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7 articles for “Computational catalysis”
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Multiscale Catalytic Strategies for Sustainable Chemical Production: Integrating Computational Catalysis, Process Technology and Biocatalytic Transformations
Abstract: The transition toward sustainable chemical manufacturing requires catalytic technologies capable of maximizing resource efficiency, minimizing greenhouse gas emissions, and enabling the utilization of renewable feedstocks. Recent advances in computational catalysis, process technology, and biocatalytic transformations have created opportunities for the development of integrated catalytic platforms spanning molecular, reactor, and process scales. Density functional theory (DFT), machine learning-assisted catalyst discovery, and multiscale modeling have accelerated the rational design of heterogeneous, homogeneous, …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 2, 2026 · pp. 27–35 Read article
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Integrated Computational and Bio-catalytic Transformations: DFT-Guided Mechanistic Insights, Machine Learning, and Nano-biocatalyst Engineering for Sustainable Catalysis
Abstract: Computational catalysis has emerged as a transformative scientific discipline that integrates quantum chemistry, molecular modeling, machine learning, and density functional theory (DFT) to understand catalytic mechanisms and design highly efficient catalytic systems for sustainable industrial applications. The increasing global demand for environmentally responsible chemical manufacturing has accelerated research on advanced catalytic materials including transition metal catalysts, metal–organic frameworks (MOFs), homogeneous catalysts, heterogeneous systems, and bimetallic catalysts involving nickel and iron. …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 2, 2026 · pp. 36–44 Read article
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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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Density Functional Theory (DFT): Understanding and Quantifying Molecular Structure of 2-D Materials
Abstract: Density Functional Theory (DFT) has emerged as a cornerstone in computational chemistry and materials science, offering a powerful framework for predicting electronic structures and properties of atoms, molecules, and solids. By focusing on electron density rather than wave functions, DFT simplifies the many-body problem through approximations like the local density approximation (LDA) and generalized-gradient approximations (GGAs). The Hohenberg-Kohn theorems establish the theoretical foundation, proving that ground-state properties are uniquely determined …
Published in Journal of Microelectronics and Solid State Devices · Vol. 12, Issue 2, 2025 · pp. 33–40 Read article
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Bimetallic Catalysis in Renewable Energy Applications: A Review
Abstract: The transition to renewable energy sources necessitates innovative catalytic solutions to improve efficiency and sustainability. Bimetallic catalysis, leveraging the synergistic effects of two distinct metals, has emerged as a promising strategy in various renewable energy applications. This review explores the unique properties and mechanisms of bimetallic catalysts, highlighting their roles in biomass conversion, hydrogen production, and CO2 reduction. We delve into the interplay of electronic and geometric effects in these …
Published in Journal of Catalyst & Catalysis · Vol. 11, Issue 2, 2024 · pp. 25–29 Read article
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Framework-Based Optimization of Catalysis Efficiency through Reaction Pathway Engineering
Abstract: The rational design of heterogeneous catalysts through framework-based approaches has emerged as a transformative strategy for controlling reaction pathways and enhancing catalytic efficiency. This paper examines recent advances in the optimization of catalytic performance through engineered frameworks, including metal-organic frameworks (MOFs), zeolites, and related porous materials. By integrating computational methods with experimental validation, researchers have achieved unprecedented control overactive site architecture, reactant confinement, and elementary reaction steps. This work reviews …
Published in Emerging Trends in Chemical Engineering · Vol. 13, Issue 2, 2026 · pp. 88–99 Read article
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Crystalline Materials: From Crystal Growth and Defect Engineering to Advanced Functional Applications
Abstract: Crystalline materials form the foundation of numerous modern technologies owing to their highly ordered atomic structures and exceptional physical, chemical, electrical, optical, and mechanical properties. Their periodic crystal lattices provide superior structural stability and enable precise control of electronic, thermal, and optical behavior, making them indispensable in microelectronics, photonics, energy storage, catalysis, aerospace, environmental remediation, and biomedical engineering. Rapid advances in crystal growth techniques, nanotechnology, and computational materials science have …
Published in International Journal of Crystalline Materials · Vol. 3, Issue 2, 2026 · pp. 23–31 Read article