Related papers: Structural flexibility dictates reactivity of sing…
Unraveling a descriptor that is correlated with catalytic reactivity is essential for fast screening for the optimal catalysts for a given catalytic reaction. Herein, we propose bond-derived orbitalwise coordination number…
Single particle localization of an ultra-cold atom is studied in one dimension when the atom is confined by an optical lattice and by the incommensurate potential of a high-finesse optical cavity. In the strong coupling regime the atom is a…
Using the state-of-art dynamical mean-field theory combined with density functional theory method, we have performed systematic study on the temperature and pressure dependent electronic structure of ferromagnetic quantum critical material…
We report canonical and grand-canonical lattice Monte Carlo simulations of the self-assembly of addressable structures comprising hundreds of distinct component types. The nucleation behaviour, in the form of free-energy barriers to…
Molecule-electrode contact atomic structures are a critical factor that characterizes molecular devices, but their precise understanding and control still remain elusive. Based on combined first-principles calculations and single-molecule…
The magnetic and structural properties of single crystal Fe$_{1-x}$Co$_x$V$_2$O$_{4}$ samples have been investigated by performing specific heat, susceptibility, neutron diffraction, and X-ray diffraction measurements. As the orbital-active…
Using far-infrared spectroscopy, we investigate the excitations of self-organized InAs quantum dots as a function of the electron number per dot, 1<n<6, which is monitored in situ by capacitance spectroscopy. Whereas the well-known two-mode…
Fe$_5$GeTe$_2$ (n = 3, 4, 5) have recently attracted increasing attention due to their two-dimensional van der Waals characteristic and high temperature ferromagnetism, which make promises for spintronic devices. The Fe(1) split site is one…
The cytoplasm is a heterogeneous mixture containing many types of proteins that self-assemble into a wide variety of complexes. The accuracy and speed of cytoplasmic self-assembly is astonishing because it involves the correct…
$Fe_3O_4$ is a mixed-valence strongly correlated transition metal oxide which displays the intriguing metal to insulator Verwey transition. Here we investigate the electronic and magnetic structure of $Fe_3O_4$ by a unique combination of…
An external electric field (EEF) can impact a broad range of catalytic processes beyond redox systems. Computational design of catalysts under EEFs targeting specific operation conditions essentially requires accurate predictions of the…
Direct real time studies of reacting individual atoms in technologically important gold and platinum nanocatalysts in controlled reducing and oxidising gas environments and operating temperatures using novel environmental scanning…
(Photo)electrocatalysts capture sunlight and use it to drive chemical reactions such as water splitting to produce H2. A major factor limiting photocatalyst development is their large heterogeneity which spatially modulates reactivity and…
We perform a detailed study of the electronic structure of Fe$_{1-x}$O at moderate values of $x$. Our results evidence that the Fe vacancies introduce significant local modifications of the structural, electronic and magnetic features, that…
It has been well established that nitrogen coordinated transition metal, TM-N$_{4}$-C (TM$=$Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results…
This tutorial article presents a "bottom-up" view of electrical resistance starting from something really small, like a molecule, and then discussing the issues that arises as we move to bigger conductors. Remarkably, no serious quantum…
Understanding the fundamental mechanisms of single-atom catalysis (SAC) is important to design systems with improved performance and stability. This is problematic, however, because single-atom active sites are extremely difficult to…
The differences in the behavior of Re (n-type) and Au (p-type) dopant atoms in single-layered MoS2 were investigated by in situ scanning transmission electron microscopy. Re atoms tend to occupy Mo sites, while Au atoms exist as adatoms and…
Electronic and magnetic structures of iron selenide compounds Ce2O2FeSe2 (2212\ast) and BaFe2Se3(123\ast) are studied by the first-principles calculations. We find that while all these compounds are composed of one-dimensional (1D) Fe chain…
A theoretical study is carried out in the homometallic mixed valent ludwigite Co3O2BO3 using a modified tight binding methodology. The study focuses on the electronic properties of bulk, 1D and molecular units to describe differences…