Related papers: Strong Correlations in Actinide Redox Reactions
We review theoretical concepts and models for materials with strongly correlated d- or f electrons. We discuss low-energy effective models and the renormalized band method for Ce-based Kondo lattice systems. They are applied to the analysis…
Large back-to-back correlations of observable fermion -- anti-fermion pairs are predicted to appear, if the mass of the fermions is modified in a thermalized medium. The back-to-back correlations of protons and anti-protons are…
Within the dinuclear system model, unknown neutron-deficient isotopes Np, Pu, Am, Cm, Bk, Cf, Es, Fm are investigated in $^{40}$Ca, $^{36,40}$Ar, $^{32}$S, $^{28}$Si,$^{24}$Mg induced fusion-evaporation reactions and multinucleon transfer…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…
Realizing reversible reduction-oxidation (Redox) reactions of lattice oxygen in batteries is a promising way to improve the energy and power density. However, conventional oxygen absorption spectroscopy fails to distinguish the critical…
The response of liquid xenon to various types of ionizing radiation has been extensively studied theoretically and experimentally. Recent progress in direct detection dark matter experiments highlights the significance of composite events,…
Field evaporation from ionic or covalently bonded materials often leads to the emission of molecular ions. The metastability of these molecular ions, particularly under the influence of the intense electrostatic field (1010 Vm-1), makes…
A complete set of analyzing powers for the dd->3Hp reaction at the kinetic beam energy of 200 MeV has been measured in the full angular range in the c.m. frame. The observed signs of the tensor analyzing powers Ayy, Axx, and Axz at forward…
Twenty-five molecule-anion complex systems [I4Tt...X-] (Tt = C, Si, Ge, Sn and Pb; X = F, Cl, Br, I, At) were examined using density functional theory (wB97XD) and ab initio (MP2 and CCSD) methods to demonstrate the ability of the tetrel…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
In order to promote our understanding on electronic structure of actinide dioxides, we construct a tight-binding model composed of actinide $5f$ and oxygen $2p$ electrons, which is called $f$-$p$ model. After the diagonalization of the…
Studies of systems with two fermionic bands with repulsive interaction strength U have a long history, with the Periodic Anderson Model (PAM) being one of the most frequently considered Hamiltonians. In this paper, we use Quantum Monte…
We present a systematic study for understanding the relation between electronic correlation and superconductivity in C60 and aromatic compounds. We derived, from first principles, extended Hubbard models for twelve compounds; fcc K3C60,…
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…
A key question in the theory of high-temperature superconductivity is whether Off-diagonal Long-Range Order (ODLRO) can be induced wholly or in large part by repulsive electronic correlations. Electron pairs on Cuprate and the iron-based…
Attosecond spectroscopy of materials has provided invaluable insight into light-driven coherent electron dynamics. However, attosecond spectroscopies have so far been focused on weakly-correlated materials. As a result, the behavior of…
Nanocarbons are an important class of energy materials and one relevant application is for the nitrogen reduction reaction, i.e., the direct synthesis of NH3 from N2 and H2O via photo- and electrocatalytic approaches. Ammonia is also a…
The interplay between quadrupole and octupole degrees of freedom is discussed in a series of neutron-rich actinides and superheavy nuclei with $92 \le$ Z $\le 110$ and $186 \le$ N $\le 202$. In addition to the static Hartree-Fock-Bogoliubov…
Disordered rocksalt (DRX) Li3V2O5 is a promising candidate for anode in rechargeable lithium-ion batteries because of its ideal low voltage, high rate capability, and superior cycling stability. Herein, we presents a comprehensive study of…
The search for an alternative high-voltage polyanionic cathode material for Li-ion batteries is vital to improve the energy densities beyond the state-of-the-art, where sulfate frameworks form an important class of high-voltage cathode…