(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C<sub>60</sub> Fullerenes

(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C<sub>60</sub> Fullerenes

In the case of certain chemical compounds, especially organic ones, electrons can be delocalized between different atoms within the molecule. These resulting bonds, known as resonance bonds, pose a challenge not only in theoretical descriptions of the studied system but also present difficulties in...

Full description

Bibliographic Details
Main Author:	Jacek Siódmiak
Format:	Article
Language:	English
Published:	MDPI AG 2024-02-01
Series:	Entropy
Subjects:	fullerene resonance bonds Shannon entropy intrinsic vibrations eigenfrequency vibrational mode
Online Access:	https://www.mdpi.com/1099-4300/26/3/214

Similar Items

Covalently Bonded Fullerene Nano-Aggregates (C<sub>60</sub>)<i><sub>n</sub></i>: Digitalizing Their Energy–Topology–Symmetry
by: Denis Sh. Sabirov, et al.
Published: (2021-10-01)

SOME CALCULUS RELATIONS FOR DETERMINING SOME OF THE MECHANICAL PROPERTIES OF COMPOSITE SANDWICH BARS REINFORCED WITH METAL FABRIC
by: Cosmin-Mihai MIRIŢOIU
Published: (2014-05-01)

Evaluation of the Biodistribution of Serinolamide-Derivatized C<sub>60</sub> Fullerene
by: Nicholas G. Zaibaq, et al.
Published: (2020-01-01)

Functionalization of Graphene by π–π Stacking with C<sub>60</sub>/C<sub>70</sub>/Sc<sub>3</sub>N@C<sub>80</sub> Fullerene Derivatives for Supercapacitor Electrode Materials
by: Piotr Piotrowski, et al.
Published: (2022-03-01)

The Second Derivative of Fullerene C<sub>60</sub> (SD-C<sub>60</sub>) and Biomolecular Machinery of Hydrogen Bonds: Water-Based Nanomedicine
by: Lidija R. Matija, et al.
Published: (2023-11-01)

Antioxidant Potential of Aqueous Dispersions of Fullerenes C<sub>60</sub>, C<sub>70</sub>, and Gd@C<sub>82</sub>
by: Ivan V. Mikheev, et al.
Published: (2021-05-01)

A NUMERICAL STUDY REGARDING THE INFLUENCE OF THE LONGITUDINAL EXTENT OF A T-SHAPED CRACK ON THE EIGENFREQUENCY DECREASE OF CANTILEVER BEAMS
by: Cristian Tufisi, et al.
Published: (2018-12-01)

A NUMERICAL STUDY REGARDING THE INFLUENCE OF THE LONGITUDINAL EXTENT OF A T-SHAPED CRACK ON THE EIGENFREQUENCY DECREASE OF CANTILEVER BEAMS
by: Cristian Tufisi, et al.
Published: (2018-12-01)

Practical Modal Analysis of a Prototyped Hydrogenerator
by: Allan de Barros, et al.
Published: (2021-11-01)

Developing a new focal vibration and heat therapy system
by: Abbasimoshaei Alireza, et al.
Published: (2023-09-01)

About Free Interfacial Vibrations of Thin Elastic Circular Cylindrical Shells
by: G.R. Ghulghazaryan, et al.
Published: (2013-12-01)

Investigating the Resonance Energy and Charge Transfer in the Clonidine and C60-Clonidine-Fullerene Carriers with Quantum Chemistry Calculations
by: Mahsa Dastpak
Published: (2016-06-01)

Simultaneous Quantification of Fullerenes C<sub>60</sub> and C<sub>70</sub> in Organic Solvents by Excitation–Emission Matrix Fluorescence Spectroscopy
by: Ivan V. Mikheev, et al.
Published: (2023-03-01)

An application of Mueller's method for determining eigenfrequencies of vibrations of viscoelastic bodies with frequency-dependent characteristics of a material
by: Dmitrii A. Oshmarin, et al.
Published: (2022-03-01)

Supramolecular frameworks based on [60]fullerene hexakisadducts
by: Andreas Kraft, et al.
Published: (2017-01-01)

Facile Multiple Alkylations of C<sub>60</sub> Fullerene
by: Kazuhira Miwa, et al.
Published: (2022-01-01)

Microcavity Enhanced Raman Spectroscopy of Fullerene C<sub>60</sub> Bucky Balls
by: Vinayaka H. Damle, et al.
Published: (2020-03-01)

Design of Circular Composite Cylinders for Optimal Natural Frequencies
by: Gokhan Serhat
Published: (2021-06-01)

Water-Soluble Fullerene C<sub>60</sub> Derivatives Are Effective Inhibitors of Influenza Virus Replication
by: Ekaterina O. Sinegubova, et al.
Published: (2023-03-01)

SPECIFYING RESONANCE DIAGRAMS OF COMPACT AEROGENERATOR BLADES
by: Andrey S. Gurinov, et al.
Published: (2018-07-01)

Shannon Entropy in Stochastic Analysis of Some Mems
by: Marcin Kamiński, et al.
Published: (2022-07-01)

Effects of Aqueous Dispersions of C<sub>60</sub>, C<sub>70</sub> and Gd@C<sub>82</sub> Fullerenes on Genes Involved in Oxidative Stress and Anti-Inflammatory Pathways
by: Elena V. Proskurnina, et al.
Published: (2021-06-01)

Natural Frequencies Calculation of Composite Annular Circular Plates with Variable Thickness Using the Spline Method
by: Saira Javed
Published: (2022-02-01)

Influence of the Fixation Stiffness on the Vibrations of Short Single-Binding Beams
by: Alexander O. Shimanovsky, et al.
Published: (2018-03-01)

Interaction of eigenmodes in a spherical dielectric resonator
by: Yu.V. Svishchov
Published: (2019-12-01)

Small-angle neutron scattering by liquid systems of fullerenes С60 and С70
by: L. A. Bulavin, et al.
Published: (2018-09-01)

Study of Spectroscopy and Thermodynamic Properties for Germanium Tetrafluoride GeF4 Molecular and Study of Potential Energy Curve for Bond (Ge-F)
Published: (2011-02-01)

Combinatorics of Edge Symmetry: Chiral and Achiral Edge Colorings of Icosahedral Giant Fullerenes: C<sub>80</sub>, C<sub>180</sub>, and C<sub>240</sub>
by: Krishnan Balasubramanian
Published: (2020-08-01)

Simulation-Based Generation of Representative and Valid Training Data for Acoustic Resonance Testing
by: Matthias Heinrich, et al.
Published: (2020-09-01)

Numerical Simulation of Interaction between Kr+ Ion and Rotating C<sub>60</sub> Fullerene towards for Nanoarchitectonics of Fullerene Materials
by: Aleksandr V. Lun-Fu, et al.
Published: (2021-10-01)

Investigation on Eigenfrequency of a Cylindrical Shell Resonator under Resonator-Top Trimming Methods
by: Kai Zeng, et al.
Published: (2017-09-01)

Distributed Polarizability Model for Covalently Bonded Fullerene Nanoaggregates: Origins of Polarizability Exaltation
by: Denis Sh. Sabirov, et al.
Published: (2022-12-01)

Halogen Bonding Involving I<sub>2</sub> and d<sup>8</sup> Transition-Metal Pincer Complexes
by: Marek Freindorf, et al.
Published: (2021-04-01)

Mono- and Di-Pyrene [60]Fullerene and [70]Fullerene Derivatives as Potential Components for Photovoltaic Devices
by: Piotr Piotrowski, et al.
Published: (2021-03-01)

Donor–Acceptor Complexes of (5,10,15,20-Tetra(4-methylphenyl)porphyrinato)cobalt(II) with Fullerenes C<sub>60</sub>: Self-Assembly, Spectral, Electrochemical and Photophysical Properties
by: Nataliya G. Bichan, et al.
Published: (2022-12-01)

Probing C<sub>60</sub> Fullerenes from within Using Free Electron Lasers
by: Nora Berrah
Published: (2022-07-01)

Rubrene-Directed Structural Transformation of Fullerene (C<sub>60</sub>) Microsheets to Nanorod Arrays with Enhanced Photoelectrochemical Properties
by: Ning Chen, et al.
Published: (2022-03-01)

Hybrid Molecules Based on Fullerene C<sub>60</sub> and Spiropyrans as a Promising Approach to the Creation of Anticancer Drugs
by: Artur A. Khuzin, et al.
Published: (2021-11-01)

Adsorption of amino acids by fullerenes and fullerene nanowhiskers
by: Hideo Hashizume, et al.
Published: (2015-12-01)

Analysis of collision vibration in two-degree-of-freedom system without damping subjected to periodic excitation (Derivation of analytical solutions for 1/2nd order sub-harmonic resonance)
by: Tatsuhito AIHARA, et al.
Published: (2016-11-01)