相关论文: Are Strong Bronsted Acids Necessarily Strong Lewis…

We consider a prototype polyene chain: donor-$\pi$(bridge)-acceptor. The distance between the donor and the acceptor is varied by increasing the number of bridged atoms and rate of electron transfer, k$_{et}$ is studied for a series of…

We have investigated chemical evolution in the young universe by analysing the detailed chemical enrichment pattern of a metal-rich galaxy at high redshift. The recent detection of over 20 elements in the gas-phase of a damped Lyman-alpha…

The centrality dependence of pseudorapidity density of charged particles and transverse energy is studied for a wide range of collision energies for heavy-ion collisions at midrapidity from 7.7 GeV to 5.02 TeV. A two-component model…

An isothermal porous-electrode model of a discharging lead-acid battery is presented, which includes an extension of concentrated-solution theory that accounts for excluded-volume effects, local pressure variation, and a detailed…

The values of molecular polarizabilities and softnesses of the twenty amino acids were computed ab initio (MP2). By using the iterative Hirshfeld scheme to partition the molecular electronic properties, we demonstrate that the values of the…

This study presents a long-range descriptor for machine learning force fields (MLFFs) that maintains translational and rotational symmetry, similar to short-range descriptors while being able to incorporate long-range electrostatic…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

The electrodynamic properties of Ba(Fe$_{0.92}$Co$_{0.08})_2$As$_{2}$ and Ba(Fe$_{0.95}$Ni$_{0.05})_As$_{2}$ single crystals have been investigated by reflectivity measurements in a wide frequency range. In the metallic state, the optical…

We present new ab initio calculations of the electronic structure of various atoms and molecules in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for radio pulsars and magnetars. For these field strengths, the…

We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…

We introduce a field-theoretic electrolyte model composed of structured solvent molecules and salt ions coupled by electrostatic and hard-core interactions. Within this explicit solvent theory, we characterize the salt-driven dielectric…

The model independent procedure of extracting charge density distributions from elastic electron scattering data is investigated. The charge density distributions are expanded on an orthonormal basis and the parameters of the expansions are…

A self-consistent mode-coupling theory is presented for the viscosity of solutions of charged rod-like polymers. The static structure factor used in the theory is obtained from polymer integral equation theory; the Debye-H\"{u}ckel…

Density functional theory (DFT) based first-principles investigations of structural, elastic, electronic band structure, and optical properties of superconducting ternary phosphides (BaM2P2; M = Ni, Rh) have been carried out in this study.…

A theoretical framework for studying strong-field ionization of aligned molecules is presented, and alignment-dependent ionization yields are computed for CO2. Our calculations are in unprecedented agreement with recent experiments. We find…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

Transport properties of degenerate relativistic electrons along quantizing magnetic fields in neutron star crusts are considered. A kinetic equation is derived for the spin polarization density matrix of electrons. Its solution does not…

A theory of the weak field Hall effect of Bloch electrons based on the analysis of the forces acting on electrons is presented. It is argued that the electric current is composed of two contributions, that driven by the electric field along…

We study the ultrasensitivity of multisite binding processes where ligand molecules can bind to several binding sites, considering more particularly recent models involving complex chemical reactions in phosphorylation systems such as…

Damped Ly$\alpha$ absorbers (DLAs) are the highest \HI\ column density (\NHI) absorption line systems detected in the spectra of background quasars. DLAs dominate the neutral gas content of the Universe ($\Omega_{\rm HI}$) and are used to…