Related papers: Design and control of dynamical quantum processes …
Although significant insights have been obtained into chemical and physical properties that govern to the performance of catalysts in traditional thermal processes, the work on electro-, photo-, or plasma-catalytic approaches has been…
Hydroxylation of the rutile TiO$_2$ (110) surface has attracted much attention as the excess unpaired electrons introduced by hydroxyls play a critical role in surface chemistry and photocatalysis process of this material. In this work,…
Hydrogen molecules (H2) come in two forms in the interstellar medium, ortho- and para-hydrogen, corresponding to the two different spin configurations of the two hydrogen atoms. The relative abundances of the two flavours in the…
When hydrogen molecules collide with a surface, they can either scatter away from the surface or stick to the surface through a dissociation reaction which leaves two H atoms adsorbed on the surface. The relative probabilities of these two…
Rates of conversions of molecular internal energy to and from kinetic energy by means of molecular collision allows to compute collisional line shapes and transport properties of gases. Knowledge of ro-vibrational quenching rates is…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…
Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction…
Aims. Interstellar dust grains, because of their catalytic properties, are crucial to the formation of H2, the most abundant molecule in the Universe. The formation of molecular hydrogen strongly depends on the ability of H atoms to stick…
This work describes experiments on thermal dynamics of pure H2O excited by hydrodynamic cavitation, which has been reported to facilitate the spin conversion of para- and ortho-isomers at water interfaces. Previous measurements by NMR and…
In the conversion toward a clear and sustainable energy system, the flexibility of power-to-hydrogen (P2H) production enables the admittance of volatile renewable energies on a utility scale and provides the connected electrical power…
We propose a theoretical description of possible orientational glass transition in solid molecular para-hydrogen and ortho-deuterium under pressure supposing that they are mixtures of J=0 and J=2 states of molecules. The theory uses the…
We report in this review recent fully-quantum time-independent calculations of cross sections and rate constants for the gas phase ortho-to-para conversion of H$_2$ by H and H$^+$. Such processes are of crucial interest and importance in…
In this theoretical work, we propose an all-optical method for fast, precise manipulation of two-dimensional multilayers by transferring orbital angular momentum from phase-structured light (e.g. vortex beams) to a 2D material flake. We…
We show that the formation of the wetting layer and the experimentally observed continuous shift of the H2O-OH balance towards molecular water at increasing coverage on a TiO2(110) surface can be rationalized on a molecular level. The…
In this letter, an accelerated quadratic programming (QP) algorithm is proposed based on the proximal gradient method. The algorithm can achieve convergence rate $O(1/p^{\alpha})$, where $p$ is the iteration number and $\alpha$ is the given…
In this paper we consider the question of whether it is possible to apply a gradient averaging strategy to improve on the sublinear convergence rates without any increase in storage. Our analysis reveals that a positive answer requires an…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
A quantum fluid dynamic control formulation is presented for optimally manipulating atomic and molecular systems. In quantum fluid dynamic the control quantum system is expressed in terms of the probability density and the quantum current.…
The hydrogen oxidation reaction (HOR) and hydrogen evolution reaction (HER) play an important role in hydrogen based energy conversion. Recently, the frustrating performance in alkaline media raised debates on the relevant mechanism,…
We compute the rotational quenching rates of the first 81 rotational levels of ortho- and para-H2CO in collision with ortho- and para-H2, for a temperature range of 10-300 K. We make use of the quantum close-coupling and coupled-states…