Dibakar Datta
YOU?
Author Swipe
View article: Electro-Chemo-Mechanical Properties of 2D Materials for Energy Storage: Computational Frontiers
Electro-Chemo-Mechanical Properties of 2D Materials for Energy Storage: Computational Frontiers Open
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 b…
View article: Evaluating Anatomy Teaching–learning Methods: Evidence-based Insights from an Institute of National Importance
Evaluating Anatomy Teaching–learning Methods: Evidence-based Insights from an Institute of National Importance Open
Introduction: Anatomy education is essential for clinical competence, impacting diagnostic accuracy, decision-making, and surgical outcomes. Despite curriculum reforms and technological advancements, variability in teaching methods and red…
View article: Generative AI for discovering porous oxide materials for next-generation energy storage
Generative AI for discovering porous oxide materials for next-generation energy storage Open
View article: Exploring Learning Approaches of Generation Z Medical Students
Exploring Learning Approaches of Generation Z Medical Students Open
Background: Medical education in India has adopted Competency-Based Medical Education, which focuses on learner-centered approaches to develop competent healthcare professionals. The knowledge of students’ learning styles helps develop ped…
View article: Computational Study of Li+ Solvation Structures in Fluorinated Ether, Non-Fluorinated Ether, and Organic Carbonate-Based Electrolytes at Low and High Salt Concentrations
Computational Study of Li+ Solvation Structures in Fluorinated Ether, Non-Fluorinated Ether, and Organic Carbonate-Based Electrolytes at Low and High Salt Concentrations Open
Understanding the solvation structure of electrolytes is crucial for optimizing the performance and stability of lithium-ion batteries. Novel electrolytes are essential for enhancing electrolyte structure and ensuring better integration wi…
View article: Computational study of Li <sup>+</sup> solvation structures in fluorinated ether, non-fluorinated ether, and organic carbonate-based electrolytes at low and high salt concentrations
Computational study of Li <sup>+</sup> solvation structures in fluorinated ether, non-fluorinated ether, and organic carbonate-based electrolytes at low and high salt concentrations Open
Understanding the solvation structure of electrolytes is crucial for optimizing the performance and stability of lithium-ion batteries.
View article: Generative AI for Discovering Porous Oxide Materials for Next-Generation Energy Storage
Generative AI for Discovering Porous Oxide Materials for Next-Generation Energy Storage Open
The key challenge in advancing multivalent-ion batteries lies in finding suitable intercalation hosts. Open-tunnel oxides, featuring one-dimensional channels or nanopores, show promise for enabling effective ion transport. However, the vas…
View article: Unlocking the potential of open-tunnel oxides: DFT-guided design and machine learning-enhanced discovery for next-generation industry-scale battery technologies
Unlocking the potential of open-tunnel oxides: DFT-guided design and machine learning-enhanced discovery for next-generation industry-scale battery technologies Open
Lithium–ion batteries (LIBs) are ubiquitous in everyday applications.
View article: Exploring the Mechanical Behaviors of 2D Materials in Electrochemical Energy Storage Systems: Present Insights and Future Prospects
Exploring the Mechanical Behaviors of 2D Materials in Electrochemical Energy Storage Systems: Present Insights and Future Prospects Open
2D materials (2DM) and their heterostructures (2D + nD, n = 0,1,2,3) hold significant promise for applications in Electrochemical Energy Storage Systems (EESS), such as batteries. 2DM can serve as van der Waals (vdW) slick interface betwee…
View article: Exploring Thermal Transport in Electrochemical Energy Storage Systems Utilizing Two-Dimensional Materials: Prospects and Hurdles
Exploring Thermal Transport in Electrochemical Energy Storage Systems Utilizing Two-Dimensional Materials: Prospects and Hurdles Open
Two-dimensional materials and their heterostructures have enormous applications in Electrochemical Energy Storage Systems (EESS) such as batteries. A comprehensive and solid understanding of these materials' thermal transport and mechanism…
View article: Electro-Chemo-Mechanical Modeling of Multiscale Active Materials for Next-Generation Energy Storage: Opportunities and Challenges
Electro-Chemo-Mechanical Modeling of Multiscale Active Materials for Next-Generation Energy Storage: Opportunities and Challenges Open
The recent geopolitical crisis resulted in a gas price surge. Although lithium-ion batteries represent the best available rechargeable battery technology, a significant energy and power density gap exists between LIBs and petrol/gasoline. …
View article: Transferable and Robust Machine Learning Model for Predicting Stability of Si Anodes for Multivalent Cation Batteries
Transferable and Robust Machine Learning Model for Predicting Stability of Si Anodes for Multivalent Cation Batteries Open
Data-driven methodology has become a key tool in computationally predicting material properties. Currently, these techniques are priced high due to computational requirements for generating sufficient training data for high-precision machi…
View article: Effect of Graphene Interface on Potassiation in a Graphene- Selenium Heterostructure Cathode for Potassium-ion Batteries
Effect of Graphene Interface on Potassiation in a Graphene- Selenium Heterostructure Cathode for Potassium-ion Batteries Open
Selenium (Se) cathodes are an exciting emerging high energy density storage system for Potassium ion batteries(KIB), where potassiation reactions are less understood. Here, we present an atomic-level investigation of KxSe cathode enclosed …
View article: Open-tunneled oxides as intercalation host for multivalent ion (Ca and Al) batteries: A DFT study
Open-tunneled oxides as intercalation host for multivalent ion (Ca and Al) batteries: A DFT study Open
Lithium-ion batteries (LIBs) are ubiquitous in everyday applications. However, Lithium (Li) is a limited resource on the planet and is therefore not sustainable. As an alternative to lithium, earth-abundant and cheaper multivalent metals s…
View article: Special Section on 2D Materials for Electrochemical Energy Storage and Conversion
Special Section on 2D Materials for Electrochemical Energy Storage and Conversion Open
Electrochemical energy storage and conversion are currently one of the most critical challenges due to the increasing energy demand. Therefore, discovering novel materials to develop low-cost and more efficient energy storage technologies …
View article: Intercalation Hosts for Multivalent‐Ion Batteries
Intercalation Hosts for Multivalent‐Ion Batteries Open
Among intercalation, alloying, and conversion battery chemistries, the intercalation chemistry is most widely used in commercial applications due to its superior reversibility, round trip efficiency, and stability, albeit at the expense of…
View article: Engineering frictional characteristics of MoS2 structure by tuning thickness and morphology- An atomic, electronic structure, and exciton analysis
Engineering frictional characteristics of MoS2 structure by tuning thickness and morphology- An atomic, electronic structure, and exciton analysis Open
We performed atomic and electron dynamics analysis to study the impact of morphological and thickness changes of a MoS2 system on its tribological properties through a diamond tip. We had considered 4 cases: variable layers (1-4 layers) an…
View article: Developing Potential Energy Surfaces for Graphene-Based 2D–3D Interfaces From Modified High-Dimensional Neural Networks for Applications in Energy Storage
Developing Potential Energy Surfaces for Graphene-Based 2D–3D Interfaces From Modified High-Dimensional Neural Networks for Applications in Energy Storage Open
Designing a new heterostructure electrode has many challenges associated with interface engineering. Demanding simulation resources and lack of heterostructure databases continue to be a barrier to understanding the chemistry and mechanics…
View article: Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT study
Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT study Open
View article: Drug repurposing for SARS-COV-2: A high-throughput molecular docking, molecular dynamics, machine learning, & ab-initio study
Drug repurposing for SARS-COV-2: A high-throughput molecular docking, molecular dynamics, machine learning, & ab-initio study Open
A molecule of dimension 125nm has caused around 479 Million human infections (80M for the USA) & 6.1 Million human deaths (977,000 for the USA) worldwide and slashed the global economy by US$ 8.5 Trillion over two years. The only other eve…
View article: Special Section on Mechanics of Electrochemical Energy Storage and Conversion
Special Section on Mechanics of Electrochemical Energy Storage and Conversion Open
The increasing population growth, depletion of natural resources, and rising energy demand have sparked enormous research endeavors in electrochemical energy storage and conversion. For example, rechargeable lithium-ion batteries are ubiqu…
View article: Understanding the Strength of the Selenium–Graphene Interfaces for Energy Storage Systems
Understanding the Strength of the Selenium–Graphene Interfaces for Energy Storage Systems Open
We present comprehensive first-principles density functional theory (DFT) analyses of the interfacial strength and bonding mechanisms between crystalline and amorphous selenium (Se) with graphene (Gr), a promising duo for energy storage ap…
View article: Variation in the interface strength of silicon with surface engineered Ti<sub>3</sub>C<sub>2</sub> MXenes
Variation in the interface strength of silicon with surface engineered Ti<sub>3</sub>C<sub>2</sub> MXenes Open
Current advancements in battery technologies require electrodes to combine high-performance active materials such as silicon (Si) with two-dimensional materials such as transition metal carbides (MXenes) for prolonged cycle stability and e…
View article: Selenium infiltrated hierarchical hollow carbon spheres display rapid kinetics and extended cycling as lithium metal battery (LMB) cathodes
Selenium infiltrated hierarchical hollow carbon spheres display rapid kinetics and extended cycling as lithium metal battery (LMB) cathodes Open
A one-step activation approach is demonstrated to synthesize hierarchically porous hollow carbon spheres that host Se (Se@HHCS), which allows for exceptional fast charge and cycling performance in generic carbonate electrolyte without any …
View article: Computational study of the water-driven graphene wrinkle life-cycle towards applications in flexible electronics
Computational study of the water-driven graphene wrinkle life-cycle towards applications in flexible electronics Open
The ubiquitous presence of wrinkles in two-dimensional materials alters their properties significantly. It is observed that during the growth process of graphene, water molecules, sourced from ambient humidity or transferred method used, c…
View article: Controlled edge dependent stacking of WS2-WS2 Homo- and WS2-WSe2 Hetero-structures: A Computational Study
Controlled edge dependent stacking of WS2-WS2 Homo- and WS2-WSe2 Hetero-structures: A Computational Study Open
View article: Machine Learning in Materials Modeling -- Fundamentals and the Opportunities in 2D Materials
Machine Learning in Materials Modeling -- Fundamentals and the Opportunities in 2D Materials Open
The application of machine learning in materials presents a unique challenge of dealing with scarce and varied materials data - both experimental and theoretical. Nevertheless, several state-of-the-art machine learning models for materials…
View article: Comprehensive understanding of water-driven graphene wrinkle life-cycle towards applications in flexible electronics: A computational study
Comprehensive understanding of water-driven graphene wrinkle life-cycle towards applications in flexible electronics: A computational study Open
The presence of wrinkles in Graphene Nanoribbons (GNR) and other two-dimensional (2D) materials significantly alter their mechanical, electronic, optical properties, which can be either beneficial or detrimental. Experimentally, it has bee…
View article: Overview
Overview Open
View article: Controlled edge dependent stacking of WS2-WS2 Homo- and WS2-WSe2\n Hetero-structures: A Computational Study
Controlled edge dependent stacking of WS2-WS2 Homo- and WS2-WSe2\n Hetero-structures: A Computational Study Open
Transition Metal Dichalcogenides (TMDs) are one of the most studied\ntwo-dimensional materials in the last 5-10 years due to their extremely\ninteresting layer dependent properties. Despite the presence of vast research\nwork on TMDs, the …