Corruption has different efficiency effects across countries. Conventional economic models of corruption are shown to be deficient in explaining these differences. Instead the article suggests that the distribution of power within the patron-client networks in which corruption is taking place is an important variable explaining the differences in the efficiency effects of corruption. Where patr...

Given the cost of ab-initio calculations, predictive studies temperature-dependent phenomena in strongly anharmonic systems pose a serious challenge. Using relatively inexpensive surrogate model for potential energy surface to build effective harmonic potentials is possible solution. Automatic differentiation makes high-order Taylor as models accessible possibility. Here Lennard-Jones clusters ...

Key factors affecting the parallel efficiency of archetypical quantumchemical calculations are discussed. Effective load balancing schemes are proposed. Introduction of the memory affinity to the balancing process is shown to result in super-linear scaling.

Wavefunction-less, density matrix-based approach to computational quantum chemistry is briefly discussed. Implementation of second-order MøllerPlesset Perturbation Method energy and dipole moment calculations within the new paradigm is presented. Efficiency and reliability of the method is analyzed.

The most widely used algorithm for Monte Carlo sampling of electronic transitions in trajectory surface hopping (TSH) calculations is the so-called anteater algorithm, which is inefficient for sampling low-probability nonadiabatic events. We present a new sampling scheme (called the army ants algorithm) for carrying out TSH calculations that is applicable to systems with any strength of couplin...

We have studied whether the efficiency of alchemical free-energy calculations with the Bennett acceptance ratio method of protein–ligand binding energies can be improved by simulating only a part of the protein. To this end, we solvated the full protein in a spherical droplet with a radius of 46 Å, surrounded by vacuum. Then, we systematically reduced the size of the droplet and at the same tim...

Experiments on the radiation build-up process obtained using a prebunched e-beam free-electron maser at Tel-Aviv University (TAU) are compared to results of theoretical studies carried out at TAU and at the University of Maryland (UMD). Two computer codes were developed and employed for simulation of FEM operation. A non-linear three-dimensional “amplifier’ ’ code based on a coupled-mode approa...

We have studied whether the efficiency of alchemical free-energy calculations with the Bennett acceptance ratio method of protein-ligand binding energies can be improved by simulating only part of the protein. To this end, we solvated the full protein in a spherical droplet with a radius of 46 Å, surrounded by a vacuum. Then, we systematically reduced the size of the droplet and at the same tim...

in this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. theinteraction energy of the oxygen atom to a cnt is calculated. the effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...