Related papers: Structural flexibility dictates reactivity of sing…
A central question is how the conformational changes of proteins affect their function and the inhibition of this function by drug molecules. Many enzymes change from an open to a closed conformation upon binding of substrate or inhibitor…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…
Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…
Few-layered potassium nickel and cobalt oxides show drastic differences in catalytic activity based on metal ion preorganization. Uniform compositions $[(\mathrm{CoO}_2/\mathrm{K})_6$ or $(\mathrm{NiO}_2/\mathrm{K})_6]$ show limited…
An atomic array coupled to a photonic crystal waveguide forms a strongly coupled quantum interface, exhibiting various intriguing collective features of quantum dynamics. Here we consider a homogeneous atomic array and theoretically…
In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correction for the dispersion forces, relatively to their ability to…
We study analytically kinetics of an elementary bimolecular reaction scheme of the Langmuir-Hinshelwood type taking place on a d-dimensional catalytic substrate. We propose a general approach which takes into account explicitly the…
The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hund's exchange $J$ between the $3d$ electrons on iron are included. For $U=0$,…
Superconducting iron chalcogenide FeSe has the simplest crystal structure among all the Fe-based superconductors. Unlike other iron pnictides, FeSe exhibits no long range magnetic order accompanying the tetragonal-to-orthorhombic structural…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
The catalytic properties of Pt2XSe3 (X = Hg, Zn) in hydrogen-electrode- (HER-) based catalysts have been investigated based on state-of-the-art ab initio simulations. Our results show that the late transition metal sites (Hg and Zn) exhibit…
We have studied the effect of dynamical correlations on the electronic structure of single Co adatoms on graphene monolayers with a recently developed novel method for nanoscopic materials that combines density functional calculations with…
Having access to the chemical environment at the atomic level of a dopant in a nanostructure is crucial for the understanding of its properties. We have performed atomically-resolved electron energy-loss spectroscopy to detect individual…
The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is complicated by the presence of point defects on the surface,…
We study the crystalline and electronic properties of the $\textrm{Fe}_{1-x}\textrm{Co}_x\textrm{Se}$ system ($x=0$, 0.25, 0.5, 0.75, and 1.0) using X-ray diffraction, X-ray spectroscopy and density functional theory. We show that the…
Electronic correlation is of fundamental importance to high temperature superconductivity. While the low energy electronic states in cuprates are dominantly affected by correlation effects across the phase diagram, observation of…
Cerium is a fascinating element exhibiting, with its different phases, long-range magnetic order and superconductivity in bulk form. The coupling of the 4f electron to sd conduction electrons and to the lattice is responsible for unique…
Scanning tunnelling microscopy and low energy electron diffraction show a dimerization-like reconstruction in the one-dimensional atomic chains on Bi(114) at low temperatures. While one-dimensional systems are generally unstable against…
In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…