Identification of catalytic sites for oxygen reduction in iron-and nitrogen-doped graphene materials
While platinum has hitherto been the element of choice for catalysing oxygen
electroreduction in acidic polymer fuel cells, tremendous progress has been reported for …
electroreduction in acidic polymer fuel cells, tremendous progress has been reported for …
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …
computers to understand and solve complex chemical problems. As the hardware and …
Identification of catalytic sites in cobalt-nitrogen-carbon materials for the oxygen reduction reaction
Single-atom catalysts with full utilization of metal centers can bridge the gap between
molecular and solid-state catalysis. Metal-nitrogen-carbon materials prepared via pyrolysis …
molecular and solid-state catalysis. Metal-nitrogen-carbon materials prepared via pyrolysis …
Understanding Active Sites in Pyrolyzed Fe–N–C Catalysts for Fuel Cell Cathodes by Bridging Density Functional Theory Calculations and 57Fe Mössbauer …
Pyrolyzed Fe–N–C materials are promising platinum-group-metal-free catalysts for proton-
exchange membrane fuel cell cathodes. However, the detailed structure, oxidation, and spin …
exchange membrane fuel cell cathodes. However, the detailed structure, oxidation, and spin …
NWChem: Recent and Ongoing Developments
This paper summarizes developments in the NWChem computational chemistry suite since
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …
Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions
K Kříž, J Řezáč - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
The SH250× 10 dataset presented here extends the Non-Covalent Interactions Atlas
database (https://www. nciatlas. org) to complexes bound by σ-hole interactions–halogen …
database (https://www. nciatlas. org) to complexes bound by σ-hole interactions–halogen …
Structure of alginate gels: interaction of diuronate units with divalent cations from density functional calculations
P Agulhon, V Markova, M Robitzer, F Quignard… - …, 2012 - ACS Publications
The complexation of (1→ 4) linked α-l-guluronate (G) and β-d-mannuronate (M)
disaccharides with Mg2+, Ca2+, Sr2+, Mn2+, Co2+, Cu2+, and Zn2+ cations have been …
disaccharides with Mg2+, Ca2+, Sr2+, Mn2+, Co2+, Cu2+, and Zn2+ cations have been …
Experimental and theoretical studies of hexylmeythylimidazolium tetrafluoroborate ionic liquid as cathodic corrosion inhibitor for mild steel
Ionic liquids (ILs) are principally investigated for their utilization and applications in
electrochemistry and their prospective approach to corrosion prevention has attracted a lot …
electrochemistry and their prospective approach to corrosion prevention has attracted a lot …
How strain affects the reactivity of surface metal oxide catalysts
Highly dispersed molybdenum oxide supported on mesoporous silica SBA‐15 has been
prepared by anion exchange resulting in a series of catalysts with changing Mo densities …
prepared by anion exchange resulting in a series of catalysts with changing Mo densities …
On the existence of designer magnetic superatoms
The quantum states in small, compact metal clusters are bunched into electronic shells with
electronic orbitals resembling those in atoms, enabling classification of stable clusters as …
electronic orbitals resembling those in atoms, enabling classification of stable clusters as …