance Computing Cluster Chem Hpc, supplied by SusTech GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/chem+high-performance+computing+cluster+chem-hpc/chem+high+performance+computing+cluster+chem+hpc/10__1021_slash_acscatal__3c03148-145-26-23
Average 90 stars, based on 1 article reviews
chem high-performance computing cluster chem-hpc - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: Fast Transformation of CO<sub>2</sub> into CO Via a Hydrogen Bond Network on the Cu Electrocatalysts Article Snippet: In the present study, we have performed ab initio molecular dynamics (AIMD) simulations combined with an explicit solvent model to probe the mechanism of CO2 electroreduction to CO on a copper catalyst.. In the presence of an explicit water environment, we have identified an anisotropic adsorption of CO2 at the copper−water interface where one C−O bond penetrates to the solvent and the other one is parallel to the surface.. This type of titled configuration suggests a competitive interaction between the copper catalyst and the solvent toward CO2 adsorption, therefore leading to the activation of CO2. Article Title: Potential-Dependent Free Energy Relationship in Interpreting the Electrochemical Performance of CO<sub>2</sub> Reduction on Single Atom Catalysts Article Snippet: Acquiring the fundamental understanding of electrochemical processes occurring at the complex electrode− liquid interface is a grand challenge in catalysis.. Herein, to gain theoretical insights into the experimentally observed potentialdependent activity and selectivity for the CO2 reduction reaction (CO2RR) on the popular single-iron-atom catalyst, we performed ab initio molecular dynamics (AIMD) simulation, constrained MD sampling, and thermodynamic integration to acquire the free energy profiles for the proton and electron transfer processes of CO2 at different potentials.. We have demonstrated that the adsorption of CO2 is significantly coupled with the electron transfer from the substrate while the further protonation does not show distinct charge variation. Article Title: Mechanistic exploration of furfural hydrogenation on copper surface in aqueous phase by DFT and AIMD simulations Article Snippet: The catalytic hydrogenation of biomass-derived compounds in the aqueous phase is crucial to upgrading renewable biochemicals and biofuels.. Herein, by combining density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations, we have explored the selective hydrogenation mechanism of furfural on the copper surface with a fully explicit solvation model.. The presence of water solvent could significantly affect the reaction mechanism, in adjunct with the charge interactions between the reaction intermediates and the Cu surface. Article Title: Fully Exposed Iridium Clusters Enable Efficient Hydrogenation of N-Heteroarenes Article Snippet: Fully exposed cluster catalysts (FECCs) can not only provide the catalytic sites with multiple metal atoms as in nanoparticles (NPs) but also maintain a full atomic utilization efficiency as in single-atom catalysts (SACs), making them a bridge linking metal SACs and NPs.. Due to these particular characteristics, FECCs have been widely studied and have exhibited enhanced catalytic performance in dehydrogenation and oxidation reactions.. However, their application in hydrogenation was rarely reported, and the reaction mechanism has yet to be understood. |