Elective transfemoral amputation and simultaneous implantation of a transcutaneous osseointegrated prosthesis stem as salvage treatment after knee joint arthrodesis with poor function: A case report.

Background: Surgical reconstruction of anterior cruciate ligament ruptures is a well-established procedure, and although it is for the vast majority of patients without severe complications, total knee joint arthroplasty, arthrodesis of the knee, and finally transfemoral amputation have to be considered in the worst-case scenario.

The Case: We report a case of a patient with a 13-year history of recurrent failure after anterior cruciate ligament reconstruction. She claimed she had severely impaired mobility secondary to a knee joint arthrodesis an Ilizarov circular frame 2 years ago and chronic immobilizing pain, making a permanent medication with opioids necessary.

Motor, cognitive and mobility deficits in 1000 geriatric patients: protocol of a quantitative observational study before and after routine clinical geriatric treatment - the ComOn-study.

Background: Motor and cognitive deficits and consequently mobility problems are common in geriatric patients. The currently available methods for diagnosis and for the evaluation of treatment in this vulnerable cohort are limited. The aims of the ComOn (COgnitive and Motor interactions in the Older populatioN) study are (i) to define quantitative markers with clinical relevance for motor and cognitive deficits, (ii) to investigate the interaction between both motor and cognitive deficits and (iii) to assess health status as well as treatment outcome of 1000 geriatric inpatients in hospitals of Kiel (Germany), Brescia (Italy), Porto (Portugal), Curitiba (Brazil) and Bochum (Germany).

Implementation of the Bethe-Salpeter equation in the TURBOMOLE program.

A software update solving the Bethe-Salpeter equation (BSE) is reported for the ESCF module of the TURBOMOLE program for the theoretical description of electronically excited states of atoms and molecules. A resolution-of-the-identity (RI) approximation is used for all two-electron electron-repulsion integrals that are required for solving the equation. Symmetry is utilized for the point group D and its subgroups, and the BSE approach can be applied in either a spin-restricted or a spin-unrestricted Kohn-Sham formalism.

Approaching Phosphorescence Lifetimes in Solution: The Two-Component Polarizable-Embedding Approximate Coupled-Cluster Method.

Theoretical description of phosphorescence lifetimes in the condensed phase requires a method that takes into account both spin-orbit coupling and solvent-solute interactions. To obtain such a method, we have coupled our recently developed two-component coupled-cluster method with singles and approximated doubles to a polarizable environment. With this new method, we investigate how different solvents effect the electronic phosphorescence energies and lifetimes of 4H-pyran-4-thione.

Communication: A simplified coupled-cluster Lagrangian for polarizable embedding.

A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.

Description of spin-orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory.

A generalization of the approximated coupled-cluster singles and doubles method and the algebraic diagrammatic construction scheme up to second order to two-component spinors obtained from a relativistic Hartree-Fock calculation is reported. Computational results for zero-field splittings of atoms and monoatomic cations, triplet lifetimes of two organic molecules, and the spin-forbidden part of the UV/Vis absorption spectrum of tris(ethylenediamine)cobalt(III) are presented.

Solvatochromic shifts of Br₂ and I₂ in water cages of type 5¹², 5¹²6², 5¹²6³, and 5¹²6⁴.

Despite the relatively small size of molecular bromine and iodine, the physicochemical behavior in different solvents is not yet fully understood, in particular when excited-state properties are sought. In this work, we investigate isolated halogen molecules trapped in clathrate hydrate cages. Relativistic supermolecular calculations reveal that the environment shift to the excitation energies of the (nondegenerate) states 3Πu and 1Πu lie within a spread of 0.

Conductor-like screening model for relaxed excited states: Implementation in the semiempirical method MSINDO.

Two approaches to treat solvent polarization and reorientation effects for excited states of molecules and surfaces have been implemented in the recently developed MSINDO-sCIS method (Gadaczek, Krause, Hintze, Bredow, J. Chem. Theory Comput.

Communication: two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation.

Within the framework of density-functional theory, the correlation energy is computed in the random-phase approximation (RPA) using spinors obtained from a two-component relativistic Kohn-Sham calculation accounting for spin-orbit interactions. Ring-coupled-cluster equations are solved to obtain the two-component RPA correlation energy. Results are presented for the hydrides of the halogens Br, I, and At as well as of the coinage metals Cu, Ag, and Au, based on two-component relativistic exact-decoupling Kohn-Sham calculations.

Analytical Gradients for the MSINDO-sCIS and MSINDO-UCIS Method: Theory, Implementation, Benchmarks, and Examples.

Analytical expressions for the sCIS (scaled configuration interaction singles) and UCIS (unrestricted CIS) energy gradients are presented for the semiempirical method MSINDO. The theoretical background of the derivation of the analytical gradients is presented, and the implementation into the MSINDO program package is described. The computational efficiency of the underlying Z-vector method is greatly enhanced by making use of the transpose-free quasiminimal residual (TFQMR) algorithm.

Deletion of psbJ leads to accumulation of Psb27-Psb28 photosystem II complexes in Thermosynechococcus elongatus.

The life cycle of Photosystem II (PSII) is embedded in a network of proteins that guides the complex through biogenesis, damage and repair. Some of these proteins, such as Psb27 and Psb28, are involved in cofactor assembly for which they are only transiently bound to the preassembled complex. In this work we isolated and analyzed PSII from a ΔpsbJ mutant of the thermophilic cyanobacterium Thermosynechococcus elongatus.

MSINDO-sCIS: A New Method for the Calculation of Excited States of Large Molecules.

Theoretical background, parametrization, and performance of the semiempirical configuration interaction singles (CIS) method MSINDO-sCIS designed for the calculation of optical spectra of large organic molecules are presented. The CIS Hamiltonian is modified by scaling of the Coulomb and exchange integrals and a semiempirical correction. For a recently proposed benchmark set of 28 medium-sized organic molecules, vertical excitation energies for singlet and triplet states are calculated and statistically evaluated.

TANDEM: Communication training for informal caregivers of people with dementia.

Objectives: Dementia increasingly diminishes the ability to communicate. We aimed to develop and evaluate a psychosocial intervention program that focuses on communication in dementia care. This was intended to enhance the quality of life (QoL) of people with dementia and to reduce the burden on their informal caregivers.