An optimized algebraic basis for molecular potentials

The computation of vibrational spectra of diatomic molecules through the exact diagonalization of algebraically determined matrixes based on powers of Morse coordinates is made substantially more efficient by choosing a properly adapted quantum-mechanical basis, specifically tuned to the molecular potential. A substantial improvement is achieved while still retaining the full advantage of the simplicity and numerical light-weightedness of an algebraic approach. In the scheme we propose, the basis is parameterized by two quantities which can be adjusted to best suit the molecular potential through a simple minimization procedure.Comment: 29 pages, 4 tables and 4 figures, latex. Sumbitted to J. Phys. Chem

Shift of Volatile Organic Compounds (VOCs) in Gluten-Free Hemp-Enriched Sourdough Bread: A Metabolomic Approach

Hemp seed flour represents a potential ingredient for protein enrichment of gluten-free bakery products, the nutritional value of which could be further increased by fermentation with sourdough or with beneficial lactic acid bacteria strains. In this study, a metabolomic approach was used to evaluate the effect of hemp seed flour addition and sourdough fermentation on the production of flavoring and health-related volatile organic compounds (VOCs) in a gluten-free bread. Multivariate analysis of VOCs provided an in-depth description of the effects of hemp seed flour addition and sourdough fermentation on flavoring and bioactive compounds. In particular, an increased concentration of antimicrobial compounds, a larger spectrum of bioactive VOCs and a typical flavoring profile was evidenced in comparison to standard products. Furthermore, an increase of fermentation metabolites was observed in comparison to a standard dough, relating to abundances of 2-butanone-3-hydroxy, acetic acid, ethanol, and 1,4-butanediol. This study provides new insights on the evolution of flavoring and bioactive hemp seed flour constituents during sourdough fermentation, evidencing their retention in baked goods, and describes a new approach that could guide the formulation of innovative, fermented food with enhanced nutritional value

Effects of axial torsion on sp carbon atomic nanowires

Ab-initio calculations within Density Functional Theory combined with experimental Raman spectra on cluster-beam deposited pure carbon films provide a consistent picture of sp-carbon chains stabilized by sp^3 or sp^2 terminations, the latter being sensitive to torsional strain. This unexplored effect promises many exciting applications since it allows one to modify the conductive states near the Fermi level and to switch on and off the on-chain pi-electron magnetism.Comment: in print in Phys Rev Let

Systematic Hydrogen‐Bond Manipulations To Establish Polysaccharide Structure–Property Correlations

A dense hydrogen‐bond network is responsible for the mechanical and structural properties of polysaccharides. Random derivatization alters the properties of the bulk material by disrupting the hydrogen bonds, but obstructs detailed structure–function correlations. We have prepared well‐defined unnatural oligosaccharides including methylated, deoxygenated, deoxyfluorinated, as well as carboxymethylated cellulose and chitin analogues with full control over the degree and pattern of substitution. Molecular dynamics simulations and crystallographic analysis show how distinct hydrogen‐bond modifications drastically affect the solubility, aggregation behavior, and crystallinity of carbohydrate materials. This systematic approach to establishing detailed structure–property correlations will guide the synthesis of novel, tailor‐made carbohydrate materials

Systematic Hydrogen‐Bond Manipulations To Establish Polysaccharide Structure–Property Correlations

A dense hydrogen‐bond network is responsible for the mechanical and structural properties of polysaccharides. Random derivatization alters the properties of the bulk material by disrupting the hydrogen bonds, but obstructs detailed structure–function correlations. We have prepared well‐defined unnatural oligosaccharides including methylated, deoxygenated, deoxyfluorinated, as well as carboxymethylated cellulose and chitin analogues with full control over the degree and pattern of substitution. Molecular dynamics simulations and crystallographic analysis show how distinct hydrogen‐bond modifications drastically affect the solubility, aggregation behavior, and crystallinity of carbohydrate materials. This systematic approach to establishing detailed structure–property correlations will guide the synthesis of novel, tailor‐made carbohydrate materials

TOWARDS MODELS OF REALISTIC COMPUTING MACHINES IN COMPUTER SCIENCE

The paper presents an approach to system modelling in design of both hardware and software systems. It is based on the definition of models of machines that can be directly implemented. The paper shows how to render less abstract and more realistic the abstract machines defined by theoreticians, so that they can capture implementation and technological-oriented aspects, such as testability, and allow an easy transition to final implementations. A realistic abstract machine for lambda-calculus is then presented and the design of system for lambda-expressions evaluation is illustrated. The architecture chosen for the system is based on a collection of finite state automata, evolving concurrently and communicating via a broadcast system. Some conclusive remarks about the use of realistic models arc finally drawn