NMR and NQR parameters of ethanol crystal

Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic plane-wave density functional theory are used. The crystal data from X-ray measurements, as well as the structures where either all atomic, or only hydrogen atom positions are optimized in the density functional theory are analyzed. These structural models are also studied by including the semi-empirical Van der Waals correction to the density functional theory. Infrared spectra of these five crystal models are calculated

Familial idiopathic normal pressure hydrocephalus

Idiopathic normal pressure hydrocephalus (iNPH) is a late-onset surgically alleviated, progressive disease. We characterize a potential familial subgroup of iNPH in a nation-wide Finnish cohort of 375 shunt-operated iNPH-patients. The patients were questionnaired and phone-interviewed, whether they have relatives with either diagnosed iNPH or disease-related symptomatology. Then pedigrees of all families with more than one iNPH-case were drawn. Eighteen patients (4.8%) from 12 separate pedigrees had at least one shunt-operated relative whereas 42 patients (11%) had relatives with two or more triad symptoms. According to multivariate logistic regression analysis, familial iNPH-patients had up to 3-fold risk of clinical dementia compared to sporadic iNPH patients. This risk was independent from diagnosed Alzheimer's disease and APOE epsilon 4 genotype. This study describes a familial entity of iNPH offering a novel approach to discover the potential genetic characteristics of iNPH. Discovered pedigrees offer an intriguing opportunity to conduct longitudinal studies targeting potential preclinical signs of iNPH. (C) 2016 Elsevier B.V. All rights reserved.Peer reviewe

A new potential for methylammonium lead iodide.

We present a new set of interatomic potentials for modelling methylammonium lead iodide. The potential model uses existing potentials for lead iodide and methylammonium, and new functions are fitted to enable these pre-existing potentials to be used together, while still being capable of modelling lead iodide and methylammonium iodide as separate materials. Fitting was performed using a combination of ab initio and experimental reference data. Our simulations are in agreement with experiment and reveal the short and long range ordering of the molecular cations and lead iodide octahedra

Cigarette smoking, cytochrome P4501A1 polymorphisms, and breast cancer among African-American and white women

INTRODUCTION: Previous epidemiologic studies suggest that women with variant cytochrome P4501A1 (CYP1A1) genotypes who smoke cigarettes are at increased risk for breast cancer. METHODS: We evaluated the association of breast cancer with CYP1A1 polymorphisms and cigarette smoking in a population-based, case–control study of invasive breast cancer in North Carolina. The study population consisted of 688 cases (271 African Americans and 417 whites) and 702 controls (285 African Americans and 417 whites). Four polymorphisms in CYP1A1 were genotyped using PCR/restriction fragment length polymorphism analysis: M1 (also known as CYP1A1*2A), M2 (CYP1A1*2C), M3 (CYP1A1*3), and M4 (CYP1A1*4) RESULTS: No associations were observed for CYP1A1 variant alleles and breast cancer, ignoring smoking. Among women who smoked for longer than 20 years, a modest positive association was found among women with one or more M1 alleles (odds ratio [OR] = 2.1, 95% confidence interval [CI] = 1.2–3.5) but not among women with non-M1 alleles (OR = 1.2, 95% CI = 0.9–1.6). Odds ratios for smoking longer than 20 years were higher among African-American women with one or more M3 alleles (OR = 2.5, 95% CI = 0.9–7.1) compared with women with non-M3 alleles (OR = 1.3, 95% CI = 0.8–2.2). ORs for smoking in white women did not differ appreciably based upon M2 or M4 genotypes. CONCLUSIONS: Cigarette smoking increases breast cancer risk in women with CYP1A1 M1 variant genotypes and in African-American women with CYP1A1 M3 variant genotypes, but the modifying effects of the CYP1A1 genotype are quite weak

Light-Activated Metal-Coordinated Supramolecular Complexes with Charge-Directed Self-Assembly

This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by publisher. To access the final edited and published work see http://dx.doi.org/10.1021/jp3121403Metal-coordinated materials are attractive for many applications including catalysis, sensing, and controlled release. Adenine and its derivatives have been widely used to generate many coordination complexes, polymers, and nanoparticles. However, few of these materials display fluorescence. Herein, we report fluorescent gold complexes and nanoclusters formed with adenosine, deoxyadenosine, AMP, and ATP, where the former two produced micrometer-sized particles and the latter two produced molecular clusters. Only weak fluorescence was produced with adenine, while no emission was observed with uridine, cytidine, or guanosine. We found that adding citrate and light exposure are two key factors to generate fluorescence, and their mechanistic roles have been explored. In all the products, the ratio between gold and adenine was determined to be 1:1 using UV–vis spectroscopy. Mass spectrometry showed clusters containing 2, 4, and 6 gold atoms in the gas phase. The fluorescence peak is around 470 nm for the AMP and ATP complex and 480 nm for the (deoxy)adenosine complexes. This work has provided a systematic approach to obtain fluorescent metal coordinated polymers and materials with tunable sizes, which will find applications in analytical chemistry, drug delivery, and imaging. The fundamental physical chemistry of these materials has been systematically explored.University of Waterloo || Canadian Foundation for Innovation || Ontario Ministry of Research & Innovation || Natural Sciences and Engineering Research Council |

Complete Result for Positronium Energy Levels at Order alpha^6 m

We have completed theoretical predictions for positronium energy levels through order alpha^6 m by the calculation of the spin independent, radiative recoil correction. This contribution is significant and amounts to 10.64 MHz for the 1S state. We further perform detailed comparison of theoretical predictions to experimental results for 1S-2S and 2S-2P transitions.Comment: 9 pages, 2 tables. Email: [email protected]