相关论文: Crossover between ionic/covalent and pure ionic bo…
A simple model is presented to calculate the potential of mean force between a polyion and a multivalent counterion inside a polyelectrolite solution. We find that under certain conditions the electrostatic interactions can lead to a strong…
Monte Carlo evaluation is used to calculate heavy-ion elastic scattering including the center-of-mass correction and the Coulomb interaction.Angular distributions are presented for a number of nuclear pairs over a wide energy range using…
A great many observables seen in intermediate energy heavy ion collisions can be explained on the basis of statistical equilibrium. Calculations based on statistical equilibrium can be implemented in microcanonical ensemble (energy and…
We propose a method for simulating the behaviour of small clusters of particles that explicitly accounts for all mean-field and binary-correlation effects. Our approach leads to a set of variational equations that can be used to study both…
LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent crystal structure and phase stability. Here, we use LixCoO2 (LCO) as a model…
The collective properties of spin-crossover chains are studied. Spin-crossover compounds contain ions with a low-spin ground state and low lying high-spin excited states and are of interest for molecular memory applications. Some of them…
The present review summarizes and assesses recent theoretical and experimental advances, with special emphasis on the effective interaction between charge-stabilized colloids, in the bulk or in confined geometries, and on the ambiguities of…
When hot quark gluon plasma expands and cools down after an heavy ion collision, charge conservation leads to non-trivial correlations between the charge densities at different rapidities. If these correlations can be measured, they will…
Highly energetic ions that impact materials have applications from semiconductor industry to medicine, and are fundamentally interesting as they trigger multi-length and time-scale processes. In particular, they excite electrons into…
Event-by-event \gamma-charge correlation is used in studying systems going through QCD chiral phase transition. In this paper various methods for measuring \gamma-charge correlation in heavy ion collisions have been discussed. Dynamical…
Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…
Transition charge density (TCD) for $ 0^+\to 2_1^+ $ excitation have been calculated for $\rm ^{70,72,74,76}Ge$ nuclei within microscopic variational framework employing $2p_{3/2}, 1f_{5/2}, 2p_{1/2}$ and $1g_{9/2}$ valence space. The…
We study the balance energy as a function of the composite mass of the system. The results are in very good agreement with data over a wide range of masses from very light (Ne+Al) to very heavy (Au+Au) for hard equation of state and…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
We present a theory of mesoscopic fluctuations of g tensors and avoided crossing energies in a small metal grain. The model, based on random matrix theory, contains both the orbital and spin contributions to the g tensor. The two…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
Charge fluctuations for a baryon-neutral quark-gluon plasma have been calculated in lattice gauge theory. These fluctuations provide a well-posed rigorous representation of the quark chemistry of the vacuum for temperatures above T_c >~ 155…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities (v/v_e <= 1) working on a modification of an already…
We compare the dispersion of the charges in a central rapidity box according to the Dual Parton Model with the predictions of statistical models. Significant deviations are found in heavy ion collisions at RHIC and LHC energies. Hence the…
Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids glycine, proline and glutamine. The aim is to improve the…