The Fukui matrix is introduced as the derivative of the one-electron reduced density matrix with respect to a change in the number of electrons under constant external potential. The Fukui matrix extends the Fukui function concept: the diagonal of the Fukui matrix is the Fukui function. Diagonalizing the Fukui matrix gives a set of eigenvectors, the Fukui orbitals, and accompanying eigenvalues....

Hand shape classification in various pronation angles using a wearable wrist contour sensor Rui Fukui, Masahiko Watanabe, Masamichi Shimosaka & Tomomasa Sato To cite this article: Rui Fukui, Masahiko Watanabe, Masamichi Shimosaka & Tomomasa Sato (2015) Hand shape classification in various pronation angles using a wearable wrist contour sensor, Advanced Robotics, 29:1, 3-11, DOI: 10.1080/0169186...

A new condensed form of the Fukui function, the natural orbital Fukui function (NOFF), is proposed and derived from natural bond orbital occupancy. It is defined as the change in natural bond orbital occupancy upon electronic perturbation (electron addition to, or depletion from, a molecular system). Applying NOFF to a series of cycloaddition reactions (e.g., [4 + 2] and [2 + 1] cycloadditions)...

the effect of vanillin on the corrosion behavior of aa6061 al alloy in 3.5% nacl solution wasinvestigated using potentiodynamic polarization and electrochemical noise (en) techniques. vanillinoffers interesting possibilities for corrosion inhibition due to its nontoxicity and high solubility inaqueous media. the best inhibition effect at 200 ppm vanillin was a marked characteristic of theinhibi...

A local measure of the electrophilicity has been recently proposed to analyze the chemical reactivity of several kinds of molecules. In this work a theoretical rationalization of the local extension is proposed following the quantitative definition of the molecular electrophilic power and a variational method for the distribution of the transferred charge. A condensation scheme to atoms or frag...

Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach. The two approaches are nonequivalent; only the latter a...

This paper focuses on the banking correspondent’s network as social innovation NETWORK. We argue that banking correspondents are contributing to achieve societal goals of reducing poverty under conditions of knowledge sharing of microfinance technologies among social relevant groups. More specifically, we are looking at how to propagate bank’s microfinance services within low-income communities...

The global and local DFT reactivity descriptors were calculated at the MP2/6-311++G (2d,2p) level of theory for aminocyclopyrachlor herbicide in the aqueous phase. Global reactivity descriptors, such as ionization energy, molecular hardness, electrophilicity and total energies, were calculated to evaluate the reactivity of aminocyclopyrachlor. The local reactivity was evaluated through the Fuku...

An approximated hardness kernel, which includes the second derivative with respect to the density of the kinetic energy, the electron-electron coulomb repulsion, and the exchange density functionals, has been tested for the calculation of the global hardness. The results obtained for a series of 40 cations and neutral systems and 16 anions represent in most cases an improvement of the results o...