Related papers: Design and control of dynamical quantum processes …
We consider Online Convex Optimization (OCO) in the setting where the costs are $m$-strongly convex and the online learner pays a switching cost for changing decisions between rounds. We show that the recently proposed Online Balanced…
Formaldehyde (H$_2$CO) is an important precursor to organics like methanol (CH$_3$OH). It is important to understand the conditions that produce H$_2$CO and prebiotic molecules during star and planet formation. H$_2$CO possesses both…
Water, H$_2$O, is one of the fundamental molecules in chemistry, biology and astrophysics. It exists as two distinct nuclear-spin isomers, para- and ortho-water, which do not interconvert in isolated molecules. The experimental challenges…
First-principles calculations based on density functional theory and the pseudo\-potential method have been used to investigate the influence of gradient corrections to the standard LDA technique on the equilibrium structure and energetics…
The bottom-up synthesis of carbon based nanomaterials directly on semiconductor surfaces allows to decouple their electronic and magnetic properties from the substrates. However, the lack of reactivity on these non-metallic surfaces hinders…
State-selected total cross sections and thermal rate coefficients are computed for the HD + $ortho$-/$para$-H$_2$ rotational energy transfer collision at low temperatures: 2 K $\lesssim$ T $\lesssim$ 300 K. A modified H$_2$-H$_2$ potential…
We present a mechanism for efficiency increase in quantum heat engines containing internal energy levels that do not couple to the external work sink. The gain is achieved by using these levels to channel heat in a direction opposite to the…
MoS2 are facile, stable, non-toxic, affordable materials with reasonable price, and have exhibit its superior potential in catalysis, sensing, opt electrochemical, environmental relate application1, etc. Modification of MoS2 materials has…
Excessive CO2 emission from fossil fuel usage has resulted in global warming and environmental crises. To solve this problem, the photocatalytic conversion of CO2 to CO or useful components is a new strategy that has received significant…
Shear thickening, an increase of viscosity with shear rate, is a ubiquitous phenomena in suspended materials that has implications for broad technological applications. Controlling this thickening behavior remains a major challenge and has…
A new database of collisional rate coefficients for transitions between the rotational states of H$_2$O collided with H$_2$ background gas is developed. The goal is to expand over the other existing databases in terms of the rotational…
Continuous-time, random-walk Monte Carlo simulations of H2 formation on grains have been performed for surfaces that are stochastically heated by photons. We have assumed diffuse cloud conditions and used a variety of grains of varying…
Topological materials host robust surface states, which could form the basis for future electronic devices. As such states have spins that are locked to the momentum, they are of particular interest for spintronic applications.…
The study of the non-linear response of matter to high electric fields has recently encompassed harmonic generation in solids at near-infrared (NIR) driving wavelengths. Interest has been driven by the prospect of ultrafast signal…
Rotation of MO6 (M = transition metal) octahedra is a key determinant of the physical properties of perovskite materials. Therefore, tuning physical properties, one of the most important goals in condensed matter research, may be…
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…
Sintering is a widespread manufacturing process, accounting for a significant portion of global energy expenditure. However, controlling this process has been mostly a trial-and-error process, being costly in both time and money. The recent…
The rational design of hydrogen evolution reaction (HER) electrocatalysts which are competitive with platinum is an outstanding challenge to make power-to-gas technologies economically viable. Here, we introduce the delafossites PdCrO$_2$,…
We explore the effect of spatiotemporally varying substrate temperature profiles on the dynamics and resulting reaction rate enhancement for the catalytic oxidation of CO on Pt(110). The catalytic surface is "addressed" by a focused laser…
Understanding the mechanism and developing strategies toward efficient electrocatalysis at gas-liquidsolid interfaces are important yet challenging. In the past decades, researchers have devoted many efforts to improving catalyst activity…