Related papers: Structural flexibility dictates reactivity of sing…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
We have combined large-scale, $\Gamma$-point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing…
Natural interfaces in ferroic oxides have developed into versatile playgrounds for studying electronic correlation effects in 2D systems. The microscopic origin of the emergent local electronic properties is often debated, however, as…
Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium…
The explicit density (rho) dependence in the coupling coefficients of the non-relativistic nuclear energy-density functional (EDF) encodes effects of three-nucleon forces and dynamical correlations. The necessity for a coupling coefficient…
The theory of heavy ion single charge exchange reactions is reformulated. In momentum space the reaction amplitude factorizes into a product of projectile and target transition form factors, folded with the nucleon-nucleon isovector…
Electrochemical nitrate reduction reaction(NO3RR)offers a sustainable route for ambient ammonia synthesis. While metal-nitrogen-carbon (M-N-C) single-atom catalysts have emerged as promising candidates for NO3RR, the structure-activity…
A heterogeneous and dilute suspension of catalytically active colloids is studied as a non-equilibrium analogue of ionic systems, which has the remarkable feature of action-reaction symmetry breaking. Symmetrically coated colloids are found…
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help…
Understanding how local structural order governs electronic correlations is essential for revealing the microscopic mechanism underlying emergent behavior in two-dimensional magnets. In the layered van der Waals ferromagnet…
Adsorption energy distributions (AEDs) have emerged as a powerful and increasingly adopted descriptor for catalytic performance in high-entropy alloys and, more recently, in conventional metallic alloy nanocrystal catalysts. By accounting…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…
Here we report a strategy, by taking a prototypical model system for photocatalysis (viz. N-doped (TiO$_2$)$_n$ clusters), to accurately determine low energy metastable structures that can play a major role with enhanced catalytic…
The selective etching of carbon nanotubes has been widely explored as a post-synthetic route for enriching semiconducting species. As nanoelectronic applications increasingly demand pure semiconducting nanotubes for use in field-effect…
This work reports the synthesis, the physicochemical characterization and the electrochemical studies of new electrocatalysts (ECs) for the oxygen reduction reaction (ORR) that: (i) are based on a hierarchical graphene-based support; and…
A single-crystal sample of a DO3-ordered Fe3Si compound was studied by means of the 57Fe M\"ossbauer spectroscopy. Spectra have been recorded in a transmission geometry in the temperature range between 5 and 850 K. They have been analyzed…
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…
We study the free energy and dynamics of a closed elastic filament (a one-dimensional curve in two dimensions) whose local internal state is specified by curvature, stretch, and a scalar density field representing, for example, the…
It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional…