相关论文: Strong Correlations in Actinide Redox Reactions
We consider electron transfer from a redox to an electrode through and adsorbed intermediate. The formalism is developed to cover all regimes of coverage factor, from lone adsorbate to monolayer regime. The randomness in the distribution of…
Recently reported anomalies in the double-photonionization spectra of the aromatic molecules partially deuterated benzene, naphthalene, anthracene, pentacene, azulene, phenanthrene, pyrene and coronene are attributed to Coulomb-pair…
The bending relaxation of H2O and D2O by collisions with Ar is studied at the Close Coupling level. Two new 4D PES are developed for these two systems. They are tested by performing rigid rotor calculations as well as computing the bound…
We have conducted a series of scattering experiments at the uranium M4 absorption edge on low-symmetry uranium compounds (U2N3 and U3O8) produced as epitaxial films. At weak and forbidden reflections, we find a resonant signal, independent…
We report new observations of molecular anions with the Yebes 40m and IRAM 30m telescopes toward the cold dense clouds TMC-1 CP, Lupus-1A, L1527, L483, L1495B, and L1544. We detected for the first time C3N- and C5N- in Lupus-1A and C4H- and…
We present results from STAR on 3-particle azimuthal correlations for a $3<p_T<4$ GeV/c trigger particle with two softer $1<p_T<2$ GeV/c particles. Results are shown for pp, d+Au and high statistics Au+Au collisions at $\sqrt{s_{NN}}=200…
Photoassociation of ultracold rubidium atoms with femtosecond laser pulses is studied theoretically. The spectrum of the pulses is cut off in order to suppress pulse amplitude at and close to the atomic resonance frequency. This leads to…
We investigate a two-channel Anderson impurity model with a $5f^1$ magnetic and a $5f^2$ quadrupolar ground doublet, and a $5f^2$ excited triplet. Using the numerical renormalization group method, we find a crossover to a non-Fermi liquid…
An advanced transmutation method is suggested that the long-lived Minor Actinides (MAs) in the spent fuel can be efficiently transmuted in the candidate Accident Tolerant Fuel (ATF). The transmutation of MAs is investigated through the…
A model of interacting two dimensional electrons near a Van Hove singularity is studied, using renormalization group techniques. In hole doped systems, the chemical potential is found to be pinned near the singularity, when the…
In ultra-relativistic heavy-ion collisions heavy quarks (charm and beauty) are produced in hard scattering processes and thus carry relevant information on the properties of the created hot and dense medium. Heavy-flavour hadrons can be…
A Charge Transport (CT) mechanism has been proposed in several papers (e.g., Yavin, et al. PNAS, v102 3546 (2005)) to explain the localization of Base Excision Repair (BER) enzymes to lesions on DNA. The CT mechanism relies on redox…
The synthesis of superheavy elements strongly relies on the competition of the quasifission and fusion fission dynamics in the fusion-evaporation reactions. The systematics on the formation of superheavy nuclei in the $^{48}$Ca, $^{50}$Ti,…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Interaction of DNA-silver nanoparticles (AgNPs) complexes with H3O+, Cu2+ and Cl- has been studied by spectro-photometric, spectro-fluorimetric and differential scanning micro calorimetric methods. It is shown that DNA is a catalyst in…
Azulene (Az) is a non-alternating, aromatic hydrocarbon composed of a five-membered, electron-rich and a seven-membered, electron-poor ring; an electron distribution that provides intrinsic redox activity. By varying the attachment points…
The influence of electronic structure evolution upon pressure on the temperature dependencies of electrical resistivity of pure Np, Pu, Am, and Cm metals have been investigated within coherent potential approximation (CPA) for many-bands…
Constructing a self-consistent first-principles framework that accurately predicts the properties of electron transfer reactions through finite-temperature molecular dynamics simulations is a dream of theoretical electrochemists and…
The structures of equimolar mixtures of the commonly used polar aprotic solvents dimethylformamide (DMF) and dimethylacetamide (DMAc) in dimethylsulfoxide (DMSO) have been investigated via neutron diffraction augmented by extensive…
Electrical current rectification is an interesting electronic feature, popularly known as a diode. Achieving a high rectification ratio in a molecular junction has been a long-standing goal in molecular electronics. The present work…