Journal of the Indian Institute of Science最新文献_第3页

Microkinetic Modeling in Heterogeneous Catalysis: Challenges and Path Forward 多相催化的微动力学建模：挑战和前进的道路

IF 2.3 4区综合性期刊

Journal of the Indian Institute of Science Pub Date : 2025-09-05 DOI: 10.1007/s41745-025-00482-8

Paulami Majumdar

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Guest Editorial—JoIISc Special Issue on Quantum Mechanics 特邀评论：量子力学特刊

IF 2.3 4区综合性期刊

Journal of the Indian Institute of Science Pub Date : 2025-08-26 DOI: 10.1007/s41745-025-00479-3

Baladitya Suri, Subroto Mukerjee, Sudhir Kumar Vempati

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Deep Learning for Computational Heterogeneous Catalysis: Fundamentals and Applications 计算多相催化的深度学习：基础和应用

IF 2.3 4区综合性期刊

Journal of the Indian Institute of Science Pub Date : 2025-08-25 DOI: 10.1007/s41745-025-00484-6

Gaurav Deshmukh, Pushkar Ghanekar, Jeffrey Greeley

{"title":"Deep Learning for Computational Heterogeneous Catalysis: Fundamentals and Applications","authors":"Gaurav Deshmukh, Pushkar Ghanekar, Jeffrey Greeley","doi":"10.1007/s41745-025-00484-6","DOIUrl":"10.1007/s41745-025-00484-6","url":null,"abstract":"<div><p>In recent years, first principles computational methods such as Density Functional Theory (DFT) have occupied an indispensable position in a catalysis researcher’s toolkit. Together with increasingly detailed experimental characterization techniques, first principles methods have elucidated key relationships between the structure of a catalyst at the atomistic scale and its performance in terms of activity, stability, and selectivity trends. Today, there is a growing need to discover and design new catalysts to address the challenges linked to the sustainable production of fuels, chemicals, and energy. Computational workflows for rapid and automated screening of catalysts can aid in this quest to discover new catalysts; however, DFT calculations remain a significant bottleneck in such workflows, requiring enormous computational resources. Recently, machine learning-based approaches involving neural networks, commonly termed as deep learning, have promised to greatly accelerate molecular and materials property prediction. Many deep learning models, including artificial neural networks, graph neural networks, and large language models, have been employed as efficient surrogates for DFT in catalytic property estimation, molecular dynamics simulations, electronic structure prediction, among other applications. In this review, we discuss the fundamentals and applications of deep learning models in the context of computational heterogeneous catalysis. We examine the architecture of each model and discuss strategies that allow efficient mapping of atomistic structures to their properties. In addition, we review various open, materials datasets that have catalysed the emergence of foundation models that work across the periodic table. Lastly, we discuss specific applications of deep learning models in typical computational catalysis workflows, such as descriptor estimation, kinetic barrier calculations, enhanced sampling approaches, and briefly explore potential future applications.</p></div>","PeriodicalId":675,"journal":{"name":"Journal of the Indian Institute of Science","volume":"105 :","pages":"571 - 595"},"PeriodicalIF":2.3,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148695180","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electro-Chemo-Mechanical Properties of 2D Materials for Energy Storage: Computational Frontiers 二维储能材料的电化学力学性能：计算前沿

IF 2.3 4区综合性期刊

Journal of the Indian Institute of Science Pub Date : 2025-08-22 DOI: 10.1007/s41745-025-00485-5

Joy Datta, Dibakar Datta

{"title":"Electro-Chemo-Mechanical Properties of 2D Materials for Energy Storage: Computational Frontiers","authors":"Joy Datta, Dibakar Datta","doi":"10.1007/s41745-025-00485-5","DOIUrl":"10.1007/s41745-025-00485-5","url":null,"abstract":"<div><p>Two-dimensional materials (2DM) and their heterostructures (2D + nD, where n = 0, 1, 2, 3) hold significant promise for electrochemical energy storage systems (EESS), such as batteries. 2DM can act as van der Waals (vdW) slick interfaces between conventional active materials (e.g., silicon) and current collectors, enhancing interfacial adhesion and mitigating stress-induced fractures. They can also serve as alternatives to traditional polymer binders (e.g., MXenes), highlighting the importance of interfacial mechanics between 2DM and active materials. During charge/discharge cycles, intercalation and deintercalation processes substantially affect the mechanical behavior of 2DM used as binders, collectors, or electrodes. For example, porous graphene networks have demonstrated capacities up to five times greater than traditional graphite anodes. However, modeling 2DM in EESS remains challenging due to the complex coupling between electrochemistry and mechanics. Defective graphene, for instance, promotes strong adatom adsorption (e.g., Li⁺), which can hinder desorption during discharge, thereby influencing mechanical properties. Despite the promise of 2DM, most current studies fall short in capturing these critical chemo-mechanical interactions. This perspective provides a comprehensive overview of recent advances in understanding the mechanical behavior of 2DM in EESS. It identifies key modeling challenges and outlines future research directions. Multiscale modeling approaches—including atomistic and molecular simulations, continuum mechanics, machine learning, and generative artificial intelligence—are discussed. This work aims to inspire deeper exploration of the chemo-mechanics of 2DM and offer valuable guidance for experimental design and optimization of 2DM-based EESS for practical applications.</p></div>","PeriodicalId":675,"journal":{"name":"Journal of the Indian Institute of Science","volume":"105 :","pages":"513 - 545"},"PeriodicalIF":2.3,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s41745-025-00485-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148695236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

First-Principles Insights into Pressure-Induced Structural Transformations in Molecular Solids 分子固体中压力诱导结构转变的第一性原理

IF 2.3 4区综合性期刊

Journal of the Indian Institute of Science Pub Date : 2025-08-20 DOI: 10.1007/s41745-025-00483-7

Pranab Gain, Shovan Das, Ayan Datta

{"title":"First-Principles Insights into Pressure-Induced Structural Transformations in Molecular Solids","authors":"Pranab Gain, Shovan Das, Ayan Datta","doi":"10.1007/s41745-025-00483-7","DOIUrl":"10.1007/s41745-025-00483-7","url":null,"abstract":"<div><p>The behaviour of materials under extreme conditions, especially high pressure, introduces a realm of transformative possibility. High pressure induces structural modifications, phase transitions, and alterations in material properties, often leading to the emergence of new crystal structures and unique functionalities. Exploring the effects of pressure on materials, both experimentally and computationally, has become a critical area of study, offering avenues for the development of materials with unprecedented properties and applications such as the development of novel superconductors, high-efficiency thermoelectric materials, and advanced energy storage systems. The growing accuracy and computational efficacy continue to enable the prediction of new material phases, which are still beyond the reach of experimental techniques. This review highlights the key contributions of first-principles studies to the field of pressure-induced structural transformations, with a focus on materials ranging from simple metals to complex systems. Pressure-induced transformations enable exotic material states, such as hydrogen sulfide (H<span>(_3)</span>S) exhibiting superconductivity at 203 K under 150 GPa and iron tetracarbonyl [Fe(CO)<span>(_4)</span>] adopting a square-planar configuration at 2 GPa. Through an analysis of these transformations, we aim to provide a detailed understanding of how pressure modifies the atomic, electronic, and mechanical characteristics of materials and hope to investigate the implications of these changes for the development of functional materials, including superhard, superconductor, thermoelectric, and energy storage materials.</p></div>","PeriodicalId":675,"journal":{"name":"Journal of the Indian Institute of Science","volume":"105 :","pages":"597 - 612"},"PeriodicalIF":2.3,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148695440","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Review on the Applications of “Catalysis Under 2D-Cover” for Small Molecule Activation “2d覆盖催化”在小分子活化中的应用综述

IF 2.3 4区综合性期刊

Journal of the Indian Institute of Science Pub Date : 2025-08-20 DOI: 10.1007/s41745-025-00481-9

Athira Jayasankar, Sooraj Kunnikuruvan

{"title":"A Review on the Applications of “Catalysis Under 2D-Cover” for Small Molecule Activation","authors":"Athira Jayasankar, Sooraj Kunnikuruvan","doi":"10.1007/s41745-025-00481-9","DOIUrl":"10.1007/s41745-025-00481-9","url":null,"abstract":"<div><p>Development of catalysts for the sustainable and energy-efficient valorisation of small molecules has gained much attention in recent years. In this regard, a large number of catalysts have been developed, especially organometallic and heterogeneous catalysts. However, the poor stability, selectivity, sintering, and poisoning effects limit the application of these catalysts. ‘Confined catalysis’, in which catalytic processes take place within a unique chemical environment created by confinement within the catalytic system, has emerged as an effective strategy to enhance the activity, selectivity, and stability of catalysts for small molecule activation. This review explores various two-dimensional (2D) confined catalytic systems and their applications in the conversion of small molecules such as CO<span>(_{2})</span>, N<span>(_2)</span>, NH<span>(_3)</span>, H<span>(_2)</span>O, and O<span>(_{2})</span> into value-added products. Specifically, it highlights recent computational studies, offering insight into the effect of structure and electronic structure of the catalytic systems, interaction between molecules, catalyst surface in confined spaces, etc., on small molecule activation.</p></div>","PeriodicalId":675,"journal":{"name":"Journal of the Indian Institute of Science","volume":"105 :","pages":"467 - 497"},"PeriodicalIF":2.3,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148695439","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Comparing Probability Distributions: Application to Quantum States of Light 比较概率分布：应用于光的量子态

IF 2.3 4区综合性期刊

Journal of the Indian Institute of Science Pub Date : 2025-08-02 DOI: 10.1007/s41745-025-00474-8

Soumyabrata Paul, V. Balakrishnan, S. Ramanan, S. Lakshmibala

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Interference in Quantum Mechanics 量子力学中的干涉

IF 2.3 4区综合性期刊

Journal of the Indian Institute of Science Pub Date : 2025-07-30 DOI: 10.1007/s41745-025-00477-5

Urbasi Sinha, Debadrita Ghosh

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The Journey from Classical to Quantum Mechanics 从经典力学到量子力学的旅程