相关论文: Theoretical Modeling of Structure-Toxicity Relatio…
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…
The combination of the H I Ly{\alpha} (121.6 nm) line formation mechanism with ultraviolet (UV) Ly{\alpha} and white-light (WL) observations provides an effective method for determining the electron temperature of coronal mass ejections…
We report a highly accurate \textit{ab initio} study of the ionization potential (IP) and electron affinity (EA) of element 119. Electronic correlation are treated within the relativistic coupled cluster theory including excitations up to…
In recent years, various forms of nanocrystalline diamond (NCD) have emerged as an attractive group of diamond/graphite mixed-phase materials for a range of applications from electron emission sources to electrodes for neural interfacing.…
Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases, there is no convincing explanation for these phenomena and…
The present study explores electronic and structural properties, ionization potential (IP), electron affinity (EA), polarizability ({\alpha}), chemical potential (\mu), hardness ({\eta}), softness (S), band gap ({\Delta}E(HOMO-LUMO)) and…
Controlling electrochemical reactivity requires a detailed understanding of the charging behavior and thermodynamics of the electrochemical interface. Experiments can independently probe the overall charge response of the electrochemical…
The fragment yields from the multifragmentation of gold, lanthanum and krypton nuclei obtained by the EOS Collaboration are examined in terms of Fisher's droplet formalism modifed to account for Coulomb energy. The critical exponents sigma…
The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric…
In the context of kilonova (KN) modeling, the present work focusses on large-scale atomic data and opacity computations for all heavy elements from Ca to Lr, with a special effort on lanthanides and actinides, for a grid of typical KN…
Electron affinity, electronegativity and electrophilicity of several neutral atoms and their positive and negative ions are calculated at various levels of theory using different basis sets in the gas phase as well as in the presence of…
We use the Quantum Hypernetted Chain Approximation (QHNC) to calculate the ion-ion and electron-ion correlations for liquid metallic Li, Be, Na, Mg, Al, K, Ca, and Ga. We discuss trends in electron-ion structure factors and radial…
Positive results of dark matter searches in experiments DAMA/NaI and DAMA/LIBRA taken together with negative results of other groups can imply nontrivial particle physics solutions for cosmological dark matter. Stable particles with charge…
Thermal models have been used to successfully describe the hadron yields from heavy ion collisions at a variety of energies. For root(S)<17 GeV this has usually been done using yields integrated over 4pi but at the higher energies available…
We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL. We expand on the work of Smith et al., with their highly…
The successive ionization potentials (IPs) and electron affinities (EAs) for superheavy elements with $111 \leq Z \leq 114$, namely, Rg, Cn, Nh, and Fl are reexamined using the relativistic Fock-space coupled-cluster method with…
The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle…
We employ data taken by the JADE and OPAL experiments for an integrated QCD study in hadronic e+e- annihilations at c.m.s. energies ranging from 35 GeV through 189 GeV. The study is based on jet-multiplicity related observables. The…
Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties…
In this work, we impose observational limits on the product of dark energy chemical potential, $\mu$, and number density, $n$, at the present time in out-of-equilibrium models, considering that particles can be created or destroyed in the…