Anharmonic Vibrational Eigenfunctions and Infrared Spectra from Semiclassical Molecular Dynamics

We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power spectra by computing first the vibrational eigenfunctions as a linear combination of harmonic states, and then the oscillator strengths associated to the vibrational transitions. We test the approach against a 1D Morse potential and apply it to the water molecule with results in excellent agreement with discrete variable representation quantum benchmarks. The method does not require any grid calculations and it is directly extendable to high dimensional systems. The usual exponential scaling of the basis set size with the dimensionality of the system can be avoided by means of an appropriate truncation scheme. Furthermore, the approach has the advantage to provide IR spectra beyond the harmonic approximation without losing the possibility of an intuitive assignment of absorption peaks in terms of normal modes of vibration

An Effective Semiclassical Approach to IR Spectroscopy

We present a novel approach to calculate molecular IR spectra based on semiclassical molecular dynamics. The main advance from a previous semiclassical method [M. Micciarelli, R. Conte, J. Suarez, M. Ceotto J. Chem. Phys. 149, 064115 (2018)] consists in the possibility to avoid state-to-state calculations making applications to systems characterized by sizable densities of vibrational states feasible. Furthermore, this new method accounts not only for positions and intensities of the several absorption bands which make up the IR spectrum, but also for their shapes. We show that accurate semiclassical IR spectra including quantum effects and anharmonicities for both frequencies and intensities can be obtained starting from semiclassical power spectra. The approach is first tested against the water molecule, and then applied to the 10-atom glycine aminoacid

Succeeding in Innovation: Key Insights on the Role of R&D and Technological Acquisition Drawn from Company Data

This paper discusses the relationship between a company's investment in innovation and its success in introducing new product and/or process innovations. In doing so, this analysis departs from the standard approach which puts forward a homogenous R&D-based knowledge production function by introducing different types of innovation investments (R&D and technology acquisition) for different sets of companies. Using the Community Innovation Survey (CIS) dataset comprising more than 3000 Italian manufacturing companies, the econometric analysis adopts a set of techniques which allows to control for the sample selection, endogeneity and simultaneity problems which arise when dealing with CIS data. The main findings are summarised as follows: (1) beyond the acknowledged effect of R&D in increasing the probability of success of product innovation, a larger-than-expected role is played by technology acquisition in the innovation process; (2) the relative importance of R&D and technology acquisition varies significantly across different types of companies where crucial dimensions of analysis are company size and the technological domain of a sector

An experimental investigation into queueing behavior

We conduct an experiment meant to explore the factors driving customers' decisions in a queueing system. Under different time allowance conditions, the experimental subjects are asked to join one of two queues that differ in their length, server speed, and entry fee. We investigate some aspects of a queue on which subjects base their decision and what is the effect of time pressure on their decision criteria. We find that only a proportion of subjects behave rationally and use the relevant information efficiently. The size of this proportion increases when time limitation is relaxed. The rest of the subjects seem to adopt a rule of thumb that ignores the information on server speed and follows the shorter queue. Consequently, these subjects use less time than rational types when making their decisions. Furthermore, time pressure harms decision performance since the presence of time limitation stresses a great deal of subjects and causes them to use time inefficiently

Artificial diagnosis of sensory taints due to brettanomyces spp. contamination in Valpolicella wines

Diagnosis and intervention to avoid Brett taints in the product can be a time-consuming task for the enologist in large production facilities and an instrumental and automated detection systems assisting the local expert technician would be desirable. This paper investigates whether electronic noses, which have been tested in other wine making and classification tasks, can be of use in detecting Brett taints in Valpolicella wines

One or many knowledge production functions? Mapping innovative activity using microdata

This paper discusses the determinants of three alternative measures of innovative output by looking at firm's own formal R&D activities and at the acquisition of external technology (TA) in its embodied and disembodied components. These input-output relationships are also discussed by distinguishing between small and large firms and those belonging to low-tech and high-tech sectors. The empirical analysis focuses on the Italian industrial sector over the period 1998-2000, using a subsample of 2,949 firms from the third European Community Innovation Survey (CIS 3). A bivariate probit analysis framework is used to investigate the determinants of product and process innovations, while truncated regressions are used to discuss innovation intensity. This paper also discusses an alternative test procedure that permits an extension of Cragg's test in the analysis of survey data with weighted observations. Results show that R&D is strictly linked to product innovation, while TA is crucial in fostering process innovation; however, both inputs increase a firm's innovative intensity. Significant evidence is also found that small firms and firms belonging to low-tech sectors rely more on the acquisition of external technologies and on cooperation agreements, while larger firms in high-tech sectors rely more on their own formal R&D

Parkinson's disease: autoimmunity and neuroinflammation

Parkinson's disease is a neurodegenerative disease that causes the death of dopaminergic neurons in the substantia nigra. The resulting dopamine deficiency in the basal ganglia leads to a movement disorder that is characterized by classical parkinsonian motor symptoms. Parkinson's disease is recognized as the most common neurodegenerative disorder after Alzheimer's disease. PD ethiopathogenesis remains to be elucidated and has been connected to genetic, environmental and immunologic conditions. The past decade has provided evidence for a significant role of the immune system in PD pathogenesis, either through inflammation or an autoimmune response. Several autoantibodies directed at antigens associated with PD pathogenesis have been identified in PD patients. This immune activation may be the cause of, rather than a response to, the observed neuronal loss. Parkinsonian motor symptoms include bradykinesia, muscular rigidity and resting tremor. The non-motor features include olfactory dysfunction, cognitive impairment, psychiatric symptoms and autonomic dysfunction. Microscopically, the specific degeneration of dopaminergic neurons in the substantia nigra and the presence of Lewy bodies, which are brain deposits containing a substantial amount of α-synuclein, have been recognized. The progression of Parkinson's disease is characterized by a worsening of motor features; however, as the disease progresses, there is an emergence of complications related to long-term symptomatic treatment. The available therapies for Parkinson's disease only treat the symptoms of the disease. A major goal of Parkinson's disease research is the development of disease-modifying drugs that slow or stop the neurodegenerative process. Drugs that enhance the intracerebral dopamine concentrations or stimulate dopamine receptors remain the mainstay treatment for motor symptoms. Immunomodulatory therapeutic strategies aiming to attenuate PD neurodegeneration have become an attractive option and warrant further investigation

Risultati del trattamento chirurgico del varicocele nella infertilità maschile

To evaluate the results of surgical treatment of varicocele on infertile men, especially regarding sperm count, 245 patients, surgically treated from 1993 to 2003, were evaluated. Patients underwent to ligature and section of the pampiniform plexus, throught the subinguinal approach and local anaesthesia. At the follow-up (3-6-12 months) an improvement of sperm count was relieved in 79.5% of patients and the incidence of complications and relapses was of 3.7% and 1.2%, respectively. The Authors stress the efficacy of surgical treatment of varicocele in male infertility and hold the subinguinal approach as an effective treatment, minimally invasive and low cost

Walking Through the Method Zoo: Does Higher Education Really Meet Software Industry Demands?

Software engineering educators are continually challenged by rapidly evolving concepts, technologies, and industry demands. Due to the omnipresence of software in a digitalized society, higher education institutions (HEIs) have to educate the students such that they learn how to learn, and that they are equipped with a profound basic knowledge and with latest knowledge about modern software and system development. Since industry demands change constantly, HEIs are challenged in meeting such current and future demands in a timely manner. This paper analyzes the current state of practice in software engineering education. Specifically, we want to compare contemporary education with industrial practice to understand if frameworks, methods and practices for software and system development taught at HEIs reflect industrial practice. For this, we conducted an online survey and collected information about 67 software engineering courses. Our findings show that development approaches taught at HEIs quite closely reflect industrial practice. We also found that the choice of what process to teach is sometimes driven by the wish to make a course successful. Especially when this happens for project courses, it could be beneficial to put more emphasis on building learning sequences with other courses