Computational Studies; From Molecules to Materials

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Half Title
Series
Title
Copyright
Dedication
Contents
Preface
About the Editor
List of Contributors
Chapter 1 DFT-Based Studies on Thermodynamic, Electronic, Optical, and Spectroscopic Aspects of Liquid Crystals: An Overview
	1.1 Introduction
	1.2 Liquid Crystal Classification
	1.3 Thermotropic LCs
		1.3.1 Nematic LCs
		1.3.2 Cholesteric LCs
		1.3.3 Discotic LCs
		1.3.4 Smectic LCs
	1.4 Lyotropic LCs
	1.5 Computational Method
	1.6 Results and Discussion
		1.6.1 4-Alkyl-4\'-Cyanobiphenyl Series
		1.6.2 Optimized Parameter Analysis
		1.6.3 Electronic and Global Parameter Analysis
		1.6.4 Electro-Optical Parameter Analysis
	1.7 4-n-Alkoxy-4\'-Cyanobiphenyl Liquid Crystal Series
		1.7.1 Thermal Parameter Variation with Homologous Number
		1.7.2 Electronic and Global Parameter Variation with Homologous Number
		1.7.3 Electro-Optical Parameter Variation with Homologous Number
		1.7.4 Raman and Absorption Spectra Analysis
	1.8 Conclusions and Viewpoints
		1.8.1 Acknowledgment
		1.8.2 Conflict of Interests
	References
Chapter 2 Spectroscopic Signatures of Some Organic Compounds: Theory Meets Experiment
	2.1 Introduction
	2.2 Tools of Study: Computational Details
	2.3 Results and Discussion
		2.3.1 Vibrational Analyses
		2.3.2 NMR Spectroscopic Analysis
	2.4 Conclusion
		2.4.1 Acknowledgments
	References
Chapter 3 Exploring the Properties of Vincosamide-N-Oxide, a Biologically Active Natural Compound by Density Functional Theory
	3.1 Introduction
	3.2 Investigations Based on DFT
		3.2.1 Computational Details and Molecular Structure
		3.2.2 Molecular Electrostatic Potential (MESP)
		3.2.3 HOMO, LUMO, and Global Reactivity Descriptors
		3.2.4 Nonlinear Optical Properties
		3.2.5 Local Reactivity Descriptors
		3.2.6 NBO Analysis
	3.3 Drug Properties
	3.4 Conclusion and Future Scope
	References
Chapter 4 Drugs, Drug–Biomolecule Interactions, and Drugs Delivery Systems: Quantum Chemical Approaches
	4.1 Introduction
		4.1.1 Novel Drug Delivery Systems
		4.1.2 Nanoparticles and Drug Delivery
	4.2 Methodology
	4.3 Result and Discussion
		4.3.1 Quantum Chemical Calculations of Drug Molecules
	4.4 Quantum Chemical Calculation of DPPC with Drug Molecule
	4.5 Quantum Chemical Calculation of DPPC with Functionalized CNTs
	4.6 Conclusions
	References
Chapter 5 Graphene-Based Nanomaterials (GBNs) and Their Biomedical Applications
	5.1 Introduction
	5.2 History of GBNs
	5.3 Synthesis
	5.4 Structures and Properties
		5.4.1 Graphene
		5.4.2 Graphene Oxide (GO)
		5.4.3 Reduced Graphene Oxide (rGO)
		5.4.4 Graphene Quantum Dots (GQDs)
		5.4.5 Graphene Nanoribbons (GNRs)
	5.5 Computational Studies on GBNs
	5.6 Functional Modification
	5.7 Biomedical Applications
		5.7.1 Drug/Gene Delivery
		5.7.2 Biosensor
		5.7.3 Bioimaging
		5.7.4 Tissue Engineering
		5.7.5 Photothermal Therapy (PTT)
		5.7.6 Antibacteria
	5.8 Health and Environmental Risks of GBNs
		5.8.1 Impact on the Environment
		5.8.2 Methods to Reduce Toxicity
	5.9 Conclusions
		5.9.1 Acknowledgments
		5.9.2 Competing Interests
	References
Chapter 6 Concept and Applications of Biomolecular Simulations
	6.1 Introduction
	6.2 Molecular Dynamics Simulations
		6.2.1 Basic Principles of Molecular Dynamic Simulations
		6.2.2 Periodic Boundary Conditions
		6.2.3 Simulation Protocols
		6.2.4 Applications of MD Simulations
		6.2.5 Challenges and Limitations in Molecular Dynamics Simulations
	6.3 QM/MM Calculations
		6.3.1 General Overview of QM/MM
	6.4 Case Studies of MD and QM/MM Methods
		6.4.1 Investigation of Role of a Crucial Dyad and Mechanistic Elucidation of Hydroxylation Mechanism in CYP450 from Mint Family
		6.4.2 Assessing the Impact of Various Water Models on the Structure and Function of Three Enzymes in CYP5450
		6.4.3 Effect of Allostery on the Capping Loop and Its Role in Catalysis in Dipeptide Epimerases of Enolase Family
	6.5 Conclusion
	References
Chapter 7 Soft Computing Technique towards the Geometry Optimization of Atomic Clusters
	7.1 Introduction
	7.2 Global Optimization (GO)
		7.2.1 Particle Swarm Optimization (PSO)
		7.2.2 Firefly Algorithm (FA)
		7.2.3 Artificial Bee Colony (ABC) Algorithm
		7.2.4 Bonobo Optimizer (BO)
		7.2.5 Artificial Neural Network (ANN)
		7.2.6 Convolutional Neural Network (CNN)
		7.2.7 Basin Hopping (BH)
		7.2.8 Simulated Annealing (SA)
		7.2.9 Genetic Algorithm (GA)
	7.3 Case Studies
		7.3.1 CNN and PSO in the Determination of GM Structures
		7.3.2 FA Integrated with DFT for the GO of Al42- Clusters
		7.3.3 ABC Algorithm in the Determination of GM Structures of Hypercoordinate Clusters
	7.4 Summary
		7.4.1 Acknowledgments
		7.4.2 Conflict of Interest
	References
Chapter 8 17 Atoms Magnesium Nanoclusters for Purification of Air-Forming Gases
	8.1 Introduction
	8.2 Nanoclusters Chemistry
	8.3 Types of Nanoclusters
	8.4 Surface Absorption and Various Absorption Methods
	8.5 Physical Adsorption
	8.6 Chemical Surface Adsorption
	8.7 Exchange Adsorption
	8.8 Factors Affecting Surface Absorption
	8.9 Examining Adsorption Behaviors through Theoretical Calculations
	8.10 Computational Chemistry
	8.11 Magnesium Nanoclusters for Purification of Air-Forming Gases: A DFT Approach
	8.12 Application of Mg17 (Mg16M; M=Be, Mg, and Ca) Nanocluster in Purification of N2 from Air
	8.13 Application of Mg17 (Mg16M; M = Be, Mg, and Ca) Nanocluster in Purification of CO from Air
	8.14 Application of Mg17 (Mg16M; M = Be, Mg, and Ca) Nanocluster in Purification of O2 from Air
	8.15 Conclusion
	References
Chapter 9 Effect of Confinement in Bonding and Catalysis
	9.1 Introduction
	9.2 Different Types of Geometrical Confinement
		9.2.1 Cucurbit[n]uril
		9.2.2 Fullerene Cages Cn [n = 60, 70, 80, 90, etc.]
	9.3 Catalysis Using Cucurbituril Cavities
	9.4 Catalysis Using Fullerene Cages
	9.5 Bonding inside Fullerene Cages
	9.6 Conclusion
		9.6.1 Acknowledgment
		9.6.2 Conflict of Interest
	References
Chapter 10 Computational Studies on the NLO Properties of Molecules and Clusters Containing Excess Electrons
	10.1 Introduction
	10.2 Background of the Excess Electron
	10.3 Computational Methodology
		10.3.1 Theoretical Background
		10.3.2 Computational Methods
		10.3.3 Characterization of the Excess Electron
	10.4 Strategies for Designing Molecules and Clusters with Excess Electrons
		10.4.1 Alkali-Metal-Based Excess Electron Compounds
		10.4.2 Alkaline-Earth-Based Excess Electron Compounds
		10.4.3 Transition Metal-Based Excess Electron Compounds
		10.4.4 Superalkali-Based Excess Electron Compounds
		10.4.5 Clusters with Excess Electrons
	10.5 Concluding Remarks
		10.5.1 Acknowledgment
	References
Chapter 11 Organic Semiconducting Materials in Electronic Devices
	11.1 Introduction
	11.2 Application of Organic Semiconducting Materials in Designing Electronic Devices and Their Properties
		11.2.1 Characteristic of the Single Molecular Diode
		11.2.2 Characteristic of the Organic Field Effect Transistor
		11.2.3 Characteristic of the Organic Solar Cells (Dye-Sensitized  Solar Cells)
		11.2.4 Computational Methodology
	11.3 Organic Molecular Diodes
		11.3.1 Analysis of Molecular System Taken from Figure 11.1: (a) S1 [p-Sexiphenyl-σ-TCNQ], (b) S2 [p-Sexiphenyl-σ-NTCDA]
		11.3.2 Analysis of Molecular System Taken from Figure 11.2: (a) S3 [TCNQ-σ-(TTF)], (b) S4 [TCNQ-σ-(DPh-BTBT)], (c) S5 [TCNQ-σ-(BEDT-TTF)]
	11.4 Organic Field Effect Transistors
		11.4.1 Analysis of Molecular System Taken from Figure 11.7: M1(2,2-bis(4-trifluoromethylphenyl)-5,5–bithiazole
		11.4.2 Analysis of Molecular System Taken from Figures 11.8a and 11.8b
	11.5 Dye-Sensitized Solar Cells
		11.5.1 Photovoltaic Performance Analysis
		11.5.2 Effect of Double Donor Moieties on the Performance of DSSC for Dyes 1–8
		11.5.3 Effect of Double Acceptor Moieties on the Performance of DSSC for Dyes 9 and 10
	11.6 Limitation of Organic Semiconducting Materials and Future Scope
	11.7 Conclusion
		11.7.1 Acknowledgment
	References
Chapter 12 Hydrogen Storage Efficiency of Isomeric Cu(I)-Triazine Complexes: In Quest of New Hydrogen Storage Material
	12.1 Introduction
	12.2 Theory and Computational Details
	12.3 Result and Discussion
		12.3.1 Mono- and Di-Cu(I)-Decorated Isomeric Triazine Systems
		12.3.2 H2 Adsorption on Mono- and Di-Cu(I)-Decorated Isomeric Triazine Systems
		12.3.3 ESP and NBO Analysis
	12.4 Bonding Nature Analysis
		12.4.1 Electron Localization Function (ELF)
		12.4.2 Noncovalent Interaction (NCI)
		12.4.3 Energy Decomposition Analysis (EDA)
		12.4.4 Partial Density of State (PDOS) Analysis
	12.5 Effect of Temperature on H2 Adsorption
	12.6 Conclusion
		12.6.1 Acknowledgments
	References
Chapter 13 Quantum Chemical Study on Pure and Silicon-Doped Activated Carbon Sheets
	13.1 Introduction
	13.2 Computational Methods
	13.3 Results and Discussions
		13.3.1 Geometrical Properties
		13.3.2 Electronic Properties
	13.4 Conclusions
	References
Chapter 14 Quantum Computing in Materials: A Perspective
	14.1 Introduction
	14.2 Quantum Computation
	14.3 Quantum Gates and Quantum-Circuit-Based Paradigm
	14.4 Quantum Algorithms
		14.4.1 Variational Quantum Eigensolver (VQE)
		14.4.2 Quantum Phase Estimation (QPE)
	14.5 Multiscale Quantum Computing
		14.5.1 Divide and Conquer (DC) Approach
		14.5.2 Correlation Energy Decomposition
	14.6 Conclusion
		14.6.1 Acknowledgments
		14.6.2 Conflict of Interest
	References
Index