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Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
We investigate knotting probabilities of long double-stranded DNA strands in a coarse-grained Kratky-Porod model for DNA with Monte Carlo simulations. Various ionic conditions are implemented by adjusting the effective diameter of monomers.…
We studied the electrical conductivity of DNA molecules with conducting atomic force microscopy as a function of the chemical nature of the substrate surfaces, the nature of the electrical contact, and the number of DNA molecules (from a…
The formation of complexes between like-charged polyelectrolytes challenges conventional electrostatic intuition and highlights the central role of ions in mediating macromolecular organization. Here, we investigate the salt-dependent…
Electronic, magnetic, and dynamical properties of the new superconducting $\beta$-pyrochlore KOs$_2$O$_6$ and related RbOs$_2$O$_6$ and CsOs$_2$O$_6$ compounds are calculated and compared with experiment and contrasted with structurally…
Room temperature ionic liquids (ILs) at solid surfaces have been recognized for their significant interfacial properties in electrochemical and electronic devices. To ascertain the interface effects, we investigate dynamical and structural…
We study magnetoelastic properties of a spin-1/2 Ising-Heisenberg diamond chain, whose elementary unit cell consists of two decorating Heisenberg spins and one nodal Ising spin. It is assumed that each couple of the decorating atoms…
Recent research on silver nanowires prepared on DNA templates has focused on two fundamental applications: nano-scale circuits and sensors. Despite its broad potential, the formation kinetics of DNA-templated silver nanowires remains…
Atomic Force Microscopy analysis is employed to study the geometrical and topological properties of $3000$kbp DNA molecules fixed in mica substrates with $MgCl_{2}$. We found that the aggregates on the substrate surface for certain salt…
The structure and dynamics of negatively charged nucleic acids strongly correlate with the concentration and charge of the oppositely charged counter-ions. It is well known that the structural collapse of DNA is favored in the presence of…
Structuring of DNA counterions around the double helix has been studied by the molecular dynamics method. A DNA dodecamer d(CGCGAATTCGCG) in water solution with the alkali metal counterions Na$^{+}$, K$^{+}$, and Cs$^{+}$ has been…
The structural and magnetic properties of a new series of iridium-based honeycomb lattices with the formula Na3-delta(Na1-xMgx)Ir2O6 (x = 0 to 1) are reported. As x and delta are increased, the honeycomb lattice contracts and the strength…
We present $^{56}$Ni mass estimates for 110 normal Type II supernovae (SNe II), computed here from their luminosity in the radioactive tail. This sample consists of SNe from the literature, with at least three photometric measurements in a…
We investigate key quantum characteristics of the mixed spin-(1/2,1,1/2) Heisenberg trimer under the influence of an external magnetic field. Specifically, we analyze the distributions of bipartite and tripartite entanglement quantified…
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…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
The global descriptors of chemical activity:ionization potential IP, electron affinity EA, chemical potential mu, absolute electronegativity chi, molecular hardness eta and softness S,electrophilicity index omega for cyanides X(CN)k with…
Ion specific outcomes at aqueous interfaces remain among the most enigmatic phenomena in interfacial chemistry. Here, charged fused silica/water interfaces have been probed by homodyne- and heterodyne-detected (HD) second harmonic…
We explore a method for metallicity determinations based on quantitative spectroscopy of type II-Plateau (II-P) supernovae (SNe). For consistency, we first evolve a set of 15Msun main sequence stars at 0.1, 0.4, 1, and 2 x the solar…
The production of two double strand breaks in spatially separated locations on the DNA molecule can cause the loss of a whole DNA loop, which can be of substantial length depending on the geometrical position of the two damaged sites and…