Search results for "Methods"
showing 10 items of 4526 documents
National economy: Quality Research of Products and Goods
1993
This edition is to reflect research results with modern analytical methodology including measurements and examinations with spectrophotometric appliances in combination with modern nondestructive testing methods which are employed in farming products' analysis and in merchandise quality control as well as relative advantages in terms of methodology.
The mechanism of formamide hydrolysis in water from ab initio calculations and simulations.
2005
The neutral hydrolysis of formamide in water is a suitable reference to quantify the efficiency of proteolytic enzymes. However, experimental data for this reaction has only very recently been obtained and the kinetic constant determined experimentally is significantly higher than that predicted by previous theoretical estimations. In this work, we have investigated in detail the possible mechanisms of this reaction. Several solvent models have been considered that represent a considerable improvement on those used in previous studies. Density functional and ab initio calculations have been carried out on a system which explicitly includes the first solvation shell of the formamide molecule…
Dimers of the Higher-Energy Conformer of Formic Acid: Experimental Observation
2012
We report on the first experimental observation of formic acid dimers composed of two molecules of the higher-energy cis conformer. The cis–cis formic acid dimers are prepared in an argon matrix by selective vibrational excitation of the ground state trans conformer (deuterated form HCOOD) combined with thermal annealing of the matrix at about 30 K. Five cis–cis formic acid dimers are predicted by ab initio calculations (interaction energies from −16.9 to −27.2 kJ molˉ¹), and these structures are used for the assignment of the experimental spectra. Selective vibrational excitation of the obtained cis–cis dimers leads to the formation of several trans–cis dimers, which supports the proposed …
Photolysis of HCOOH monomer and dimer in solid argon: Raman characterization of in situ formed molecular complexes
2010
Raman spectroscopy combined with the matrix isolation technique was employed to study the 193-nm photodecomposition products of formic acid in an argon matrix. The Raman-active fundamentals belonging to the CO(2) + H(2) and CO + H(2)O photoproducts were assigned. Also, bands due to Fermi resonance between the stretching vibration (nu(1)) and the overtone of the bending mode (2nu(2)) of CO(2) were identified. Both ortho- and para-H(2) molecules were identified from their rotational lines S(0)(1) and S(0)(0), respectively. These bands appeared upon matrix annealing as well as after prolonged photolysis. Additionally, photolysis of FA dimers produces oxalic acid and its secondary photoproducts…
An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)+
2004
The fragmentation behaviour of the ion MeP(O)OMe+ has been investigated using quantum mechanical calculations at the B3LYP and MP2 levels to support experiments made with an Ion Trap Mass Spectrometer. Two mechanisms for the loss of CH2O are found, one involving a 1,3-H migration to phosphorus and the other a 1,2-methyl migration to give P(OMe)2+ followed by a 1,3-H migration. In each case an ion-dipole complex is formed that rapidly dissociates to yield CH2O. The relative importance of each route has been previously determined experimentally via isotopic labelling experiments, and the theoretical results are found to be consistent with these experimental results. The mechanisms suggested i…
Core hole screening and decay rates of double core ionized first row hydrides.
2013
Because of the high intensity, X-ray free electron lasers allow one to create and probe double core ionized states in molecules. The decay of these multiple core ionized states crucially determines the evolution of radiation damage in single molecule diffractive imaging experiments. Here we have studied the Auger decay in hydrides of first row elements after single and double core ionization by quantum mechanical ab initio calculations. In our approach the continuum wave function of the emitted Auger electron is expanded into spherical harmonics on a radial grid. The obtained decay rates of double K-shell vacancies were found to be systematically larger than those for the respective single …
A simple joint estimation-detection technique for OFDM systems
2005
In this work a simple approach for the joint estimation-detection in a frequency selective severe fading environment of OFDM signals adopting PSK constellations is presented. A linear predictor of suitable order is adopted for the channel estimation in the frequency domain. The predictor coefficients are estimated on the basis of a sample estimation of the autocorrelation of the channel frequency response, aided by a preliminary differential decoding, in a blockwise manner. The detection technique proposed here is based on a simple tree search where a small number of best survivor paths are maintained at each step. Despite the simplicity of above detection approach, the simulation results s…
Early detection of mechanical damage in mango using NIR hyperspectral images and machine learning
2014
Mango fruit are sensitive and can easily develop brown spots after suffering mechanical stress during postharvest handling, transport and marketing. The manual inspection of this fruit used today cannot detect the damage in very early stages of maturity and to date no automatic tool capable of such detection has been developed, since current systems based on machine vision only detect very visible damage. The application of hyperspectral imaging to the postharvest quality inspection of fruit is relatively recent and research is still underway to find a method of estimating internal properties or detecting invisible damage. This work describes a new system to evaluate mechanically induced da…
Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT
2017
We derive and extend the time-dependent surface-flux method introduced in [L. Tao, A. Scrinzi, New J. Phys. 14, 013021 (2012)] within a time-dependent density-functional theory (TDDFT) formalism and use it to calculate photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses. We present other, existing computational TDDFT methods that are suitable for the calculation of electron emission in compact spatial regions, and compare their results. We illustrate the performance of the new method by simulating strong-field ionization of C60 fullerene and discuss final state effects in the orbital reconstruction of planar organic molecules.
Non-conventional methods and media for the activation and manipulation of carbon nanoforms
2013
Very often, chemical transformations require tedious and long procedures, which, sometimes, can be avoided using alternative methods and media. New protocols, enabling us to save time and solvents, allow us also to explore new reaction profiles. This Tutorial Review focuses on the physical and chemical behavior of carbon nanoforms, CNFs (fullerenes, nanotubes, nanohorns, graphene, etc.) when non-conventional methods and techniques, such as microwave irradiation, mechano-chemistry or highly ionizing radiations are employed. In addition, the reactivity of CNFs in non-conventional media such as water, fluorinated solvents, supercritical fluids, or ionic liquids is also discussed.