Guidelines to achieving high selectivity for the hydrogenation of α, β-unsaturated aldehydes with bimetallic and dilute alloy catalysts: a review
Selective hydrogenation of α, β-unsaturated aldehydes to unsaturated alcohols is a
challenging class of reactions, yielding valuable intermediates for the production of …
challenging class of reactions, yielding valuable intermediates for the production of …
First-principles prediction of spin-polarized multiple Dirac rings in manganese fluoride
Spin-polarized materials with Dirac features have sparked great scientific interest due to
their potential applications in spintronics. But such a type of structure is very rare and none …
their potential applications in spintronics. But such a type of structure is very rare and none …
Role of spin in the calculation of Hubbard and Hund's parameters from first principles
The density functional theory (DFT)+ U method is a pragmatic and effective approach for
calculating the ground-state properties of strongly correlated systems, and linear-response …
calculating the ground-state properties of strongly correlated systems, and linear-response …
Reconciling the theoretical and experimental electronic structure of
S Berman, A Zhussupbekova, JE Boschker… - Physical Review B, 2023 - APS
Metal-insulator transition materials such as NbO 2 have generated much excitement in
recent years for their potential applications in computing and sensing. NbO 2 has generated …
recent years for their potential applications in computing and sensing. NbO 2 has generated …
Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
Magnetostriction results from the coupling between magnetic and elastic degrees of
freedom. Though it is associated with a relatively small energy, we show that it plays an …
freedom. Though it is associated with a relatively small energy, we show that it plays an …
Barriers to predictive high-throughput screening for spin-crossover
Current spin-crossover (SCO) energy calculations depend on nearly artisanal skill in picking
quantum mechanical approximations and computational methods. That is incompatible with …
quantum mechanical approximations and computational methods. That is incompatible with …
Antiferromagnetism-induced spin splitting in systems described by magnetic layer groups
In this paper, we report the classification of all the 528 magnetic layer groups into seven spin
splitting prototypes, in analogy to the similar classification previously reported for the 1651 …
splitting prototypes, in analogy to the similar classification previously reported for the 1651 …
Importance of intersite Hubbard interactions in : A first-principles study
We present a first-principles investigation of the structural, electronic, and magnetic
properties of pyrolusite (β-Mn O 2) using conventional and extended Hubbard-corrected …
properties of pyrolusite (β-Mn O 2) using conventional and extended Hubbard-corrected …
Engineering Au/MnO 2 hierarchical nanoarchitectures for ethanol electrochemical valorization
The design of eco-friendly electrocatalysts for ethanol valorization is an open challenge
towards sustainable hydrogen production. Herein we present an original fabrication route to …
towards sustainable hydrogen production. Herein we present an original fabrication route to …
Sensing Nitrogen Mustard Gas Simulant at the ppb Scale via Selective Dual-Site Activation at Au/Mn3O4 Interfaces
The efficient detection of chemical warfare agents (CWAs), putting at stake human life and
global safety, is of paramount importance in the development of reliable sensing devices for …
global safety, is of paramount importance in the development of reliable sensing devices for …