相关论文: Common Cations are not Polarizable: Effects of Dis…
The collective dynamics in liquid water is an active research topic experimentally, theoretically and via simulations. Here, ab initio molecular dynamics simulations are reported in heavy and ordinary water at temperature 323.15 K, or…
Interfacial hydration structures are crucial in wide-ranging applications, including battery, colloid, lubrication etc. Multivalent ions like Mg2+ and La3+ show irreplaceable roles in these applications, which are hypothesized due to their…
We determine the relative ionization of deuterium and hydrogen in low metallicity damped Lyman-alpha (DLA) and sub-DLA systems using a detailed suite of photoionization simulations. We model metal-poor DLAs as clouds of gas in pressure…
Intermolecular correlations in liquid water at ambient conditions have generally been characterized through short range density fluctuations described through the atomic pair distribution functions (PDF). Recent numerical and experimental…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
We carry out first-principle calculations of scalar and tensor components of the static electric dipole polarizabilities of six low-lying states of lithium (Li), sodium (Na) and potassium (K) alkali atoms in the linear response approach.…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer capacitors and water lubrication. Here, we…
An ab initio study of the doping of alkali halide crystals (AX: A = Li, Na, K, Rb; X = F, Cl, Br, I) by ns2 anions (Ag- and Cu-) is presented. Large active clusters with 179 ions embedded in the surrounding crystalline lattice are…
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…
The matrix element of a bound electron interacting with the nucleus through exchange of a Z boson is studied for the gauge invariant case of $2s_{1/2}-2p_{1/2}$ transitions in hydrogenic ions. The QED radiative correction to the matrix…
Realistic, first-principles-based interatomic potentials have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the Zr2Y2O7-Y3NbO7 system and to link the dynamical properties…
Recent progress in calculations of QED radiative corrections to parity nonconservation in atoms is reviewed. The QED vacuum polarization, the self-energy corrections and the vertex corrections are shown to be described very reliably by…
The behaviour of alkaline carbonates at high pressure is poorly understood. Indeed, theoretical and experimental investigations of general trends of pressure induced structural changes appear in the literature only sporadically. In this…
Palladium is an ideal system for understanding the behavior of hydrogen in metals. In Pd, H is located both in octahedral sites and in dislocation cores, which act as nanoscale H traps and form Cottrell atmospheres. Adjacent to a…
Doping to induce suitable impurity levels is an effective strategy to achieve highly efficient photocatalytic overall water splitting (POWS). However, to predict the position of impurity levels, it is not enough to only depend on the…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) is a powerful approach for modeling molten salts. However, standard exchange-correlation functionals often neglect dispersion interactions, introducing potential…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
Apropos to the growing interest in the study of long-range interactions which for their applications in cold atom physics, we have performed theoretical calculation for the two-dipole $C_6$ and three-dipole $C_9$ dispersion coefficients…
Largely motivated by a number of applications, the van der Waals dispersion coefficients ($C_3$s) of the alkali ions (Li$^+$, Na$^+$, K$^+$ and Rb$^+$), the alkaline-earth ions (Ca$^+$, Sr$^+$, Ba$^+$ and Ra$^+$) and the inert gas atoms…