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Information Entropy in Chemistry: An Overview

Entropy (Basel, Switzerland), 2021-09, Vol.23 (10), p.1240

2021

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Digitalizing Structure–Symmetry Relations at the Formation of Endofullerenes in Terms of Information Entropy Formalism

Symmetry (Basel), 2022-09, Vol.14 (9), p.1800

2022

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Distributed Polarizability Model for Covalently Bonded Fullerene Nanoaggregates: Origins of Polarizability Exaltation

Nanomaterials (Basel, Switzerland), 2022-12, Vol.12 (24), p.4404

2022

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Information entropy of mixing molecules and its application to molecular ensembles and chemical reactions

Computational and theoretical chemistry, 2020-10, Vol.1187, p.112933, Article 112933

Sh. Sabirov, Denis

2020

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Covalently Bonded Fullerene Nano-Aggregates (C60)n: Digitalizing Their Energy–Topology–Symmetry

Symmetry (Basel), 2021-10, Vol.13 (10), p.1899

2021

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Polarizability of Kekulene, Septulene, and Nearest Non-Planar Polycyclic Aromatic Hydrocarbons

C (Basel), 2022-12, Vol.8 (4), p.61

2022

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Structural Descriptors of Benzenoid Hydrocarbons: A Mismatch between the Estimates and Parity Effects in Helicenes

C (Basel), 2022-09, Vol.8 (3), p.42

2022

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Is this how bromine spiropyran salt is converted to merocyanine under UV irradiation? A look through the prism of quantum chemical calculations

Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (13), p.1336-1342

2024

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Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations

Mathematics (Basel), 2020-06, Vol.8 (6), p.968

2020

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First α-deuterium nitroxides; synthesis and EPR study

Organic & biomolecular chemistry, 2019-08, Vol.17 (34), p.79-796

2019

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Thermodynamic selectivity of multicenter chemical reactions. A statistical quantification of a widespread intuitive approach and its application to reactions of fullerenes

Computational and theoretical chemistry, 2018-08, Vol.1138, p.84-90

2018

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The increase in the fullerene cage volume upon its chemical functionalization

Fullerenes, nanotubes, and carbon nanostructures, 2019-09, Vol.27 (9), p.702-709

2019

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Polarizability of fullerene [2+2]-dimers: a DFT study

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14594-146

2014

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Counting the Isomers and Estimation of Anisotropy of Polarizability of the Selected C60 and C70 Bisadducts Promising for Organic Solar Cells

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-10, Vol.119 (43), p.10697-10705

2015

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Dipole polarizability, structure, and stability of [2+2]-linked fullerene nanostructures (C60)n (n≤7)

Physica. E, Low-dimensional systems & nanostructures, 2017-02, Vol.86, p.237-242

2017

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Polarizability as a landmark property for fullerene chemistry and materials science

RSC advances, 2014, Vol.4 (85), p.44996-45028

Sabirov, Denis Sh

2014

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Density Functional Theory Study on the Decay of Fullerenyl Radicals RC60 •, ROC60 •, and ROOC60 • (R = tert-Butyl and Cumyl) and Polarizability of the Formed Fullerene Dimers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (49), p.13176-13183

2013

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Information entropy changes in chemical reactions

Computational and theoretical chemistry, 2018-01, Vol.1123, p.169-179

Sabirov, Denis Sh

2018

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The C 70 Fullerene Adducts with Low Anisotropy of Polarizability are More Efficient Electron Acceptors for Organic Solar Cells. The Minimum Anisotropy Hypothesis for Efficient Isomer-Free Fullerene-Adduct Photovoltaics

Journal of physical chemistry. C, 2016-11, Vol.120 (43), p.24667-24674

Sabirov, Denis Sh

2016

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Anisotropy of Polarizability of Fullerene Higher Adducts for Assessing the Efficiency of Their Use in Organic Solar Cells

Journal of physical chemistry. C, 2013-05, Vol.117 (18), p.9148-9153

Sabirov, Denis Sh

2013

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The C70 Fullerene Adducts with Low Anisotropy of Polarizability are More Efficient Electron Acceptors for Organic Solar Cells. The Minimum Anisotropy Hypothesis for Efficient Isomer-Free Fullerene-Adduct Photovoltaics

Journal of physical chemistry. C, 2016-11, Vol.120 (43), p.24667-24674

Sabirov, Denis Sh

2016

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Information entropy of interstellar and circumstellar carbon-containing molecules: Molecular size against structural complexity

Computational and theoretical chemistry, 2016-12, Vol.1097, p.83-91

Sabirov, Denis Sh

2016

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Polarizability of C60 fullerene dimer and oligomers: the unexpected enhancement and its use for rational design of fullerene-based nanostructures with adjustable properties

RSC advances, 2013-11, Vol.3 (42), p.19430

Sabirov, Denis Sh

2013

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Indices of the fullerenes reactivity

ARKIVOC, 2011-04, Vol.2011 (8), p.200-224

2011

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From Endohedral Complexes to Endohedral Fullerene Covalent Derivatives: A Density Functional Theory Prognosis of Chemical Transformation of Water Endofullerene H2O@C60 upon Its Compression

Journal of physical chemistry. C, 2013-01, Vol.117 (2), p.1178-1182

Sabirov, Denis Sh

2013

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Information Entropy in Chemistry: An Overview

Digitalizing Structure–Symmetry Relations at the Formation of Endofullerenes in Terms of Information Entropy Formalism

Distributed Polarizability Model for Covalently Bonded Fullerene Nanoaggregates: Origins of Polarizability Exaltation

Information entropy of mixing molecules and its application to molecular ensembles and chemical reactions

Covalently Bonded Fullerene Nano-Aggregates (C60)n: Digitalizing Their Energy–Topology–Symmetry

Polarizability of Kekulene, Septulene, and Nearest Non-Planar Polycyclic Aromatic Hydrocarbons

Structural Descriptors of Benzenoid Hydrocarbons: A Mismatch between the Estimates and Parity Effects in Helicenes

Is this how bromine spiropyran salt is converted to merocyanine under UV irradiation? A look through the prism of quantum chemical calculations

Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations

First α-deuterium nitroxides; synthesis and EPR study

Thermodynamic selectivity of multicenter chemical reactions. A statistical quantification of a widespread intuitive approach and its application to reactions of fullerenes

The increase in the fullerene cage volume upon its chemical functionalization

Polarizability of fullerene [2+2]-dimers: a DFT study

Counting the Isomers and Estimation of Anisotropy of Polarizability of the Selected C60 and C70 Bisadducts Promising for Organic Solar Cells

Dipole polarizability, structure, and stability of [2+2]-linked fullerene nanostructures (C60)n (n≤7)

Polarizability as a landmark property for fullerene chemistry and materials science

Density Functional Theory Study on the Decay of Fullerenyl Radicals RC60 •, ROC60 •, and ROOC60 • (R = tert-Butyl and Cumyl) and Polarizability of the Formed Fullerene Dimers

Information entropy changes in chemical reactions

The C 70 Fullerene Adducts with Low Anisotropy of Polarizability are More Efficient Electron Acceptors for Organic Solar Cells. The Minimum Anisotropy Hypothesis for Efficient Isomer-Free Fullerene-Adduct Photovoltaics

Anisotropy of Polarizability of Fullerene Higher Adducts for Assessing the Efficiency of Their Use in Organic Solar Cells

The C70 Fullerene Adducts with Low Anisotropy of Polarizability are More Efficient Electron Acceptors for Organic Solar Cells. The Minimum Anisotropy Hypothesis for Efficient Isomer-Free Fullerene-Adduct Photovoltaics

Information entropy of interstellar and circumstellar carbon-containing molecules: Molecular size against structural complexity

Polarizability of C60 fullerene dimer and oligomers: the unexpected enhancement and its use for rational design of fullerene-based nanostructures with adjustable properties

Indices of the fullerenes reactivity

From Endohedral Complexes to Endohedral Fullerene Covalent Derivatives: A Density Functional Theory Prognosis of Chemical Transformation of Water Endofullerene H2O@C60 upon Its Compression

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