Related papers: Design and control of dynamical quantum processes …
We discuss the behavior of partially wetting liquids on a rotating cylinder using a model that takes into account the effects of gravity, viscosity, rotation, surface tension and wettability. Such a system can be considered as a prototype…
Recently, the solid-state frustrated Lewis pairs (FLPs) on the surface of CeO2 have been demonstrated to effectively catalyze the selective hydrogenation of unsaturated substrates, hence, the relationship between their intrinsic properties…
The desire to exert active optical control over matter is a unifying theme across multiple scientific disciplines, as exemplified by all-optical magnetic switching, light-induced metastable or exotic phases of solids and the coherent…
Suspensions of rodlike objects in a liquid are encountered in many areas of science and technology and the need to orientate them is extremely important to enhance or inhibit certain chemical reactions between them, other chemicals or with…
We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H_2/Pd(100) using an ab-initio potential energy surface. We focus on rotational effects in the steering mechanism,…
The shape-controlled synthesis of cuprous oxide (Cu$_2$O) photocatalysts with both low or high index crystal planes has received increasing attention due to their unique facet-dependent properties. Since they are cheap and earth abundant,…
This paper develops a feature-driven model for hybrid power plants, enabling them to exploit available contextual information such as historical forecasts of wind power, and make optimal wind power and hydrogen trading decisions in the…
In the 21st century, many technology fields have become reliant on advancements in process automation. We have seen dramatic growth in areas and industries that have successfully implemented a high level of automation. In drug discovery,…
We consider a finite-time quantum Otto cycle with single and two-spin-$1/2$ systems as its working medium. In order to mimic adiabatic dynamics at a finite-time, we employ a shortcut-to-adiabaticity technique and evaluate the performance of…
This article provides a review of recent developments in the field of 3d transition metal (TM) catalysts for different reactions including oxygen-based reactions such as Oxygen Reduction Reaction (ORR) and Oxygen Evolution Reaction (OER).…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
This work introduces the High-Order Hermite Optimization (HOHO) method, an open-loop discrete adjoint method for quantum optimal control. Our method is the first of its kind to efficiently compute exact (discrete) gradients when using…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
We investigate the effects of random pinning, where we freeze the relaxation degrees of freedom for a fraction of randomly selected particles, on the yielding transition under oscillatory shear through extensive computer simulations. Using…
The speed of quantum computation is investigated through the time evolution of the speed of the orthogonality. The external field components for classical treatment beside the detuning and the coupling parameters for quantum treatment play…
Water is a life-giving source, fundamental to human existence, yet, over a billion people lack access to clean drinking water. Present techniques for water treatment such as piped, treated water rely on time and resource intensive…
New calculations for rotational excitation of cyanoacetylene by collisions with hydrogen molecules are performed to include the lowest 38 rotational levels of HC3N and kinetic temperatures to 300 K. Calculations are based on the interaction…
The need for strategies able to accurately manipulate quantum dynamics is ubiquitous in quantum control and quantum information processing. We investigate two scenarios where randomized dynamical decoupling techniques become more…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
The catalytic reduction of $\mathrm{CO_{2}/CO}$ is an appealing approach for reducing greenhouse gas concentrations while also producing renewable energy. We used two-dimensional transitional metal carbides known as Mxenes as the most…