다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science—promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for future technologies. This development is based on two important columns: (i) The improved description of electronic many-body effects within density-functional theory (DFT) and the upcoming post-DFT methods. (ii) The implementation of the new functionals and many-body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures. In this review, I discuss the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations in narrow bands, many-body perturbation theory (GW) for quasiparticle spectra, dynamical correlation effects via the adiabatic-connection fluctuation-dissipation theorem (AC-FDT)] in the Vienna ab initio simulation package VASP. VASP is a plane-wave all-electron code using the projector-augmented wave method to describe the electron-core interaction. The code uses fast iterative techniques for the diagonalization of the DFT Hamiltonian and allows to perform total-energy calculations and structural optimizations for systems with thousands of atoms and ab initio molecular dynamics simulations for ensembles with a few hundred atoms extending over several tens of ps. Applications in many different areas (structure and phase stability, mechanical and dynamical properties, liquids, glasses and quasicrystals, magnetism and magnetic nanostructures, semiconductors and insulators, surfaces, interfaces and thin films, chemical reactions, and catalysis) are reviewed. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008

Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

Physical Review B

XPS characterisation of in situ treated lanthanum oxide and hydroxide using tailored charge referencing and peak fitting procedures

Model calculations on a flat-plate solar heat collector with integrated solar cells

Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based periodic density functional theory. A 5×5 surface unit cell has been adopted to study single and multiple adsorptions of H atoms. Binding and barrier energies for sequential sticking have been computed for a number of configurations involving adsorption on top of carbon atoms. We find that binding energies per atom range from ∼0.8 to ∼1.9 eV, with barriers to sticking in the range 0.0–0.15 eV. In addition, depending on the number and location of adsorbed hydrogen atoms, we find that magnetic structures may form in which spin density localizes on a 3×3R30° sublattice and that binding (barrier) energies for sequential adsorption increase (decrease) linearly with the site-integrated magnetization. These results can be rationalized with the help of the valence-bond resonance theory of planar π conjugated systems and suggest that preferential sticking due to barrierless adsorption is limited to formation of hydrogen pairs.

/pdf/understanding-adsorption-of-hydrogen-atoms-on-graphene-23k4psj7j2.pdf

Understanding adsorption of hydrogen atoms on graphene.

Detailed atomistic insight into the β″ phase in Al–Mg–Si alloys

The crystal structure and thermodynamic stability of a number of proposed models for the inclusion of Ti in NaAlH4 have been calculated by employing density functional theory in the generalized gradient approximation. It was shown that the least unfavorable location of Ti is close to the surface, replacing Al in the host lattice. Intricate complexation is simulated around the included Ti atom, and the preferred coordination number of H around Ti is eight. The Ti content was varied by the supercell approach, and even at 3 mol % Ti the resulting cell parameters were predicted to be significantly changed from the pure alanate. In addition, the most stable configurations were found to be thermodynamically metastable compared to the pure alanate and Ti standard state phases, and an ordered doped phase with significant bulk Ti content is thus ruled out by this study. It is proposed that Ti most probably works as a catalyst, situated at the surface of the alanate.

Ole Martin Løvvik

Papers

XPS characterisation of in situ treated lanthanum oxide and hydroxide using tailored charge referencing and peak fitting procedures

Model calculations on a flat-plate solar heat collector with integrated solar cells

Understanding adsorption of hydrogen atoms on graphene.

Detailed atomistic insight into the β″ phase in Al–Mg–Si alloys

Density functional calculations of Ti-enhanced NaAlH4