相关论文: Strong Correlations in Actinide Redox Reactions

We present a theoretical account of some of the most likely hydrogen-related reactions with impurities in n-type and p-type solar-grade silicon. These include reactions with dopants and carbon, which are relevant in the context of life-time…

Ar XIII is found to be unique with new features in electron-ion recombination not seen in any other ion. The ion has been studied with the unified method which provides a theoretically self-consistent set of atomic parameters for the…

Neutral alkali clusters efficiently capture low-energy electrons with the aid of long-range polarization attraction. Upon attachment, the electron affinity and kinetic energy are dissipated into vibrations, heating the cluster and…

ANN model is used to estimate the multiplicity per rapidity for charged pions and kaons observed in various high-energy experiments from central Au+Au collisions with energies ranging from 2-200 GeV, and then compared to available…

The parton recombination model has turned out to be a valuable tool to describe hadronization in high energy heavy ion collisions. I review the model and revisit recent progress in our understanding of hadron correlations. I also discuss…

The local structure of the parent and doped LaFeAsO1-xFx (pnictide) compounds were studied by x-ray absorption spectroscopy. In the doped system, the Fe-As and Fe-Fe correlations are well modeled by an Einstein model with no low temperature…

We construct a model of high energy heavy ion collisions as two ultrarelativistic shock waves colliding in AdS_5. We point out that shock waves corresponding to physical energy-momentum tensors of the nuclei completely stop almost…

We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional theory within a unified 48-atom supercell…

In previous work devoted to {\it ab initio} calculations of hyperfine structure constants in nitrogen and fluorine atoms, we observed sizeable relativistic effects, a priori unexpected for such light systems, that can even largely dominate…

We study Andreev reflection in a normal conductor-molecule-superconductor junction using a first principles approach. In particular, we focus on a family of molecules consisting of a molecular backbone and a weakly coupled side group. We…

Here we investigate ground and metastable negative ion formation in low-energy electron collisions with the actinide atoms Th, Pa, U, Np and Pu through the elastic total cross sections (TCSs) calculations. For these atoms, the presence of…

The origin of the azimuthal anisotropy in particle yields at high pT (pT > 5 GeV/c) in RHIC collisions remains an intriguing puzzle. Traditional flow and parton energy loss models have failed to completely explain the large v2 observed at…

The ground state electronic structures of the actinide oxides AO, A2O3 and AO2 (A=U, Np, Pu, Am, Cm, Bk, Cf) are determined from first-principles calculations, using the self-interaction corrected local spin-density (SIC-LSD) approximation.…

The actinide elemental metals are scare, often toxic and radio active, causing challenges for both experiments and theory while offering fascinating physics. For practical purposes they are the prevalent building blocks for materials where…

Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom-atom radial distribution function data. All…

At high energies, single-photon photodetachment of alkali negative ions populates final states where both the ejected electron and the residual valence electron possess high angular momenta. The photodetached electron interacts strongly…

Recently reported anomalies in the double-photonionization spectra of aromatic molecules such as benzene, naphthalene, anthracene and coronene are attributed to Coulomb-pair resonances of pi electrons.

We show, by means of ab-initio calculations, that electron-electron correlations play an important role in potassium-doped picene ($K_x$-picene), recently characterized as a superconductor with $T_c = 18K$. The inclusion of exchange…

Intermetallic compounds are key materials for energy transition as they form reversible hydrides that can be used for solid state hydrogen storage or as anodes in batteries. ABy compounds (A = Rare Earth (RE); B = transition metal; 2 < y <…

We present a study of the solvation properties of model aqueous electrode interfaces. The exposed electrodes we study strongly bind water and have closed packed crystalline surfaces, which template an ordered water adlayer adjacent to the…