Electrocatalysis in alkaline media and alkaline membrane-based energy technologies
Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
Metal-catalysed C–H bond activation and borylation
Transition metal-catalysed direct borylation of hydrocarbons via C–H bond activation has
received a remarkable level of attention as a popular reaction in the synthesis of …
received a remarkable level of attention as a popular reaction in the synthesis of …
[HTML][HTML] WIEN2k: An APW+ lo program for calculating the properties of solids
The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
Computational methods in heterogeneous catalysis
The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …
holds immense promise for the fundamentals-based bottom-up design of novel …
Use and applications of metal-organic frameworks (MOF) in dye adsorption
Dyed wastewater has a serious impact on living organisms. It must be treated to a certain
level before being released into the environment. Dyed wastewater is non-biodegradable …
level before being released into the environment. Dyed wastewater is non-biodegradable …
Oxide–and silicate–water interfaces and their roles in technology and the environment
Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …
activities such as agriculture, water purification, energy production and storage …
A generally applicable atomic-charge dependent London dispersion correction
The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
Operando visualization of the hydrogen evolution reaction with atomic-scale precision at different metal–graphene interfaces
The development of catalysts for the hydrogen evolution reaction is pivotal for the hydrogen
economy. Thin iron films covered with monolayer graphene exhibit outstanding catalytic …
economy. Thin iron films covered with monolayer graphene exhibit outstanding catalytic …
Electronic-structure methods for twisted moiré layers
When single layers of 2D materials are stacked on top of one another with a small twist in
orientation, the resulting structure often involves incommensurate moiré patterns. In these …
orientation, the resulting structure often involves incommensurate moiré patterns. In these …
Improving the accuracy of atomistic simulations of the electrochemical interface
Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …
requiring quantum mechanical description of electrons, phase space sampling of liquid …