This volume provides a comprehensive introduction to computational materials science, focusing on both fundamental theory and practical applications. The book serves as an essential resource for the researchers working at the intersection of materials science and practical computational techniques. The authors present an in-depth examination of the theoretical principles that govern the behaviour and properties of materials in the context of computational analysis, providing a strong connection to the research areas of quantum mechanics, statistical mechanics, and thermodynamics. The book serves as a platform for the materials community interested in the transition to computational methodologies, detailing state-of-the-art simulation and modelling techniques like density functional theory, molecular dynamics, and finite element analysis.

Autorentext

Dr. Amodini Mishra's research expertise lies in the development of advanced along with focuses on understanding the structure-property relationships towards exploring the potential applications in energy, environment, and healthcare.

Ajit Sharma experience in academic and research with specialization in developing nanocomposites, catalytic filters and advanced materials for energy and environmental applications.

Dr. Sudheesh K. Shukla working the field of translational research and the development of bioelectronic devices for disease detection and environmental applications. His research integrates chemistry (material science) and engineering to advance healthcare and environmental monitoring.

Dr. Anju Mishra research primarily concentrates on developing innovative catalysts for sustainable materials which offering environmentally friendly and efficient approach to traditional methods of computational materials.

Mr. Virat Dixit is a visionary materials science engineer at the forefront of innovation, bridging the gap between quantum physics and materials science. With his distinctive blend of scientific expertise and industry experience, he continues to drive innovation and excellence in the field of computational materials along with advance technology.

Inhalt

Molecular Simulation Approaches to Elucidate the Structure and Antimicrobial Mechanisms of Amphipathic Helical Peptides.- Emission property of grey particle emerged in the interreact of 84Kr36+Em interaction.- Gamma Radiation and Its Influence on Fibre Modified Concrete.- Image-Based Estimation of Surface Roughness in Monel K-500 Using Stationary Wavelet Transform.- Detecting Media Access Control Address Randomization and Its Impact on Internet of Things Devices.- IoT-Based Smart Rail-Gate Safety Alert System for Accident Prevention and Real-Time Monitoring.- Precision Soil Analysis Made Affordable with Electrochemical Sensors.- Violence Detection Based on Multisource CNN with Handcraft features.- Artificial Intelligence, Quantum Tools, and the Ethics of Smart Biomedical Materials.- Integrative Machine Learning Approaches for Pulmonary Health Prediction Using Demographic, Cardiopulmonary Parameters.- Enhanced Relief-F Based Violence Detection in Primary Schools Using Multi-Sensor Fusion.- Fire and Gas Leakage Detection Using Arduino.- Fake News Classification with Logistic Regression and Transformer-Based Techniques.- Modern Radiation Therapy Techniques for Measurements of Ultraviolet Radiation.- Artificial Intelligence and Cloud Computing based Model and Design of E-Vehicles Integrated with Wireless Technology and Sensors.- Dynamic Data Transmission with New Routing Protocols For Network Lifetime Enhancement.- A Computational Study for Structural Attributes of Ternary Calcium Chalcogenide Alloys: A First Principal Approach.- Design and Analysis of Harmonic Filters for Nonlinear Electrical Loads and Power Quality Measurement.- A Robust Dual-Stage Enhancement Method for Accurate Mass Detection in Mammograms.- Dynamic Economic Load Dispatch for Thermal and Wind Generator with Ramp, Reserve Constraints.- AI and Computational Modeling for Advanced Therapeutic Systems: From Design to Biological Targeting.- Advancements in Heat Exchanger Performance: Strategies and Applications for Enhanced Efficiency.- A Synergistic Hybrid Algorithm of Modified Perturb and Observe and Particle Swarm Optimization for Advancing Photovoltaic System Efficiency.- Finite Element Method Analysis of Photonic Crystal Fiber Based Biosensor design for Refractive Index Sensing.