We use ab initio density functional calculations to study the effect of electron and hole doping on the equilibrium geometry and electronic structure of C, Si, and S monatomic wires. Independent of doping, all these nanowires are found to be metallic. In absence of doping, C wires are straight, whereas Si and S wires display a zigzag structure. Besides two preferred bond angles of 60° and 120° ...

The electron-to-nucleon ratio or electron fraction is a key parameter in many astrophysical studies. Its value is determined by weakinteraction rates that are based on theoretical calculations subject to several nuclear physics uncertainties. Consequently, it is important to have a model independent way of constraining the electron fraction value in different astrophysical environments. Here we...

We report diffusion quantum Monte Carlo calculations of the interlayer binding energy of bilayer graphene. We find the binding energies of the AA-and AB-stacked structures at the equilibrium separation to be 11.5(9) and 17.7(9)  meV/atom, respectively. The out-of-plane zone-center optical phonon frequency predicted by our binding-energy curve is consistent with available experimental results. A...

Miskolczi (2007 and 2010) uses complex radiative transfer calculations on 228 measured atmospheric profiles of temperature and greenhouse gases to theorize ‘physical rules’ for the Earth’s energy balance. He deduces a ‘radiative exchange equilibrium law’, stating that on average the downward thermal infrared flux at the Earth’s surface (Ed) and the absorbed infrared radiation within the atmosph...

– The spontaneous formation of lipid vesicles (liposomes) in aqueous lecithin/bile salt mixtures is studied using time-resolved static and dynamic light scattering. These measurements reveal a strong dependence of the kinetic rates and end-state liposome properties on total amphiphile concentration and, even more pronounced, on ionic strength. The observed trends contradict equilibrium calculat...

The wish to determine thermodynamic data of electrochemical reactions and of the involved compounds is one of the most important motivations to perform electrochemical measurements. After calorimetry, electrochemistry is the second most important tool to determine thermodynamic data. Although ab initio quantum chemical calculations can be used for the calculation of thermodynamic data of small ...

The EPR spectra of CH2FC6o and CHF2C6o are presented, and the dominant conformer for each species identified. It is suggested that the equilibrium configurations of fluoromethyl-C6o radicals are determined not by steric effects, but by Coulombic interactions between highly polarizable fluorine atoms and the C60 surface. The dominant effect appears to be a preference for the conformation in whic...

Microscopic calculations of central collisions between heavy nuclei are used to study fragment production and the creation of collective flow. It is shown that the final phase space distributions are compatible with the expectations from a thermally equilibrated source, which in addition exhibits a collective transverse expansion. However, the microscopic analyses of the transient states in the...

In order to understand the influence of magnetic fields on the propagation properties of waves, as derived from different local helioseismology techniques, forward modeling of waves is required. Such calculations need a model in magnetohydrostatic equilibrium as initial atmosphere to propagate oscillations through it. We provide a method to construct such a model in equilibrium for a wide range...

Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of coupled cluster theory. We employed multiconfiguration self-consistent field trial wave functions which are constructed from a carefully selected eight-electrons-in-eight-orbitals complete active space [CAS(8,8)], with c...