Перегляд за автором "Luzanov, A.V."

Результати 1-13 з 13

About theoretical peculiarities of lowest excitations in modified nanodiamond color centers

Luzanov, A.V. (Functional Materials, 2017)

The moderate-size carbon nanoclusters with paramagnetic color centers are studied by using a rather good-working simplified scheme of CNDOL type. Various electronic structure aspects of the clusters are studied. These are ...
A semiempirical description of functionalized nanodiamonds with NV- color centers

Luzanov, A.V.; Zhikol, O.A.; Omelchenko, I.V.; Nizovtsev, A.P.; Kilin, S.Ya.; Puchkarchuk, A.L.; Puchkarchuk, V.A. (Functional Materials, 2016)

Possibilities of semiempirical AM1 method in descripting the nanodiamond spectral properties are investigated with the stress on the relevant functionalized systems containing nitrogen-vacancy color centers. We studied two ...
Complexity and chirality indices for molecular informatics: differential geometry approach

Luzanov, A.V.; Nerukh, D. (Functional Materials, 2005)

Novel molecular complexity measures are designed based on the quantum molecular kinematics. The Hamiltonian matrix constructed in a quasi-topological approximation describes the temporal evolution of the modelled electronic ...
Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes

Luzanov, A.V. (Functional Materials, 2014)

A semiempirical technique is proposed for bipartite structures (lattice-like systems with two interpenetrating sublattices). For such systems, the corresponding one-electron tight-binding model can be easily modified to ...
Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects

Luzanov, A.V.; Zhikol, O.A. (Functional Materials, 2016)

The previously developed ESSA for configuration interaction singles (CIS) method is extended to a more rigorous many-body theory of excited states based on spin-flip (SF) transformations. The so-called SF-CIS (SF approach ...
Excited state structural analysis for correlated many-electron systems

Luzanov, A.V. (Functional Materials, 2014)

The excited states structural analysis (ESSA) which was previously developed by the author and coll. (1980, 2010) is extended to a typical equation-of-motion approach within the coupled cluster theory. The extended ESSA ...
Ilya G.Kaplan. "The Pauli Exclusion Principle: Origin, Verifications, and Applications", 1st Edition, (Willey, Chichister, West Sussex, 2017)

Luzanov, A.V. (Functional Materials, 2018)
Kirchhoff and electron curvature indexes for SiC nanoclusters

Luzanov, A.V. (Functional Materials, 2017)

To characterize carborundum nanoclusters (nano-SiC) we employ the topological Kirchhoff index and average energy of molecular graphs. Additionally, electron-kinematic indexes which reflect an average curvature of electron ...
Modified participation ratio approach: application to edge-localized states in carbon nanoclusters

Luzanov, A.V. (Functional Materials, 2016)

For nanoclusters and solids, the localization analysis of one-electron states, or MOs (molecular orbitals), is frequently provided by using the so-called participation ratio (PR) index. To this conventional PR approach, ...
Positive chirality measures from chiroptical pseudoscalars: applications to carbon-containing molecular systems

Luzanov, A.V. (Functional Materials, 2015)

A new chirality quantification scheme is proposed based on a special procedure transforming molecular pseudoscalar into positive index. The optical rotatory strengths (estimated semiempirically) are used for the corresponding ...
Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems

Luzanov, A.V. (Functional Materials, 2015)

Spin excitation spectra for possible molecule-based magnetic structures are evaluated semiempirically. A simplest spin-flip model with singly-excited configurations (SF-CIS) is used. While only a small amount of electron ...
Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model

Luzanov, A.V. (Functional Materials, 2019)

For computing electric conductance through organic nanowire of conjugated type we make use of the recently proposed quasi-correlated tight-binding (QCTB) method. The appropriate Green's function (GF) matrices are constructed, ...
Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes

Zhikol, O.A.; Luzanov, A.V.; Omelchenko, I.V.; Pushkarchuk, A.L.; Pushkarchuk, V.A.; Nizovstev, A.P.; Kilin, S.Ya.; Bezyazychnaya, T.V.; Kuten', S.A. (Functional Materials, 2018)

We studied electronic properties of the ground and lowest excited states of SiC defective nanoclusters falling into 3C, 2H and 4H polymorphic types. The standard time-dependent DFT method was used along with the economical ...

Результати 1-13 з 13

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Перегляд за автором "Luzanov, A.V."

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