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There is current interest in developing photoactive materials that deform on illumination and can thus be used for photomechanical actuation. This is attractive since it can be affected at a distance, different frequencies can be used to…
Materials acceleration platforms (MAPs) combine automation and artificial intelligence to accelerate the discovery of molecules and materials. They have potential to play a role in addressing complex societal problems such as climate…
Understanding the degradation mechanisms of aliphatic polymers by thermal oxidation and radio-oxidation is very important in order to assess their lifetime in a variety of industrial applications. We focus here on polyethylene as a…
Reliable and precise etching of silicon nanostructures with ultra-high aspect ratios is required in many fields. Metal assisted chemical etching (MacEtch) in vapor is a plasma-free etching method that attracts considerable attention owing…
We have performed first-principles calculations of thick slabs of Ti-doped sodium alanate (NaAlH_4), which allows to study the system energetics as the dopant progresses from the surface to the bulk. Our calculations predict that Ti stays…
At photoelectrosynthetic interfaces, an electrochemical reaction is driven by excited charge-carriers from a semiconducting photoabsorber. Structure and composition of this interface determine both the electronic and electrochemical…
We introduce the reactive synthesis competition (SYNTCOMP), a long-term effort intended to stimulate and guide advances in the design and application of synthesis procedures for reactive systems. The first iteration of SYNTCOMP is based on…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
This paper is the second in a two-part exposition on {\it surface-directed spinodal decomposition} (SDSD), i.e., the interplay of kinetics of wetting and phase separation at a surface which is wetted by one of the components of a binary…
The self-assembly of molecules at surfaces can be caused by a range of physical mechanisms. Assembly can be driven by intermolecular forces, or molecule-surface forces, or both; it can result in structures that are in equilibrium or that…
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to…
The kinetics of ordering and concurrent ordering and clustering is analyzed with an equation of motion initially developed to account for dissipative processes in quantum systems. A simplified energy eigenstructure, or…
Four-point measurements using a multi-tip scanning tunneling microscope (STM) are carried out in order to determine surface and step conductivities on Si(111) surfaces. In a first step, distance-dependent four-point measurements in the…
Chalcogen-hyperdoped silicon shows potential applications in silicon-based infrared photodetectors and intermediate band solar cells. Due to the low solid solubility limits of chalcogen elements in silicon, these materials were previously…
Self-assembly is traditionally described as the process through which an initially disordered system relaxes towards an equilibrium ordered phase only driven by local interactions between its building blocks. However, This definition is too…
Patches of catalyst imprinted on supporting walls induce motion of the fluid around them once they are supplied with the chemical species (``fuel'') that are converted by the catalytic chemical reaction. While the functioning of such…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
The fabrication of synthetic self-propelled particles and the experimental investigations of their dynamics have stimulated interest in self-generated phoretic effects that propel nano- and micron-scale objects. Theoretical modeling of…
Photocatalytic water splitting offers a viable and sustainable method for hydrogen production. MXenes, a class of 2D transition-metal carbides/nitrides, have emerged as potential photocatalysts and co-catalysts due to their tunable…
Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…