Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
Continuous-flow electrosynthesis of ammonia by nitrogen reduction and hydrogen oxidation
Ammonia is a critical component in fertilizers, pharmaceuticals, and fine chemicals and is an
ideal, carbon-free fuel. Recently, lithium-mediated nitrogen reduction has proven to be a …
ideal, carbon-free fuel. Recently, lithium-mediated nitrogen reduction has proven to be a …
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 …
Calcium-mediated nitrogen reduction for electrochemical ammonia synthesis
Ammonia (NH3) is a key commodity chemical for the agricultural, textile and pharmaceutical
industries, but its production via the Haber–Bosch process is carbon-intensive and …
industries, but its production via the Haber–Bosch process is carbon-intensive and …
Electrosynthesis of ammonia with high selectivity and high rates via engineering of the solid-electrolyte interphase
Ammonia is a large-scale commodity essential to fertilizer production, but the Haber-Bosch
process leads to massive emissions of carbon dioxide. Electrochemical ammonia synthesis …
process leads to massive emissions of carbon dioxide. Electrochemical ammonia synthesis …
Linear paired electrochemical valorization of glycerol enabled by the electro-Fenton process using a stable NiSe2 cathode
Electrochemical valorization of surplus biomass-derived feedstocks, such as glycerol, into
high-value chemicals offers a sustainable route for utilization of biomass resources and …
high-value chemicals offers a sustainable route for utilization of biomass resources and …
P-block single-metal-site tin/nitrogen-doped carbon fuel cell cathode catalyst for oxygen reduction reaction
This contribution reports the discovery and analysis of ap-block Sn-based catalyst for the
electroreduction of molecular oxygen in acidic conditions at fuel cell cathodes; the catalyst is …
electroreduction of molecular oxygen in acidic conditions at fuel cell cathodes; the catalyst is …
Quantum chemical accuracy from density functional approximations via machine learning
M Bogojeski, L Vogt-Maranto, ME Tuckerman… - Nature …, 2020 - nature.com
Kohn-Sham density functional theory (DFT) is a standard tool in most branches of chemistry,
but accuracies for many molecules are limited to 2-3 kcal⋅ mol− 1 with presently-available …
but accuracies for many molecules are limited to 2-3 kcal⋅ mol− 1 with presently-available …
Tracking the formation, fate and consequence for catalytic activity of Pt single sites on CeO2
Platinum single sites are highly attractive due to their high atom economy and can be
generated on CeO2 by an oxidative high-temperature treatment. However, their location and …
generated on CeO2 by an oxidative high-temperature treatment. However, their location and …