We have developed a new reactive force field, ReaxFF, for use in molecular dynamics (MD) simulations to investigate the structures and reactive dynamics of complex metal oxide catalysts. The parameters in ReaxFF are derived directly from QM and have been validated to provide reasonable accuracy for a wide variety of reactions. We report the use of ReaxFF to study the activation and conversion of p

New measurements of radiative lifetimes of four 3d65s levelsin Fe II at about 10 eV are presented along with absolute oscillator strengths for twenty 4p-5s transitions involving the four levels. The experimental measurements are compared with two different sets oftheoretical calculations. The lines are of particular interest in the modeling of HLyalpha pumped fluorescence of Fe II in astrophysical

[abstract missing]

The filtering, prediction and smoothing problems as well as the linear quadratic control problems can very generally be formulated as operator equations using basic linear algebra. The equations are of Fredholm type II and difficult to solve directly. It is shown how the operator can be factorized into two Volterra operators using a matrix Riccati equation. Recursive solution of these triangular o

A derivation for a polarized CCFM evolution equation which is suitable to describe the scaling behavior of the unintegrated polarized gluon density is given. We discuss the properties of this polarized CCFM equation and compare it to the standard CCFM equation in the unpolarized case.

In the narrow offshore border zone between Germany and Denmark, 550 km of high-density 3.5-kHz subbottom seismic reflection profiles were recorded within a 70-km(2) area in order to reconstruct the seismic stratigraphy of late Pleistocene to early Holocene lacustrine and fluvial environments. Using detailed line drawings, seismic facies analyses and a hierarchy of bounding surfaces, a depositional

Estimates of viability as measured by vital staining with fluorescein diacetate (FDA) were carried out on freshly isolated and partially aged (16-h-old) B. vulgaris and H. vulgare mesophyll protoplasts following irradiation with UV-B. Damage to the photosynthetic system by UV-B was determined by delayed light emission (DLE). In the case of freshly isolated protoplasts Beta was .apprx. 30% more sus

It is shown that in water of finite depth, the surface profile eta of a periodic traveling wave uniquely determines the corresponding flow in the body of the fluid. This holds for rotational flow as long as the vorticity function gamma(psi) satisfies the condition gamma'(psi) max(xis an element ofR) eta(2)(x) < pi(2). This condition is also shown to be sharp.

Recension av Kerstin Arcadius, Museum på svenska. Länsmuseerna och kulturhistorien.

Popular Abstract in Swedish Fritidsaktiviteter bland personer med reumatoid artrit. Vad predikterar och hur mäter man? Fritidsaktiviteter ansågs redan i antikens Grekland leda till inre tillfredsställelse, mening och värde i livet. De genomfördes enbart för sin egen skull och utan tanke på belöning. I början av 1900-talet kunde fritidsaktiviteter endast genomföras av de personer som inte behövde Leisure Activities in Rheumatoid Arthritis. Associated Factors and Assessment. Leisure activities were considered to give intrinsic pleasure, meaning and value to life already in ancient Greek. It was also performed for its own sake and not by consideration of any external rewards. In the beginning of the 20th century leisure was only possible for wealthy people who could occupy themselves with n

Popular Abstract in Swedish Låg temperatur begränsar i stor utsträckning överlevnad och expansion av vegetation. Under senare år har samverkan mellan låg temperatur och hög instrålning, som leder till försämrad fotosynteseffektivitet, rönt stor uppmärksamhet. I denna avhandling tillämpas nya metoder för att relatera rumsliga variationer i temperatur och instrålning till fotosynteseffektivitet ochLow temperature has a large impact on the survival and distribution of plants. Interactive effects with high irradiance lead to cold-induced photoinhibition, which may impact on the establishment and growth of tree seedlings. In this thesis, novel approaches are applied for relating the spatial variability in low temperature and irradiance to photosynthetic performance and growth of tree seedlings