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

Symmetry ◽  
2021 ◽  
Vol 13 (10) ◽  
pp. 1899
Author(s):  
Denis Sh. Sabirov ◽  
Ottorino Ori ◽  
Alina A. Tukhbatullina ◽  
Igor S. Shepelevich
Keyword(s):  
Information Entropy ◽  
Quantum Chemical ◽  
Topological Indices ◽  
Molecular Properties ◽  
Intermediate Position ◽  
Information Theoretic ◽  
Covalently Bonded ◽  
Fullerene Dimers ◽  
Chemical Techniques

Fullerene dimers and oligomers are attractive molecular objects with an intermediate position between the molecules and nanostructures. Due to the size, computationally assessing their structures and molecular properties is challenging, as it currently requires high-cost quantum chemical techniques. In this work, we have jointly studied energies, topological (Wiener indices and roundness), and information theoretic (information entropy) descriptors, and have obtained regularities in triad ‘energy–topology–symmetry’. We have found that the topological indices are convenient to indicating the most and least reactive atoms of the fullerene dimer structures, whereas information entropy is more suitable to evaluate odd–even effects on the symmetry of (C60)n. Quantum chemically assessed stabilities of selected C120 structures, as well as linear and zigzag (C60)n, are discussed.

Quantum information entropy and squeezing of 𝒫𝒯-symmetric potential

2021 ◽  
Vol 36 (10) ◽  
pp. 2150065
Author(s):  
Aarti Sharma ◽  
Pooja Thakur ◽  
Girish Kumar ◽  
Anil Kumar
Keyword(s):  
Phase Transition ◽  
Quantum Information ◽  
Information Entropy ◽  
Momentum Space ◽  
Quantum Mechanical ◽  
Position Space ◽  
Entropy Squeezing ◽  
Information Theoretic ◽  
Symmetric Potential ◽  
Quantum Mechanical Systems

The information theoretic concepts are crucial to study the quantum mechanical systems. In this paper, the information densities of [Formula: see text]-symmetric potential have been demonstrated and their properties deeply analyzed. The position space and momentum space information entropy is obtained and Bialynicki-Birula–Mycielski inequality is saturated for different parameters of the potential. Some interesting features of information entropy have been discussed. The variation in these entropies is described which gets saturated for specific values of the parameter. These have also been analyzed for the [Formula: see text]-symmetry breaking case. Further, the entropy squeezing phenomenon has been investigated in position space as well as momentum space. Interestingly, [Formula: see text] phase transition conjectures the entropy squeezing in position space and momentum space.

Rotational–vibrational resonance states

2020 ◽  
Vol 22 (27) ◽  
pp. 15081-15104 ◽  
Author(s):  
Attila G. Császár ◽  
Irén Simkó ◽  
Tamás Szidarovszky ◽  
Gerrit C. Groenenboom ◽  
Tijs Karman ◽  
...  
Keyword(s):  
First Principles ◽  
Quantum Chemical ◽  
Vibrational Resonance ◽  
Resonance States ◽  
Molecular Systems ◽  
Chemical Techniques

All molecular systems possess a significant number of rovibrational resonance states accessible via spectroscopic and scattering experiments, which can also be computed and rationalized by a variety of first-principles quantum-chemical techniques.

scholarly journals Molecular Properties of Carbon Crystal Cubic Structures

2020 ◽  
Vol 18 (1) ◽  
pp. 339-346 ◽  
Author(s):  
Hong Yang ◽  
Muhammad Kamran Siddiqui ◽  
Muhammad Naeem ◽  
Najma Abdul Rehman
Keyword(s):  
Graph Theory ◽  
Line Segment ◽  
Topological Indices ◽  
Molecular Properties ◽  
Chemical Graph ◽  
Atomic Properties ◽  
Chemical Graph Theory ◽  
Chemical Graphs ◽  
Graphical Structure ◽  
Carbon Crystal

AbstractGraph theory assumes an imperative part in displaying and planning any synthetic structure or substance organizer. Chemical graph theory facilitates in conception of the chemical graphs for their atomic properties. The graphical structure of a chemical involves atoms termed as vertices and the line segment between two different vertices are called edges. In this manuscript, our concentration is on the chemical graph of carbon graphite and cubic carbon. Additionally, we also define a procedure and calculate the degree based topological indices namely Zagreb type indices, Balaban, Forgotten and Augmented indices.

Quantum chemical calculations of molecular properties of V2O5 clusters

1991 ◽  
Vol 66 (2) ◽  
pp. 205-214 ◽  
Author(s):  
M. Witko ◽  
R. Tokarz ◽  
J. Haber
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Properties

The Information Theoretic Perspective on Context Aware Network Design

2012 ◽  
Vol 433-440 ◽  
pp. 5073-5077
Author(s):  
Jing Yao Wang ◽  
Meng Jia Li ◽  
Mei Song ◽  
Ying Hai Zhang
Keyword(s):  
Information Theory ◽  
Network Design ◽  
Information Entropy ◽  
Communication Systems ◽  
Network Performance ◽  
Theoretical Framework ◽  
Context Aware ◽  
Information Theoretic ◽  
The Future ◽  
The Relationship

Information theory has made great impact on the research of communication systems. However, analyze and design of networks has not benefited too much from information theory. Therefore, in this paper, we propose the information-theoretical framework of context aware network to explore the relationship between the information and the network performance. We also analyze the information traffic process in context aware network. To illustrate our approach, we analyze the architecture of context aware network by the information entropy produced in the network, and discuss the way to improve the performance of context aware in an information-theoretic perspective. The results in this paper may be also used to design other network and guide the future network design.

scholarly journals Study of 1st and 2nd order nonlinear optical( NLO ) properties of chalcone derivative 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one using quantum chemical techniques

2016 ◽  
Vol 4 (1) ◽  
Author(s):  
Ram Kumar Tiwari ◽  
Rakesh Kumar Singh
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Visible Range ◽  
Functional Theory ◽  
Nlo Properties ◽  
Nonlinear Properties ◽  
Chalcone Derivative ◽  
Chemical Techniques

The chalcone derivative 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one has been investigated by quantum chemical calculations carried out using density functional theory. The nonlinear optical properties of the molecule are studied in the gas phase. The study shows that the molecule is transparent in the entire visible range. The effect of position of functional groups on the mobility of charges in push-pull type of structure has been discussed. Nonlinear properties of the molecule show that the molecule has a potential candidature for organic NLO material.

Sign in / Sign up

Export Citation Format

Share Document