A chemical property space defines the adaptability of a molecule to changing conditions and its interaction with other molecular systems determining pharmacological response. Within congeneric series (compounds same derivatization algorithm thus brute formula) properties vary in monotonic manner, i.e., compounds share space. The is key component design, where some building blocks are functionalized, derivatized, eventually self-assembled more complex systems, such as enzyme-ligand which...

The present work advances the inverse quantum (IQ) structural criterion for ordering and characterizing porosity of mesosystems based on recently advanced ratio particle-to-wave nature objects within extended Heisenberg uncertainty relationship through employing fluctuation, both free observed scattering information, as computed upon spectral identification wave-numbers specific to maximum absorption intensity record, left-, right- full-width at half (FWHM) concerned bands a given compound....

Assuming the Mulliken electronegativity density functional theory (DFT) formulation as primary structural information on atomic systems, we propose a new radii quantitative definition and scale. The scale based DFT first principles is further used to evaluate diamagnetic susceptibility, polarizability, chemical hardness. A hardness expression in terms of radius also given. investigated quantities show that periodic trends prove reliability proposed definition. Moreover, method calculate size...

Abstract A unified Mulliken valence with Parr ground‐state electronegativity picture is presented. It provides a useful analytical tool on which the absolute hardness as well ionization potential and electron affinity functionals are based. For all these chemical reactivity indices, systematic approximate density formulated within functional softness theory applied to atomic systems. hardness, special relationship new ansatz particular trend paralleling established that should complement...

By employing the combined Bohmian quantum formalism with U(1) and SU(2) gauge transformations of non-relativistic wave-function relativistic spinor, within Schrödinger Dirac pictures electron motions, existence chemical field is revealed along associate bondon particle characterized by its mass (mΒ), velocity (vΒ), charge (eΒ), life-time (tΒ). This quantized either in ground or excited states bond terms reduced Planck constant ħ, energy Ebond length Xbond, respectively. The...

Finite difference schemes, named Compact Difference Schemes with Spectral-like Resolution, have been used for a less crude approximation of the analytical hardness definition as second-order derivative energy respect to electron number. The improved computational at different levels theory, calculate global values some probe bases, traditionally classified hard and soft on basis their chemical behavior, investigate quantitative applicability HSAB principle. Exchange acid-base reactions test...

Within the recently launched spectral-structure activity relationship (S-SAR)analysis, vectorial anionic-cationic model of a generic ionic liquid is proposed, alongwith associated algebraic correlation factor in terms measured and predictedactivity norms. The reliability present scheme tested by assessing Hanschfactors, i.e. lipophylicity, polarizability total energy, to predict ecotoxicityendpoints wide types liquids with ammonium, pyridinium, phosphonium,choline imidazolium cations on...

The behavior of electrons in general many-electronic systems throughout the density functionals energy is reviewed. basic physico-chemical concepts functional theory are employed to highlight role chemical structure while its extended influence electronic localization function helps bonding understanding. In this context accompanied by functions may provide a comprehensive description global-local levels structures and bonds special. Becke-Edgecombe author’s Markovian discussed at atomic,...

A novel quantitative structure-activity (property) relationship model, namelySpectral-SAR, is presented in an exclusive algebraic way replacing the old-fashionedmulti-regression one. The actual S-SAR method interprets structural descriptors as vectorsin a generic data space that further mapped into full orthogonal by means of theGram-Schmidt algorithm. Then, coordinated transformation between andorthogonal spaces, equation given under simple determinant form for anychemical-biological...

The polysaccharide-containing extracellular fractions (EFs) of the edible mushroom Pleurotus ostreatus have immunomodulating effects. Being aware these therapeutic effects extracts, we investigated synergistic relations between extracts and BIAVAC BIAROMVAC vaccines. These vaccines target stimulation immune system in commercial poultry, which are extremely vulnerable first days their lives. By administrating EF with polysaccharides from P. to unvaccinated broilers noticed slow maternal...

Stone-Wales operators interchange four adjacent hexagons with two pentagon-heptagon 5|7 pairs that, graphically, may be iteratively propagated in the graphene layer, originating a new interesting structural defect called here wave. By minimization, Wiener index topological invariant evidences marked anisotropy of defects topologically, are fact preferably generated and along diagonal graphenic fragments, including carbon nanotubes nanoribbons. This peculiar edge-effect is shown this paper...

Five levels for emphasizing the electronegativity and chemical hardness quantum differences were reviewed: analysis of their definitions in Fock space, reliability providing atomic patterns periodicity within density functional softness as well semiclassical propagator/Green function based theories compared to traditional finite difference methods on ionization potential electronic affinity, viable relationships with other aromaticity energetic, magnetic, topologic geometric criteria,...

Given the modeling and predictive abilities of quantitative structure activity relationships (QSARs) for genotoxic carcinogens or mutagens that directly affect DNA, present research investigates structural alert (SA) intermediate-predicted correlations A(SA) electrophilic molecular structures with observed carcinogenic potencies in rats (observed activity, A = Log[1/TD(50)], i.e., [Formula: see text]). The method includes calculation recently developed residual correlation models, text]. We...

This work advances the modeling of bondonic effects on graphenic and honeycomb structures, with an original two-fold generalization: (i) by employing fourth order path integral formalism in considering high derivatives Wiener topological potential those 1D systems; (ii) a class defective structures starting from graphene, carbon-based reference case, then generalizing treatment to Si (silicene), Ge (germanene), Sn (stannene) using fermionic two-degenerate statistical states function terms...

Abstract The question whether electronegativity may be considered as quantum observable is responded in positive by a special ionization‐affinity wave function construction within the fermionic Fock space for valence state of chemical system. present approach consecrates minus eigen‐energy unperturbed occupied involved addition and release electrons atoms‐in‐molecules interactions. This way, earlier crisis raised Bergmann Hinze concerning assignment potential to quantification here solved...

In this paper we give a new definition of the softness kernel based on exchange-correlation density. This is shown to correspond change electron fluctuation upon external perturbation, thus helping bridge gap between conceptual density functional theory and some tools describing localization in molecules. With aid few computational calculations diatomics illustrate performance tool.

Assessing the molecular mechanism of a chemical-biological interaction and bonding stands as ultimate goal any modern quantitative structure-activity relationship (QSAR) study. To this end present work employs main chemical reactivity structural descriptors (electronegativity, hardness, power, electrophilicity) to unfold variational QSAR though their min-max correspondence principles applied Simplified Molecular Input Line Entry System (SMILES) transformation selected uracil derivatives with...