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Core excitation in O-3 localized to one of two symmetry-equivalent chemical bonds: Molecular alignment through vibronic coupling

Core excitation from terminal oxygen O-T in O-3 is shown to be an excitation from a localized core orbital to a localized valence orbital. The valence orbital is localized to one of the two equivalent chemical bonds. We experimentally demonstrate this with the Auger-Doppler effect which is observable when O-3 is core excited to the highly dissociative O(T)1S(-)17a(1)(1) state. Auger electrons emit

Accurate ab initio density fitting for multiconfigurational self-consistent field methods.

Using Cholesky decomposition and density fitting to approximate the electron repulsion integrals, an implementation of the complete active space self-consistent field (CASSCF) method suitable for large-scale applications is presented. Sample calculations on benzene, diaquo-tetra-mu-acetato-dicopper(II), and diuraniumendofullerene demonstrate that the Cholesky and density fitting approximations all

Nateglinide Improves Early Insulin Secretion and Controls Postprandial Glucose Excursions in a Prediabetic Population.

OBJECTIVE—The purpose of this study was to evaluate the metabolic effectiveness, safety, and tolerability of nateglinide in subjects with impaired glucose tolerance (IGT) and to identify a dose appropriate for use in a diabetes prevention study. RESEARCH DESIGN AND METHODS—This multicenter, double-blind, randomized, parallel-group, fixed-dose study of 8 weeks’ duration was performed in a total of

Current challenges of implementing anthropogenic land-use and land-cover change in models contributing to climate change assessments

Land-use and land-cover change (LULCC) represents one of the key drivers of global environmental change. However, the processes and drivers of anthropogenic land-use activity are still overly simplistically implemented in terrestrial biosphere models (TBMs). The published results of these models are used in major assessments of processes and impacts of global environmental change, such as the repo

PTPD : Predicting therapeutic peptides by deep learning and word2vec

Background In the search for therapeutic peptides for disease treatments, many efforts have been made to identify various functional peptides from large numbers of peptide sequence databases. In this paper, we propose an effective computational model that uses deep learning and word2vec to predict therapeutic peptides (PTPD).∗: Results Representation vectors of all k-mers were obtained through wor

On Whitham's conjecture of a highest cusped wave for a nonlocal dispersive equation

We consider the Whitham equation u t +2uu x +Lu x =0, where L is the nonlocal Fourier multiplier operator given by the symbol m(ξ)=tanh⁡ξ/ξ. G. B. Whitham conjectured that for this equation there would be a highest, cusped, travelling-wave solution. We find this wave as a limiting case at the end of the main bifurcation curve of P-periodic solutions, and give several qualitative properties of

Marker-based versus model-based radiostereometric analysis of total knee arthroplasty migration : a reanalysis with comparable mean outcomes despite distinct types of measurement error

Background and purpose — Pooling data of studies evaluating total knee arthroplasty migration using radiostereometric analysis (RSA) may be compromised when the RSA method used would influence estimated differences between groups. We therefore reanalyzed a marker-based RSA study with model-based RSA to assess possible limitations of each RSA method, including insert micromotions in modular TKA and

Sports participation and physical activity in adult Dutch and Swedish patients with severe haemophilia : A comparison between intermediate- and high-dose prophylaxis

INTRODUCTION: Differences in treatment and outcome have been reported for persons with haemophilia (PWH) on intermediate-dose (Dutch) and high-dose (Swedish) prophylaxis, but the potential influence of sports participation has not been considered.AIM: To compare sports participation and clinical outcome between adult Dutch and Swedish PWH.METHODS: Self-reported sports participation (type and frequ

D-Serine : The right or wrong isoform?

Only recently, d-amino acids have been identified in mammals. Of these, d-serine has been most extensively studied. d-Serine was found to play an important role as a neurotransmitter in the human central nervous system (CNS) by binding to the N-methyl-d-aspartate receptor (NMDAr), similar to glycine. Therefore, d-serine may well play a role in all physiological and pathological processes in which