相关论文: Atomistic catalyst polarization stemming hydrogen …
At high densities fluids of strongly dipolar spherical particles exhibit spontaneous long-ranged orientational order. Typically, due to demagnetization effects induced by the long range of the dipolar interactions, the magnetization…
This study investigates the structural, electronic, and catalytic properties of pristine and doped C$_4$N$_2$ nanosheets as potential electrocatalysts for the hydrogen evolution reaction. The pristine C$_{36}$N$_{18}$ nanosheets exhibit…
We analyze polarization effects in associative photoproduction of pseudoscalar ($\bar{D}$) charmed mesons in exclusive processes $\gamma+ N\to Y_c +\bar{D}$, $Y_c=\Lambda_c^+$, $\Sigma_c$. Circularly polarized photons induce nonzero…
We report on further investigation of nuclear hyperpolarization of helium-3 in magnetized plasma at a magnetic field of 3.66 T and at different experimental conditions in a dual cell of relatively large volume, compared to those reported in…
Achieving electrical conductance in amorphous non-doped polymers is a challenging task. Here, we show that vibrational strong coupling of the aromatic C-H(D) out-of-plane bending modes of polystyrene, deuterated polystyrene, and poly…
Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which…
The thousandfold increase in data-collection speed enabled by aberration-corrected optics allows us to overcome an electron microscopy paradox - how to obtain atomic-resolution chemical structure in individual nanoparticles, yet record a…
In conventional ferroelectric materials, polarization is an intrinsic property limited by bulk crystallographic structure and symmetry. Recently, it has been demonstrated that polar order can also be accessed using inherently non-polar van…
We investigate the formation of nano-sized hillocks on the (111) surface of CaF$_2$ single crystals by impact of slow highly charged ions. Atomic force microscopy reveals a surprisingly sharp and well-defined threshold of potential energy…
Intermolecular polarization interactions in water are determined using a minimal atomic multipole model constructed with distributed polarizabilities. Hydrogen bonding and other properties of water-water interactions are reproduced to fine…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…
Chemisorption process and catalytic activity of CO to CO2 conversion on PdXRu1-X (X : 0, 0.1, 0.3, 0.5, 0.7, 0.9 and 1) extended as a benchmark for further investigation of very complex nanoparticle (NP) structures have been checked into…
The imaging of active nanoparticles represents a milestone in decoding heterogeneous catalysts dynamics. We report the facet resolved, surface strain state of a single PtRh alloy nanoparticle on SrTiO3 determined by coherent x-ray…
Catalysis has entered everyday life through a number of technological processes relying on different catalytic systems. The increasing demand for such systems requires rationalization of the use of their expensive components, like noble…
Electrostatics plays a key role in biomolecular assembly. Oppositely charged biomolecules, for instance, can co-assembled into functional units, such as DNA and histone proteins into nucleosomes and actin-binding protein complexes into…
The electric polarization hysteresis loops and remanent polarization were revealed in multiferroics RMn$_2$O$_5$ with $R = Gd$ and $Bi$ at wide temperature interval from 5 K up to 330 K. Until recently, the long-range ferroelectric order…
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the dependence of their activity on operating conditions such as pH. A…
We characterize the dynamics of an electrolyte embedded in a varying-section channel under the action of a constant external electrostatic field. By means of molecular dynamics simulations we determine the stationary density, charge and…
Hydrogen addition and abstraction reactions play an important role as surface reactions in the buildup of complex organic molecules in the dense interstellar medium. Addition reactions allow unsaturated bonds to be fully hydrogenated, while…
Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…