The donor OH stretching–libration dynamics of hydrogen-bonded methanol dimers in cryogenic matrices

FTIR spectra of the methanol dimer trapped in neon matrices are presented.</p

Recent aspects on outcomes in geriatric fracture patients

As the population ages, the number of fragility fractures is expected to increase dramatically. These injuries are frequently associated with less than satisfactory outcomes. Many of the patients experience adverse events or death, and few regain their pre-injury functional status. Many also lose their independence as a result of their fracture. This manuscript will explore problems and some potential solutions to evaluate the outcomes of geriatric fracture care. Specific, system-wide, and societal concerns will be discussed. Limited suggestions will be made for future steps to improve outcomes assessment

Visual Text Correction

Videos, images, and sentences are mediums that can express the same semantics. One can imagine a picture by reading a sentence or can describe a scene with some words. However, even small changes in a sentence can cause a significant semantic inconsistency with the corresponding video/image. For example, by changing the verb of a sentence, the meaning may drastically change. There have been many efforts to encode a video/sentence and decode it as a sentence/video. In this research, we study a new scenario in which both the sentence and the video are given, but the sentence is inaccurate. A semantic inconsistency between the sentence and the video or between the words of a sentence can result in an inaccurate description. This paper introduces a new problem, called Visual Text Correction (VTC), i.e., finding and replacing an inaccurate word in the textual description of a video. We propose a deep network that can simultaneously detect an inaccuracy in a sentence, and fix it by replacing the inaccurate word(s). Our method leverages the semantic interdependence of videos and words, as well as the short-term and long-term relations of the words in a sentence. In our formulation, part of a visual feature vector for every single word is dynamically selected through a gating process. Furthermore, to train and evaluate our model, we propose an approach to automatically construct a large dataset for VTC problem. Our experiments and performance analysis demonstrates that the proposed method provides very good results and also highlights the general challenges in solving the VTC problem. To the best of our knowledge, this work is the first of its kind for the Visual Text Correction task

The effect of hydrogen bonding on torsional dynamics: A combined far-infrared jet and matrix isolation study of methanol dimer.

The effect of strong intermolecular hydrogen bonding on torsional degrees of freedom is investigated by far-infrared absorption spectroscopy for different methanol dimer isotopologues isolated in supersonic jet expansions or embedded in inert neon matrices at low temperatures. For the vacuum-isolated and Ne-embedded methanol dimer, the hydrogen bond OH librational mode of the donor subunit is finally observed at ∼560 cm(-1), blue-shifted by more than 300 cm(-1) relative to the OH torsional fundamental of the free methanol monomer. The OH torsional mode of the acceptor embedded in neon is observed at ∼286 cm(-1). The experimental findings are held against harmonic predictions from local coupled-cluster methods with single and double excitations and a perturbative treatment of triple excitations [LCCSD(T)] and anharmonic. VPT2 corrections at canonical MP2 and density functional theory (DFT) levels in order to quantify the contribution of vibrational anharmonicity for this important class of intermolecular hydrogen bond vibrational motion

JET-FTIR-SPECTROSCOPY OF PYRROLE CLUSTERS

Author Institution: Institut fur Physikalische Chemie, Universitat Gottingen, Tammannstr. 6, D-37077 Gottingen, GermanyJet-FTIR spectroscopy is a powerful technique to investigate small hydrogen bonded clusters} \textbf{118}, 2001, 331--359.}. The filet-jet-spectrometer combines a $600\times0.2$\,mm\textsuperscript{2} slit nozzle with a commercial FTIR-instrument} \textbf{219}, 2005, 379--388.}.\\ Pyrrole is a five-membered heterocyclic aromat with hydrogen bond donor (N--H) and acceptor ($\pi$-system) functionalities. Weak \mbox{N--H$\cdots\pi$} hydrogen bonds} \textbf{108}, 2004, 6953--6967.} play an important role in biological systems. Therefore, weakly bound aggregates of pyrrole and some of its methylated derivatives have been systematically characterised by the filet-jet-spectroscopy.\\ In pyrrole-2-carboxaldehyde, the additional carbonyl group offers a better hydrogen bond acceptor site and leads to the formation of more conventional N--H$\cdots$O hydrogen bonds. Its dimer has therefore been investigated as a small model system for hydrogen bonding in peptides

PROPERTIES OF SIZE SELECTED SODIUM DOPED SOLVENT CLUSTERS

Author Institution: Max-Planck-Institut fur Dynamik und Selbstorganisation, Bunsenstr. 10, D-37073 Gottingen, Germany; Institut fur Physikalische Chemie, Universitat Gottingen, Tammannstr. 6, D-37077 Gottingen, GermanyThe properties of hydrogen bonded solvent clusters are investigated with a size selective molecular beam experiment. The doped solvent clusters were generated in a continuous supersonic pinhole expansion and were photoionized by a tunable dye laser system, follwed by mass analysis in a reflectron time-of-flight mass spectrometer.\\ Sodium doped ammonia clusters show a strong size dependence of the ionization potential (IP). It decreases with the size of the clusters} \textbf{122}, 2005, 134301.}. The IPs of sodium doped water clusters $\mathrm{Na(H_2O)_n}$ only show a size dependent decrease for clusters up to n=4. For larger clusters a constant IP is found} \textbf{67}, 1991, 1767-1770.}.\\ The IPs provide important information on the cluster structures. Currently, size selective properties of sodium doped methanol clusters are being investigated, to learn more about the structures of these clusters and the solvated electrons.\

Osteoporosis drug treatment: duration and management after discontinuation. A position statement from the SVGO/ASCO.

Antiosteoporotic drugs are recommended in patients with fragility fractures and in patients considered to be at high fracture risk on the basis of clinical risk factors and/or low bone mineral density. As first-line treatment most patients are started with an antiresorptive treatment, i.e. drugs that inhibit osteoclast development and/or function (bisphosphonates, denosumab, oestrogens or selective oestrogen receptor modulators). In the balance between benefits and risks of antiresorptive treatment, uncertainties remain regarding the optimal treatment duration and the management of patients after drug discontinuation. Based on the available evidence, this position statement will focus on the long-term management of osteoporosis therapy, formulating decision criteria for clinical practice

The furan microsolvation blind challenge for quantum chemical methods: First steps

© 2018 Author(s). Herein we present the results of a blind challenge to quantum chemical methods in the calculation of dimerization preferences in the low temperature gas phase. The target of study was the first step of the microsolvation of furan, 2-methylfuran and 2,5-dimethylfuran with methanol. The dimers were investigated through IR spectroscopy of a supersonic jet expansion. From the measured bands, it was possible to identify a persistent hydrogen bonding OH-O motif in the predominant species. From the presence of another band, which can be attributed to an OH-π interaction, we were able to assert that the energy gap between the two types of dimers should be less than or close to 1 kJ/mol across the series. These values served as a first evaluation ruler for the 12 entries featured in the challenge. A tentative stricter evaluation of the challenge results is also carried out, combining theoretical and experimental results in order to define a smaller error bar. The process was carried out in a double-blind fashion, with both theory and experimental groups unaware of the results on the other side, with the exception of the 2,5-dimethylfuran system which was featured in an earlier publication

Orthogeriatric care pathway: a prospective survey of impact on length of stay, mortality and institutionalisation

Introduction: Care pathways for elderly hip fracture patients are increasingly implemented but there has been only limited evaluation of their use. Our objective was to investigate the impact of such a care pathway on the use of healthcare resources and on patients' outcomes. Materials and methods: The prospective survey covered 493 hip fracture patients 65years of age or older that were treated either before "Usual Care=(UC)” or after "Co-Managed-Care=(CMC)” implementation of the care pathway. Primary outcome was length of stay (LoS). Secondary outcomes were 1-year mortality and change in residential status from prefracture baseline to 1-year after surgery. Data were analysed by descriptive and interferential statistics and adjustment for baseline differences amongst the two patient groups was done. Results: Patients in the CMC sample had more preexisting comorbidities (CCI 2.5 versus 2.1). Prior to the fracture, a larger proportion amongst them needed help in ADL (49 versus 26%), and they were more likely to reside in a nursing home (36 versus 29%). Prefracture mobility status was equal in both samples. In the CMC sample LoS was significantly shorter (LoS 8.6 versus 11.3days, p<0.01) and patients were less likely to experience a complication (59 vs 73%, p<0.01) while being in the hospital. There was no significant difference in 1-year mortality or in change of residential status. Conclusions: A care pathway for elderly hip fracture patients allowed decreased LoS without affecting mortality or change of residential status 1year after fracture compared to prefracture baseline