Mihai V. Putz

• West University of Timişoara

The clustering phenomenology is reconsidered from the collective to ordered (competitive and sustainable) bonding in an entangled networking; this way the quantum management rises by means of potentials of specific actions: creation and annihilation operators (of plus-values, either as technical, economical, socially, or politically); and the spin...

Growing up in South Tehran, Ali Reza Ashrafi had a fascination with the application of mathematics in other sciences, particularly the symmetry of molecules, despite having no formal training in the subject. Ashrafi was a prominent mathematician who made significant contributions to the study of symmetry in molecular graphs. His work on this subjec...

The essay examines the defects in the structure of fullerenes associated with the presence of seven-membered rings in terms of chemistry, geometry, topology and group theory. KEYWORDS Generalized Stone–Wales transformations; Stone–Wales waves; fullerenes; heptagonal rings; bondons, entangled rotation groups

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a +sense single-strand RNA virus. The virus has four major surface proteins: spike (S), envelope (E), membrane (M), and nucleocapsid (N), respectively. The constitutive proteins present a high grade of symmetry. Identifying a binding site is difficult. The virion is approximately 50–20...

https://www.mdpi.com/journal/molecules/special_issues/molecules_DFT

Ticks and tick-borne diseases constitute a substantial hazard to the livestock industry. The rising costs and lack of availability of synthetic chemical acaricides for farmers with limited resources, tick resistance to current acaricides, and residual issues in meat and milk consumed by humans further aggravate the situation. Developing innovative,...

The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in order to examine the structure–reactivity equalization ansatz between the electronic sharin...

Key concept in nano-topological chemistry like the Stone–Wales transformation of chemical bonds is reformulated in terms of spin-up like quantum information natural basis transformation; it naturally self-contains the four entangled couplings in its collective chemical bonding transformation toward tree fold exist corresponding with special quantum...

The recently predicted quantum particles of the chemical bonding, the bondons, are recognized as the elemental driving quasi-particle driving EPR (Einstein-Podolsky-Rosen) entangling signal under the topological Stone-Wales rotations in a quantum completeness Alice-Bob nano-portation typical description among their representation on carbon-based na...

The chemical bonding phenomenology is approached through the quantum tunneling rather than by the fashioned quantum wave function superposition/interference. It provides a complete covering character of the nano-space for topological chemical structures, which otherwise geometrically feature the space-gaps. The covering completion is actually recov...

The work is proposing an original replacement perspective of the mechanisms (and on the horizon - of technology of) semiconductors based on doping with chemical impurities (viz. Si-based semiconductors) with the Carbon Green environment, within molecular electronics; this way, graphenic deposition was chosen as the conductive medium, respectively w...

Aromatic hydrocarbons with fused benzene rings and regular triangular shapes, called n-triangulenes according to the number of rings on one edge, form groundstates with n-1 unpaired spins because of topological reasons. Here, we focus on methodological aspects emerging from the density functional theory (DFT) treatments of dimer models of the n = 2...

Aiming to solve/respond the mist of the carbon-networking crisis by the present and foreseen global turbulences, either of economic, bionic, or ecologic nature, one may advance the next level approach to the cluster-to-metacluster of nano-technology mutagenesis: astralisation. Viewed as the new symmetrical/asymmetrical based openness, it surpasses...

Combinatorial techniques are outlined through generalization Sheehan’s version of Pόlya’s theorem extended to all irreducible representations of the dihedral point group aimed at applications to nanotube enumerations. Furthermore we invoke the Euler Totem function for a cylindrical nanotube of any length and circumference. General expressions for t...

The Hard-and-Soft-Acids-and-Bases (HSAB) principle has been challenged for the first time on molecular machines’ precursors, while studying on calixarene-based rotaxane complexes containing tris(N-phenylureido)-calix[6]arene as wheel and a 4,4’-bipyridinium dication’s units as axle; The results clearly indicate the invariance of genuine vs. hard an...

The work advances an original mechanism for the internal frontier (Lowest Unoccupied/LU and Highest Occupied/HO) molecular orbitals (MO), i.e., LUMO > HOMO versus HOMO(i) > HOMO(i + 1) versus LUMO(j) < LUMO(j + 1), for the electronic intra-conversion within molecular machine (MM) systems, here applied on a rotaxane with ring translational movements...

In this work ZnO/GO (Graphene Oxide) deposited materials in 3Qubit configurations with the arrangement of matrix-junctions are discussed, aiming to establish quantum transistor configurations for the quantum renewable energy mixes applications. The graphentronic integrated circuits are developed under applied voltage on the AND, OR, XOR input logic...

Combinatorial techniques based on Sheehan’s modification of Pόlya’s theorem and Mȍbius inversion technique together with character cycle indices are applied to face colorings of giant fullerenes. These techniques are applied to icosahedral fullerenes, C80 with a chamfered dodecahedron structure, a chiral fullerene C140, icosahedral C180 and C240 wi...

In the current study, distance-based topological invariants, namely the Wiener number and the topological roundness index, were computed for graphenic tori and Klein bottles (named toroidal and Klein bottle fullerenes or polyhexes in the pre-graphene literature) described as closed graphs with N vertices and 3N/2 edges, with N depending on the vari...

Abstract Background: This study is one of the dynamics molecular docking that presents the interactions between a molecular model of the mixture of humic acid structure and 18 aristolochic acids structures, from PubChem database in a water box that simulates the environment reactions. Objective: The major objective was to identify what happens in...

Protein interaction with polymers layers is a keystone in designing bio-nano devices. Polyamidoamines (PAMAMs) are well-known polymers. Zero aromatic core dendrimers (ZAC) are molecules with no proven toxic effect in cultured cells. When coating nanodevices with enzymatic systems, active sites are disturbed by an interaction with the biosystem surf...

A pure topological mechanism able to explain fullerenes stability is presented here. The non-trivial case of the C84 fullerene isomers with isolated Pentagons Is in fact analyzed. This original computational approach is based on the generalization of the topological efficiency potentials which may be used to study all types of carbon allotropes.

Deriving a practical formula for the atomic body with generalized shell occupations, we perform a detective analysis of the radial distribution in the exchange energy, hinting at ideas about new types of density functionals, dedicated to the specifics of the electronic structure of atoms, exploiting the intrinsic spherical symmetry.

Pesticides are widely used on a planetary basis. The growing need for substances with such biological activity due to the increasing consumption of agricultural and animal husbandry products due to the development of urban areas and for economic reasons, make the chemical industry constantly investigate molecules known to improve their physicochemi...

The driving interlocked mechanisms by the chemical reactivity profiles of molecular machine’s stages is undertaken, for the calixare-based rotaxane complexes containing tris(N-phenylureido)-calix[6]arene as wheel and a 4,4’-bipyridinium dication’s units as axle; The results clearly indicate the huge chemical reactivity dynamic potential (especially...

The divacancy 5|8|5 planar defect in graphene show a typical evolution that has been theoretically simulated in this paper by using standard topological modelling techniques. The results point out the ability of the topological roundness in describing complex structures of the graphene plane with several types of polygons. Present considerations, b...

The present article studies a series of organophosphate analogue molecules used as pesticides. The study involves calculations of some of the most relevant connectivity indices (as Wiener Index, Topological Efficiency Index, Novel Topological Efficiency Index) for the two-dimensional graphs of the studied molecules obtained through the classic QSAR...

Graphene as a single-atom-thick honeycomb lattice of carbon atoms has extraordinary optical and electrical features like high electron mobility (100 times greater than silicon). This makes it an attractive material for applications in photovoltaic devices. However, such extremely conductive quality negatively impacts on life-time efficiency in phot...

The paper presents the idea of an extensive study, starting on the one side from the main features of molecular machines and on the other side from the applicability of Fredholm integral in electrochemistry. To this aim, the chemical reactivity could be expressed as a link between electronegativity (χ), number of exchanged/carried/transported elect...

The standard enthalpy of formation DH f and the free energy of formation DG f were calculated using group increment approach on graphyne (called benzographyne in this work) and on graphdiyne (benzographdiyne) and higher homologues. The DH f and DG f values were compared with those reported in literature and obtained by quantum chemical calculations...

Intriguing micro-currents in the graphenic oxide flakes obtained from the cracked fullerenes ozopolymers were predicted from their Raman spectra. They are interpreted with the aid of the bondonic theory combined with the inverse information for the quantum observed vs. quantum free evolution ratio, respectively. The peculiar quantum dots of the bon...

Advances in green nano-technologies is the main field under which the present paper series is firstly envisaged; therefore, advanced, research-progressive nano-science is aimed to shorten the distance from fundamental concepts to applications, devices and their implementations. It however would gather both physics and chemistry fundamental and appl...

This book explains key concepts in theoretical chemistry and explores practical applications in structural chemistry. For experimentalists, it highlights concepts that explain the underlying mechanisms of observed phenomena, and at the same time provides theoreticians with explanations of the principles and techniques that are important in property...

Abstract: Carbon can form many allotropes. Because of the Carbon’s valence and due to the atom arrange- ments in lattices, some of the allotropes can adopt different shapes and spatial conformations like planar sheets (graphene sheets), nanocones, nanotubes, nanobuds, nanoribbons, nanocages (pseudospheres or spheroids – fullerenes). Their extraor...

Linear polyacene hydrocarbons C4n+2H2n+2 consisting in the linear condensation of n aromatic hexagonal rings, have been used in prototypical studies of electronic delocalization, relevant for conduction effects. The results of density functional theory (DFT) calculations were interpreted by analytical simplified models, such as Hückel simple orbita...

Docking—i.e., interaction of a small molecule (ligand) with a proteic structure (receptor)—represents the ground of drug action mechanism of the vast majority of bioactive chemicals. Ligand and receptor accommodate their geometry and energy, within this interaction, in the benefit of receptor–ligand complex. In an induced fit docking, the structure...

Objective: In this review we present the general principles that are at the basis of the construction of artificial molecular devices and machines and the main characteristics of these systems with a special focus for the kind of energy inputs needed to make them work. Methodology: By the bottom-up (chemical) approach science and technology move fr...

The relatively new technique of quantum-dots sensitizing the solar cells for optimum cost-efficiency of photovoltaics is reviewed while launching new concept of bonding-quantum dots – the so called bondots (abbreviated as D), founded on the Dirac quantum theory of coupling spinors, while the associated analytics and basic illustration on paradigmat...

The main concepts of electrochemistry are reviewed in a fundamental manner as well for the applicative approach of asymmetric currents in the galvanic cells; the whole electrochemical process is eventually combined with embedded the bondonic chemistry modeling the electronic charge transfer sensitizing the anode electrode and the overall photovolta...

With the ever present-to-future need of renewable energy the main features of photo-electrochemistry processes are reviewed and described from the perspective of devices phenomenology serving to sustainable design of photovoltaics, while providing the quantum insight in terms of data observability and interpretation. At the same time, the photovolt...

The main concepts of electrochemistry are reviewed in a fundamental manner as well for the applicative approach of asymmetric currents in the galvanic cells; the whole electrochemical process is eventually combined with embedded the bondonic chemistry modeling the electronic charge transfer sensitizing the anode electrode and the overall photovolta...

Recent advances in graphene studies deal with the influence of structural defects on graphene chemical, electrical, magnetic and mechanical properties. Here the complex mechanisms leading to the formation of clusters of vacancies in 2D honeycomb HD lattices are described by a pure topological point of view, aiming to correlate the variation of spec...

In chemical graph theory, two different sets of objects are usually considered: atoms and chemical bonds. Define V and E as the set of all atoms and chemical bonds. Then the pair G = (V,E) has a topological structure named “molecular graph”. A chemical bond e connects two atoms u and v and it is convenient to write e = uv. We also use the terms ver...

The relatively new technique of quantum-dots sensitizing the solar cells for optimum cost-efficiency of photovoltaics is reviewed while launching new concept of bonding-quantum dots – the so called bondots (abbreviated as D), founded on the Dirac quantum theory of coupling spinors, while the associated analytics and basic illustration on paradigmat...

Glucose oxidase (GOx) is an enzyme produced by Aspergillus, Penicillium and other fungi species. It catalyzes the oxidation of β-D-glucose (by the molecular oxygen or other molecules, like quinones, in a higher oxidation state) to form D-glucono-1,5-lactone, which hydrolyses spontaneously to produce gluconic acid. A coproduct of this enzymatic reac...

The dependency between the primary structure of HIV envelope glycoproteins (ENV) and the neutralization data for given antibodies is very complicated and depends on a large number of factors, such as the binding affinity of a given antibody for a given ENV protein, and the intrinsic infection kinetics of the viral strain. This paper presents a firs...

The structure-toxicity relationships for a series of singular human stomatological pharmaceuticals preparations and in mixture with Iodoform on Hydractinia echinata were obtained and their synergism was analyzed through the Metamorphosis Reduction Concentration (MRC50) within the "Köln model". The differences manifested between the total and indivi...

Bondonic chemistry promotes the modeling of chemical transformations by quantum particles of the chemical field, the so-called bondons, rather than by molecular wave function. Being a particle of chemical interaction, the bondon is necessarily a boson, here emerging from the chemical field by spontaneous symmetry breaking mechanism, following the G...

A molecular graph is a graph in which vertices are atoms and edges are chemical bonds. A graph is called 3-connected, if there does not exist two vertices whose removal disconnects the graph. A fullerene graph is a cubic, planar, and 3-connected whose faces are all pentagons or hexagons. A fullerene is a molecule, that is, its molecular graph is a...

Aromaticity concept may be linked, in polycyclic aromatic hydrocarbons (PAHs) molecules, with the isomers conformation. In order to prove this theory, 16 PAHs molecules and their isomers were analyzed by combining the topo-reactivity method of specific-bond-by-adjacency procedure with Kekulé, Clar, and Fries benzenoid descriptions. The resulting ap...

Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present...

With the ever present-to-future need of renewable energy the main features of photo-electrochemistry processes are reviewed and described from the perspective of devices phenomenology serving to sustainable design of photovoltaics, while providing the quantum insight in terms of data observability and interpretation. At the same time, the photovolt...