We present an efficient scheme for combining ab initio calculated solid states with experimental aqueous states through a framework of consistent reference energies. Our work enables accurate prediction of phase stability and dissolution in equilibrium with water, which has many important application areas. We formally outline the thermodynamic principles of the scheme and show examples of successful applications of the proposed framework on (1) the evaluation of the water-splitting photocatalyst material Ta3N5 for aqueous stability, (2) the stability of small nanoparticle Pt in acid water, and (3) the prediction of particle morphology and facet stabilization of olivine LiFePO4 as a function of aqueous conditions.

INTRODUCTION Basocellular skin carcinoma (BCC) is the most common cancer in the human population. BCC almost appeared at adult's people, but it can be found at children, too. THE AIM The aim of this study was to determine which the position of BCC on the head skin is the most difficult for the treatment and what the reasons are for it. METHODS With the prospective study, from June 2004 to June 2011, were compared the results of treatment of basocellular carcinomas (BCC) of the head skin. The examinees were divided into 3 groups. The first group, the group A (38 patients) was consisted of examinees treated of BCC on the nose. In the second group, the group B (42 patients) was classified of examinees treated of BCC on the face, temple, eyelids and forehead, while the third group, group C (35 patients) was classified of examinees treated of BCC on the scalp. The parameters for comparison the results of treatment were the method of treatment, number of the relapse, elapsed time from surgery to relapse and consequently defacement. RESULTS There was found a statistical significant difference in terms of choice of methods of operative treatment for the significantly higher number of operations on the scalp operated with cutaneous transplants. It was confirmed that the localization of the tumors on the scalp, and then on the nose are with the highest incidence of the relapse, whereas the postoperative defacement is mostly on the scalp after skin graft placement. Key

Introduction: Timely diagnosis is a prerequisite for the successful treatment of malignant skin tumors. Late diagnosis leads a patient into a situation of losing valuable time and chance for cure. Material and methods: A prospective study was conducted from February 2006 until August 2011 which analyzed the reasons that led to establishing the diagnosis of malignant skin tumors in 220 patients. Patients were divided into two groups: Group A (102 patients), patients with diagnosed melanoma, and group B (118 patients) of patients suffering from basocellular (BCC) and planocellular cell (PCC) skin cancer. Parameters for comparison of analysis results were the reasons for coming to examination and reasons for not coming to the examination, because of which skin cancers were not diagnosed in time. Goal: To determine the factors that influences the establishment of late diagnosis and treatment of skin tumors. Results: It was confirmed that the prejudices of patients that tumors of the skin „should not be operated because it is dangerous“ is the main reason for late diagnosis. At the same time it is confirmed that the belief that it is unnecessary to operate congenital changes of the skin is the second most important reason for delayed diagnosis of malignant skin tumors.

We present a novel technique by which highly-segmented electrostatic configurations can be solved. The Robin Hood method is a matrix-inversion algorithm optimized for solving high density boundary element method (BEM) problems. We illustrate the capabilities of this solver by studying two distinct geometry scales: (a) the electrostatic potential of a large volume beta-detector and (b) the field enhancement present at surface of electrode nano-structures. Geometries with elements numbering in the O(10^5) are easily modeled and solved without loss of accuracy. The technique has recently been expanded so as to include dielectrics and magnetic materials.

We have performed systematic first-principles calculations to tailor the magnetic properties at a hybrid organic-ferromagnetic interface by adsorbing organic molecules containing p(pz) electrons onto a magnetic substrate. For such hybrid systems, magnetic properties such as molecular magnetic moments and their spatial orientation can be specifically tuned by substituting the H atoms with more electronegative atoms such as Cl and F. This chemical functionalization process surprisingly reveals the importance of the spin-orbit coupling present at the magnetic surface-molecule interface. As a key result, our simulations indicate a direct connection between substituent electronegativity and these magnetic properties which can be exploited to design more efficient organic spintronic devices.

We demonstrate nearly approximation-free electrostatic calculations of micromesh detectors that can be extended to any other type of micropattern detectors. Using a newly developed Boundary Element Method called Robin Hood Method, we can easily handle objects with huge number of boundary elements (hundreds of thousands) without any compromise in numerical accuracy. In this paper we show how such calculations can be applied to Micromegas detectors by comparing electron transparencies and gains for four different types of meshes. We also demonstrate the inclusion of dielectric material by calculating the electric field around different types of dielectric spacers.

The nonlocal van der Waals density functional approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41  Å of the C atoms with their mean height h = (3.38±0.04)  Å as measured by the x-ray standing wave technique provides a benchmark for the applicability of the nonlocal functional. We find bonding of graphene to Ir(111) to be due to the van der Waals interaction with an antibonding average contribution from chemical interaction. Despite its globally repulsive character, in certain areas of the large graphene moiré unit cell charge accumulation between Ir substrate and graphene C atoms is observed, signaling a weak covalent bond formation.

The paper deals with the problem of mining production planning by means of deterministic and fuzzy linear programming (LP). After the introduction, short inspection of the general settings in deterministic and fuzzy LP model is presented. An application and a comparative analysis of results obtained by both LP models was demonstrated on the example of the Mining Basin “Kolubara”, with four working open pit mines (OPM). Along with the assessment that the LP is an effi cient mathematical modelling tool in mining planning, and after comparing advantages and defi ciencies of the deterministic and fuzzy LP, the conclusion states that it is necessary to involve both of LP model approach in searching for the optimal production plan. The fi nal selection of solution lies with the decision maker.

We discuss the formation and evolution of transient coherent excitonic states induced by ultrashort laser irradiation of metal surfaces supporting the surface and image potential bands (typically the low index surfaces of Cu and Ag). These states, which evolve into the image potential states in the course of screening of primary optically excited electron–hole pair, may play the role of early intermediate states in pump–probe spectroscopies of surfaces (e.g. two‐photon‐photoemission or sum‐frequency generation) if the formation of image charge density proceeds on the time scale of the order of or longer than the pump–probe pulse duration and delay. In this regime a pump–probe experiment may yield information on the characteristics of such states rather than the states in relaxed image potential bands. Time scales of the various stages of these processes are estimated using an exactly solvable model of surface screening.

The separation of solids in adhesive contact, or the fracture of solid bodies, often results in the emission of high-energy photons, e.g., visible light and X-rays. This is believed to be related to charge separation. We propose that the emission of high-energy photons involves surface roughness and surface diffusion of ions or electrons, resulting in the concentration of charge at the tips of high asperities, and to electric-field enhancement, which facilitate the discharging process which result in the high-energy photons. If the surface diffusion is too fast, or the separation of the solid surfaces too slow, discharging starts at small interfacial separation resulting in low-energy photons.