A molecular similarity measure has been developed using molecular topological graphs and atomic partial charges. Two kinds of topological graphs were used. One is the ordinary adjacency matrix and the other is a matrix which represents the minimum path length between two atoms of the molecule. The ordinary adjacency matrix is suitable to compare the local structures of molecules such as functio...

Cutting processes are unstable machining processes. The influence of the instability on the deformation mechanism that leads to the chip formation at the atomic scale is analysed in this paper. Fundamental aspects of the crystalline networks deformation are underlined by using molecular dynamics technique applied to the microscopic level of the deformed material and are defined as basic instabi...

A novel atomic absorption spectrometric method and two highly sensitive spectrophotometric methods were developed for the determination of paracetamol. These techniques based on the oxidation of paracetamol by iron (III) (method I); oxidation of p-aminophenol after the hydrolysis of paracetamol (method II). Iron (II) then reacts with potassium ferricyanide to form Prussian blue color with a max...

A problem which is appealing to the intuition in view of the relative frequency interpretation of probability is to define a measure on a countable space which assigns to each point the measure 0. Such a measure of course becomes trivial if it is countably additive. Finitely additive measures of this type have been discussed by R. C. Buck [l] and by E. F. Buck and R. C. Buck [2]. In a discussio...

20 Optically pumped atomic magnetometers measure the Larmor frequency νL at which the bulk magnetization of a spin-polarized alkali metal vapour in a glass cell precesses around the field of interest B0. !e precession frequency is related to the modulus of the magnetic field by νL=(γ/2π)|B0|, where γ/2π≈3.5Hz/nT for 133Cs, so that the magnetic field measurement consists in a frequency measureme...

A methodology is developed for the quantitative identification of the quasi-atomic orbitals that are embedded in a strongly correlated molecular wave function. The wave function is presumed to be generated from configurations in an internal orbital space whose dimension is equal to (or slightly larger) than that of the molecular minimal basis set. The quasi-atomic orbitals are found to have lar...

Recent machine learning methods make it possible to model potential energy of atomic configurations with chemical-level accuracy (as calculated from ab initio calculations) and at speeds suitable for molecular dynamics simulation. Best performance is achieved when the known physical constraints are encoded in the machine learning models. For example, the atomic energy is invariant under global ...

We measure the coherent scattering of light by a cloud of laser-cooled atoms with a size comparable to the wavelength of light. By interfering a laser beam tuned near an atomic resonance with the field scattered by the atoms, we observe a resonance with a redshift, a broadening, and a saturation of the extinction for increasing atom numbers. We attribute these features to enhanced light-induced...

With recent advances in instrumentation and experimental methodology, noncontact atomic force microscopy is now being frequently used to measure the atomic-scale interactions acting between a sharp probe tip and surfaces of interest as a function of three spatial dimensions, via the method of three-dimensional atomic force microscopy (3D-AFM). In this chapter, we discuss the different data coll...

We compare two techniques: Electron Compton Scattering (ECS) and neutron Compton scattering (NCS) and show that using certain incident energies, both can measure the atomic kinetic energy of atoms in molecules and solids. The information obtained is related to the Doppler broadening of nuclear levels and is very useful for deducing the widths of excited levels in many nuclei in self absorption ...