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87 articles for “Transition states”
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Role of Quantum Chemistry in Catalysis: A Comprehensive Review
Abstract: Catalysis plays a crucial role in modern chemical manufacturing, energy conversion, and environmental protection by enabling chemical reactions to occur more rapidly, selectively, and with reduced energy consumption. A fundamental understanding of catalytic processes at the atomic and electronic levels is essential for the rational design and optimization of catalysts. Quantum chemistry has emerged as a powerful theoretical and computational framework that enables detailed investigation of electronic structure, reaction energetics, …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 1, 2026 · pp. 01–16 Read article
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Using Machine Learning to Guess Photochemical Reaction Pathways
Abstract: Photochemical reactions are crucial to many activities in the fields of energy conversion, environmental cleanup, and synthetic chemistry. However, predicting their causes and results effectively is still very hard since they entail excited electronic states, nonadiabatic transitions, and complicated potential energy surfaces. Machine learning (ML) has been a powerful technique to go along with classic quantum chemistry methods in the last few years. It offers better prediction capability and lower …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 01–12 Read article
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Calculating the Normalized Absorption Population and Maximium Quantum Number of Electronic States of Isotopic B11H1 AND B11H2 of Boron Hydride Molecules
Abstract: A calculation has been carried out for the theoretical calculation of some of the spectroscopic properties of isotopic B11H1 and B11H2 Boron Hydride molecules, such as the population of the absorption spectrum of electronic transitions X, A and B as a function of the temperature in the range from 50 to 500 K, and values of J in the range of 0 to 20. It was found that the values …
Published in Emerging Trends in Chemical Engineering · Vol. 2, Issue 3, 2015 · pp. 42–49 Read article
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Microwave-Assisted Synthesis of Li₃Ba₂Gd₃(MoO₄)₈ Phosphors Doped with Pr³⁺ and Sm³⁺ for High-Performance Red Emission in LED Applications
Abstract: In this study, we report the successful synthesis of Li₃Ba₂Gd₃(MoO₄)₈ (RE³⁺ = Pr³⁺, Sm³⁺) phosphors using a novel, microwave-assisted solid-state reaction method at ambient temperature. The synthesis involved the use of analytical grade reagents including Lithium Nitrate (LiNO₃), Barium Nitrate, Gadolinium Nitrate (Gd(NO₃)₃·6H₂O), Ammonium Molybdate ((NH₄)₆Mo₇O₂₄·24H₂O), and high-purity oxides of Praseodymium (Pr₂O₃) and Samarium (Sm₂O₃). The reagents were mixed in stoichiometric ratios, ground thoroughly in a pestle and mortar, and …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 18–32 Read article
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Study of Finite State Machines as Language Recognizer
Abstract: Finite State Machines (FSMs) play a fundamental role in computer science and linguistics as language recognizers. This study presents an exploration of the principles and applications of FSMs as efficient tools for recognizing formal languages. The study delves into the theoretical foundations of FSMs and their practical implementation in various language recognition tasks. The fundamental ideas of FSMs, including as states, transitions, and input symbols, are introduced in this study. …
Published in International Journal of Data Structure Studies · Vol. 1, Issue 1, 2023 · pp. 18–24 Read article
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Advanced Computational Models for Predicting Molecular Interactions
Abstract: Understanding molecular interactions is essential for a number of disciplines, including biochemistry, materials science, and medication development. Traditional experimental methods, while accurate, are often time-consuming and expensive. Advanced computational models have emerged as powerful tools to predict molecular interactions efficiently. In order to predict the behavior and interactions of molecules at the atomic and subatomic levels, this paper reviews the most recent developments in computational techniques, such as machine learning …
Published in International Journal of Advance in Molecular Engineering · Vol. 2, Issue 1, 2024 · pp. 8–13 Read article
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Study of Algebraic Structures in Discrete Mathematics and Its Applications
Abstract: Algebraic structures such as groups, rings, fields, semi groups, and lattices form the foundational framework of discrete mathematics. These structures are defined by specific sets and operations that follow algebraic laws, enabling a systematic approach to problem-solving in various domains. This paper explores the theoretical principles of these algebraic systems and highlights their vital role in computer science, cryptography, automata theory, coding theory, and software engineering. By examining their properties …
Published in Emerging Trends in Symmetry · Vol. 1, Issue 1, 2025 · pp. 35–40 Read article
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Impact of Partially Observable Markov Decision Process in Next Generation Satellite for Remote Sensing
Abstract: The integration of Partially Observable Markov Decision Processes (POMDPs) in next- generation satellite systems represents a transformative advancement in remote sensing technology. This article explores how POMDP frameworks address the inherent uncertainties and incomplete observability challenges in satellite operations, including dynamic task scheduling, resource allocation, and adaptive sensing strategies. By modeling satellite decision-making under uncertainty, POMDPs enable autonomous systems to optimize mission objectives while managing constraints such as limited power, …
Published in International Journal of Satellite Remote Sensing · Vol. 3, Issue 2, 2025 · pp. 20–28 Read article
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Review of Carbohydrate Conversion Using of Catalytic Study
Abstract: Carbohydrates make up around 75% of yearly biomass resources, with cellulose as the most attractive due to its widespread access and, very significantly, the fact that it will not conflict with meals. To liberate the components of lignocellulosic material, it can be fractionated using thermochemical and physical processes, as well as biological and other biochemical methods. Components like Lignin, hemicellulose, and cellulose with cellulose making for almost near about 45 …
Published in Journal of Catalyst & Catalysis · Vol. 9, Issue 1, 2022 · pp. 35–39 Read article
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Digital Twin-Driven Structural Health Monitoring and Energy Management of IoT-Enabled Energy-Storing Polymer Composites Using Explainable Machine Learning
Abstract: Energy storing polymer composites are widely utilized in intelligent structural systems, because of their mechanical and electrochemical properties. But, under varying thermo-mechanical and environmental conditions, it is important to have accurate degradation monitoring for real-time industrial process is challenging. In this work, an explainable machine-learning framework for structural health monitoring and adaptive energy management of polymer composites with energy storage capacity is proposed in an IoT environment with the help …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 Read article
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Modeling the Novel Coronavirus Disease (COVID-19) as Hidden Markov Chains
Abstract: The Hidden Markov Model has over the years been an appropriate method for modeling diseases such as HIV AIDS, heart failure, and so on. With the ongoing pandemic affecting Nigeria by being responsible for 2,745 death cases out of 207,616 confirmed cases as of October 10, 2021, the need to study an important parameter of COVID-19, the case fatality rate by building a model and estimating the case fatality rate …
Published in Research & Reviews : Journal of Statistics Read article
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Biophysical Properties and Spin Transport in Hemoglobin, Heme Along the Easy Magnetic Fe-N Symmetric Axis
Abstract: Many physical processes that take place in human and animal hemoglobin are associated with a transport of minerals, air, charge carriers, ions, and spin. They are greatly influenced by external electric and magnetic fields, the concentration of mineral intake, pH value, thermal conditions, and the structure of hemoglobin. In this research, emphasis is given to spin transport in hemoglobin, where a weak spin transport is noticed. In order to clarify …
Published in Research & Reviews : Journal of Physics · Vol. 14, Issue 3, 2025 · pp. 45–62 Read article
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LEVERAGING ON ENERGY MIX FOR TRANSITION FROM CURRENT ENERGY SITUATION TO CLEAN ENERGY ENVIRONMENT IN NIGERIA
Abstract: Clean Energy Environment is vital for health, wealth, industrial output and economic growth. This paper x-rays possibilities of leveraging on energy mix to transit from current state to Clean Energy Environment in Nigeria. Current energy situation were carefully checked and mitigation strategies identified. Findings revealed that there are a lot of pollution of our environment due to energy deficit, inadequate utilization of renewable energy, lack of strategic management skills, decadence …
Published in Journal of Alternate Energy Sources & Technologies · Vol. 13, Issue 1, 2022 · pp. 21–28 Read article
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Idempotent Semiring Path Algebras and Fuzzy Dominance Automata for Multi-State Communication Reliability
Abstract: A semiring-based theory is proposed for multi-state communication reliability with fuzzy dominance constraints. Links are weighted in the max-product semiring, while nodes carry dominance coefficients and operating states that modulate admissible transitions in a weighted automaton. The paper derives semiring matrix products, Kleene closures, fixed point equations, congestion-regularized path scores, and reliability inequalities. A fuzzy dominance automaton is introduced so that route selection depends not only on link reliability but …
Published in Research & Reviews: Discrete Mathematical Structures · Vol. 13, Issue 2, 2026 · pp. 07–14 Read article
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Symmetry Breaking in Mathematical Models: Bifurcation, Chaos, and Pattern Formation
Abstract: Symmetry breaking serves as a central organizing principle in the understanding of nonlinear systems across physics, biology, chemistry, and engineering. When a system transitions from a symmetric state to an asymmetric configuration, it often signals the onset of new structures, dynamic behaviors, or even chaotic regimes. This review explores symmetry breaking from the theoretical and mathematical perspectives of bifurcation theory, chaos theory, and pattern formation. We discuss how small parameter …
Published in Emerging Trends in Symmetry · Vol. 1, Issue 2, 2025 · pp. 25–30 Read article
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Designing and Testing of various types of SRAM topologies with 90nm Technology
Abstract: VLSI technology provides a way for designing compact devices which are useful to human for leading their day to day, the advancement in the technology provides high speed and power consuming appliances. In this category, intend to design an application with high data rate and low power, memory efficient device and Static Random-Access Memory (SRAM) is structured. Improvement in the technology comprises of scaling down the design process and impact …
Published in Journal of Electronic Design Technology · Vol. 13, Issue 1, 2022 · pp. 12–16 Read article
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Enhancing Energy Efficiency of Residential Buildings by Using Phase Change Biomaterials for Adaptive Thermal Envelopes
Abstract: Phase change biomaterials represent a cutting-edge solution in sustainable building design, offering a dynamic approach to thermal regulation. Derived from natural sources such as plant oils and waxes, these materials undergo reversible phase transitions, transitioning between solid and liquid states in response to changes in temperature. This unique property enables phase change biomaterials to store and release thermal energy effectively, making them highly valuable for enhancing energy efficiency and thermal …
Published in Journal of Refrigeration, Air conditioning, Heating and ventilation · Vol. 12, Issue 2, 2025 · pp. 17–25 Read article
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Photochemical Materials for Light-responsive Optical Switching: AI-optimized Design of Dynamic Visual Effects
Abstract: This paper presents an in-depth investigation into the design and behavior of photochemical materials that generate optical illusions and dynamic visual effects through light-induced molecular transformations. The study focuses on advanced photoresponsive compounds such as azobenzene and spiropyran derivatives, emphasizing their reversible optical transitions governed by photoisomerization, phase transitions, and photochromism in solid-state and polymeric matrices. Spectroscopic and kinetic analyses are employed to evaluate the influence of light wavelength, material …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 13–27 Read article
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Marine Microbial Ecology: A Comprehensive Review of Interactions, Symbiosis, and Bioprospecting.
Abstract: Marine microorganisms constitute the largest and most dynamic fraction of Earth's biodiversity, governing vital ecosystem functions ranging from global biogeochemical cycling to host-specific symbiotic associations. This review provides a comprehensive synthesis of the complex interaction networks within marine microbial communities. We first explore the theoretical foundations of microbial niche construction and evolutionary dynamics in the ocean. Subsequent sections dissect micro-scale interactions within the phycosphere, where chemical gradients dictate cross-kingdom mutualisms …
Published in International Journal of Marine Life · Vol. 3, Issue 1, 2026 · pp. 6–16 Read article
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SYNTHESIS AND CHARACTERIZATION OF Mn2+ DOPED LiPbX3(X = Cl, Br, I)
Abstract: In this paper the structural, electronic and optical properties of Mn doped Pb based cubic perovskites LiPbX3(X= Cl, Br and I) were studied by wet chemical method (sol gel method). For Mn doped LiPbX3(X= Cl, Br and I) NCs, MnCl2 and PbBr2 were added in molar feed ratio 1.35 mole% and nan crystal were examine with the help of TEM and their structure were confirmed by X-ray diffraction (XRD). Additionally, …
Published in Journal of Polymer & Composites · Vol. 12, Issue 6, 2024 · pp. 48–54 Read article