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Light scattering and viscometric measurements on weak polyelectrolytes show two important aspects of counterion condensation, namely, non-monotonic variation in the polyelectrolyte size with the increase in the electrostatic strength, and,…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
We apply the coupled dynamics of time-dependent density functional theory and Maxwell equations to the interaction of intense laser pulses with crystalline silicon. As a function of electromagnetic field intensity, we see several regions in…
In solution, DNA is a highly charged macromolecule which bears a unit of negative charge on each phosphate of its sugar-phosphate backbone. Although partially compensated by counterions adsorbed at or condensed near it, DNA still produces a…
The centrality dependence of the charged-particle multiplicity densities ($dN_{ch}/d\eta$) and transverse energy densities ($dE_{T}/d\eta$) are investigated using the two-component Glauber approach for broad range of energies in heavy ion…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
The photoelectron properties of DNA and RNA bases are studied using many-body perturbation theory within the GW approximation, together with a recently developed Lanczos-chain approach. Calculated vertical ionization potentials, electron…
The concept of chemical bonding is a crucial aspect of chemistry that aids in understanding the complexity and reactivity of molecules and materials. However, the interpretation of chemical bonds can be hindered by the choice of the…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
Liquid states theories have emerged as a numerically efficient alternative to costly molecular dynamics simulations of electron transfer reactions in solution. In a recent paper [Chem. Sci., 2019, 10, 2130], we introduced the framework to…
The theories of Brownian motion, the Debye rotational diffusion model, and hydrodynamics together provide us with the Stokes--Einstein--Debye (SED) relation between the rotational relaxation time of the $\ell$-th degree Legendre polynomials…
The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is…
To constrain the conditions for very early nucleosynthesis in the Universe we compare the chemical enrichment pattern of an extremely metal-poor damped Lyman alpha (DLA) absorber with predictions from recent explosive nucleosynthesis model…
The knowledge of beta decay transitional probabilities and GamowTeller (GT) strength functions from highly excited states of nuclides is of particular importance for applications to astrophysical network calculations of nucleosynthesis in…
Electronic correlations in the Fe-pnictide BaFe2As2 are explored within LDA+DMFT, the combination of density functional theory with dynamical mean-field theory. While the correlated band structure is substantially renormalized there is only…
We use cosmological hydrodynamical simulations including star formation and metal enrichment to study the evolution of the chemical properties of galaxy-like objects at high redshift in the range $0.25<z< 2.35$ in a hierarchical clustering…
We have studied strong-field enhanced dissociative ionization of D$_{2}$O in 40 fs, 800 nm laser pulses with focused intensities of $< 1 - 3 \times 10^{15}W/cm^2$ by resolving the charged fragment momenta with respect to the laser…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…
The Doyle-Fuller-Newman (DFN) model is a common mechanistic model for lithium-ion batteries. The reaction rate constant and diffusivity within the DFN model are key parameters that directly affect the movement of lithium ions, thereby…