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An ab initio study of the electronic and spin configuration for the iron ion in the active center of the human hemoglobin molecule is presented. It is well known that the iron ion, being surrounded by the porphyrin ring and the ligands,…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
Human serum transferrin (hTf) transports ferric ions in the blood stream and inflamed mucosal surfaces with high affinity and delivers them to cells via receptor mediated endocytosis. A typical hTf is folded into two homologous lobes; each…
Because human serum transferrin (hTF) exists freely in serum, it is a potential target for cancer treatment drugs and in curing iron-overloaded conditions in patients via long-term transfusion therapy. The understanding of the interactions…
In a superconductor electrons form pairs and electric transport becomes dissipation-less at low temperatures. Recently discovered iron based superconductors have the highest superconducting transition temperature next to copper oxides. In…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
We consider trasfer-ionization in collisions of fast (3.6 -- 11 MeV/u) protons, alpha-particles and lithium nuclei with helium atoms. There are just a few basic mechanisms contributing to this process which can be grouped into correlated…
The bad metal behavior in the normal state of the iron-based superconductors suggests an intimate connection between the superconductivity and a proximity to a Mott transition. At the same time, there is strong evidence for the…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
The effects of local electronic interactions and finite temperatures upon the transmission across the Cu$_4$CoCu$_4$ metallic heterostructure are studied in a combined density functional and dynamical mean field theory. It is shown that, as…
Transfer-ionization in fast collisions between a bare ion and an atom, in which one of the atomic electrons is captured by the ion whereas another one is emitted, crucially depends on dynamic electron-electron correlations. We show that in…
Upon reduction of the film thickness we observe a metal-insulator transition in epitaxially stabilized, spin-orbit coupled SrIrO$_3$ ultrathin films. By comparison of the experimental electronic dispersions with density functional theory at…
Recent observations of considerable spin polarization in photoemission from metal surfaces through monolayers of chiral molecules were followed by several efforts to rationalize the results as the effect of spin-orbit interaction that…
Modeling and simulation are transforming all fields of biology. Tools like AlphaFold have revolutionized structural biology, while molecular dynamics simulations provide invaluable insights into the behavior of macromolecules in solution or…
Dynamic compression of iron to Earth-core conditions is one of the few ways to gather important elastic and transport properties needed to uncover key mechanisms surrounding the geodynamo effect. Herein a new machine-learned ab-initio…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
We use dynamical mean-field theory to study how electronic transport in multi-orbital metals is influenced by correlated (nominally) empty orbitals that are in proximity to the Fermi level. Specifically, we study 2 + 1 orbital and 3 + 2…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
We develop a comprehensive description of static and dynamic spin-transfer torque at interfaces between a normal metal and a magnetic material. Specific examples of the latter include ferromagnets, collinear and noncollinear…
Electron Ion Collider is a future high energy facility for studies of the structure of the nucleon. Three-dimensional parton structure is one of the main goals of EIC. In momentum space Transverse Momentum Dependent Distributions (TMDs) are…