A new charge-transfer complex in UHV co-deposited tetramethoxypyrene and tetracyanoquinodimethane

UHV-deposited films of the mixed phase of tetramethoxypyrene and tetracyanoquinodimethane (TMP1-TCNQ1) on gold have been studied using ultraviolet photoelectron spectroscopy (UPS), X-ray-diffraction (XRD), infrared (IR) spectroscopy and scanning tunnelling spectroscopy (STS). The formation of an intermolecular charge-transfer (CT) compound is evident from the appearance of new reflexes in XRD (d1= 0.894 nm, d2= 0.677 nm). A softening of the CN stretching vibration (red-shift by 7 cm-1) of TCNQ is visible in the IR spectra, being indicative of a CT of the order of 0.3e from TMP to TCNQ in the complex. Characteristic shifts of the electronic level positions occur in UPS and STS that are in reasonable agreement with the prediction of from DFT calculations (Gaussian03 with hybrid functional B3LYP). STS reveals a HOMO-LUMO gap of the CT complex of about 1.25 eV being much smaller than the gaps (>3.0 eV) of the pure moieties. The electron-injection and hole-injection barriers are 0.3 eV and 0.5 eV, respectively. Systematic differences in the positions of the HOMOs determined by UPS and STS are discussed in terms of the different information content of the two methods.Comment: 20 pages, 6 figure

Daily travel behavior: Lessons from a week-long survey for the extraction of human mobility motifs related information *

ABSTRACT Multi-agent models for simulating the mobility behavior of the urban population are gaining momentum due to increasing computing power. Such models pose high demands in terms of input data in order to be reliably able to match real world behavior. To run the models a synthetic population mirroring typical mobility demand needs to be generated based on real world observations. Traditionally this is done using travel diary surveys, which are costly (and hence have relatively low sample size) and focus mainly on trip choice rather than on activities for an entire day. Thus in this setting the generation of synthetic populations either relies on resampling identical activity chains or on imposing independence of various trips occurring during the day. Both * Acknowledgments: This research was partially funded by the EMPORA project (financed by the Austrian KLIEN). Travel survey data has been made available from Verband Region Stuttgart which is gratefully acknowledged. Permission to make digital or hard copies of all or part of this work for personal or classroom use is granted without fee provided that copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. Copyrights for components of this work owned by others than ACM must be honored. Abstracting with credit is permitted. To copy otherwise, or republish, to post on servers or to redistribute to lists, requires prior specific permission and/or a fee. Request permissions from [email protected]. UrbComp13, August 11-14, 2013, Chicago, Illinois, USA. Copyright c 2013 ACM 978-1-4503-2331-4/13/08...$ 15.00 assumptions are not realistic. Using Call Detail Records (CDRs) it has been found that individual daily movement uses only a small number of movement patterns. These patterns, termed motifs, appear stably in many different cities, as has been shown for both CDR data as well as travel diaries. In this paper the relation between these motifs and other mobility related quantities like the distribution of travel distances and times as well as mode choice is investigated. Additionally transition probabilities both for motifs (relevant for multi-day simulations) and mode transitions are discussed. The main finding is that while some of the characteristics seem to be unrelated to motifs, others such as mode choice exhibit strong correlations which could improve the provision of synthetic populations for multi-agent models. Thus the results in this paper are seen as one step further towards the creation of realistic (with respect to mobility behavior) synthetic populations for multi-agent models in order to analyze the performance of multi-modal transportation systems or disease spreading in urban areas

MATSim Model Vienna: Analyzing the Socioeconomic Impacts for Different Fleet Sizes and Pricing Schemes of Shared Autonomous Electric Vehicles

Shared Autonomous Electric Vehicles (SAEVs) are expected to enter the transportation market in the upcoming decades. In this paper, we describe the preparation of a MATSim model for Vienna in which we add this new service as a new transportation mode. We simulate different pricing schemes for various SAEV fleet sizes and analyze their impacts. Our focus is on the impacts in regards of socioeconomic heterogeneity. One main finding of our paper is that the number of SAEV trips does not necessarily decrease for higher fares. It is instead the average travel time of SAEV rides which decreases if the service gets more expensive. Our simulation results for higher pricing schemes show that many people switch from bike or walk mode to SAEV. Public transport is also highly cannibalized by this new service regardless of the price, whereas SAEVs would always replace no more than 10% of car trips. SAEVs help reduce travel times significantly. People who do not have a car available in their household experience the greatest savings in travel time. A similar high share of SAEV trips is done by people older than 35 years. In regards of gender, our results reveal that women tend to use SAEVs for shorter trips

The GOBLET training portal: A global repository of bioinformatics training materials, courses and trainers

Summary: Rapid technological advances have led to an explosion of biomedical data in recent years. The pace of change has inspired new collaborative approaches for sharing materials and resources to help train life scientists both in the use of cutting-edge bioinformatics tools and databases and in how to analyse and interpret large datasets. A prototype platform for sharing such training resources was recently created by the Bioinformatics Training Network (BTN). Building on this work, we have created a centralized portal for sharing training materials and courses, including a catalogue of trainers and course organizers, and an announcement service for training events. For course organizers, the portal provides opportunities to promote their training events; for trainers, the portal offers an environment for sharing materials, for gaining visibility for their work and promoting their skills; for trainees, it offers a convenient one-stop shop for finding suitable training resources and identifying relevant training events and activities locally and worldwide

From segment to somite: segmentation to epithelialization analyzed within quantitative frameworks

One of the most visually striking patterns in the early developing embryo is somite segmentation. Somites form as repeated, periodic structures in pairs along nearly the entire caudal vertebrate axis. The morphological process involves short- and long-range signals that drive cell rearrangements and cell shaping to create discrete, epithelialized segments. Key to developing novel strategies to prevent somite birth defects that involve axial bone and skeletal muscle development is understanding how the molecular choreography is coordinated across multiple spatial scales and in a repeating temporal manner. Mathematical models have emerged as useful tools to integrate spatiotemporal data and simulate model mechanisms to provide unique insights into somite pattern formation. In this short review, we present two quantitative frameworks that address the morphogenesis from segment to somite and discuss recent data of segmentation and epithelialization

Associations of CDH1 germline variant location and cancer phenotype in families with hereditary diffuse gastric cancer (HDGC)

INTRODUCTION: Hereditary diffuse gastric cancer (HDGC) is a cancer syndrome associated with variants in E-cadherin (CDH1), diffuse gastric cancer and lobular breast cancer. There is considerable heterogeneity in its clinical manifestations. This study aimed to determine associations between CDH1 germline variant status and clinical phenotypes of HDGC. METHODS: One hundred and fifty-two HDGC families, including six previously unreported families, were identified. CDH1 gene-specific guidelines released by the Clinical Genome Resource (ClinGen) CDH1 Variant Curation Expert Panel were applied for pathogenicity classification of truncating, missense and splice site CDH1 germline variants. We evaluated ORs between location of truncating variants of CDH1 and incidence of colorectal cancer, breast cancer and cancer at young age (gastric cancer at \u3c40 or breast cancer \u3c50 years of age). RESULTS: Frequency of truncating germline CDH1 variants varied across functional domains of the E-cadherin receptor gene and was highest in linker (0.05785 counts/base pair; p=0.0111) and PRE regions (0.10000; p=0.0059). Families with truncating CDH1 germline variants located in the PRE-PRO region were six times more likely to have family members affected by colorectal cancer (OR 6.20, 95% CI 1.79 to 21.48; p=0.004) compared with germline variants in other regions. Variants in the intracellular E-cadherin region were protective for cancer at young age (OR 0.2, 95% CI 0.06 to 0.64; p=0.0071) and in the linker regions for breast cancer (OR 0.35, 95% CI 0.12 to 0.99; p=0.0493). Different CDH1 genotypes were associated with different intracellular signalling activation levels including different p-ERK, p-mTOR and β-catenin levels in early submucosal T1a lesions of HDGC families with different CDH1 variants. CONCLUSION: Type and location of CDH1 germline variants may help to identify families at increased risk for concomitant cancers that might benefit from individualised surveillance and intervention strategies

A Pilot Study Assessing the Potential Role of non-CD133 Colorectal Cancer Stem Cells as Biomarkers

Introduction: Over 50% of patients with colorectal cancer (CRC) will progress and/or develop metastases. Biomarkers capable of predicting progression, risk stratification and therapeutic benefit are needed. Cancer stem cells are thought to be responsible for tumor initiation, dissemination and treatment failure. Therefore, we hypothesized that CRC cancer stem cell markers (CRCSC) will identify a group of patients at high risk for progression