Mudit Dixit

Mudit Dixit

Senior Scientist, CSIR - Central Leather Research Institute (CLRI)

About the group

We apply Advanced Computational Chemistry and Machine Learning methods to discover materials with improved performance for energy and environmental applications. Our research guides experiments by providing atomic-level insights employing principles of Quantum Chemistry, Thermodynamics, Electrochemistry, and Catalysis. Specifically, we develop advanced battery materials and exploring alternative energy storage systems in energy storage. We are also interested in catalysis research, focusing on designing novel catalysts for various applications.. Through our research, we aim to make a significant impact in the fields of energy, environment, and sustainability. We are excited to collaborate with others who share our passion and are committed to building a more sustainable future. Our primary research thrusts are:

I. – Electrochemical Energy storage (Li-/Na- ion batteries)Alt text

II. – Catalyst Design through Electronic Structure EngineeringAlt text

III. – Molecular Reaction Engineering (Mechanism and Pathways)Alt text

Interests

  • Electrochemical Energy Storage
  • Computational Catalysis
  • Machine Learning for Chemistry

Education & Research

  • Postdoctoral Researcher, 2017 - 2019

    University of Pittsburgh, USA

  • Postdoctoral Fellow, 2013 - 2016

    Bar-Ilan University, Israel

  • Ph.D. in Computational Chemistry, 2008-2013

    CSIR-National Chemical Lab, Pune

First-principles Calculations

Plane-wave DFT and ab-initio

Batteries

Rechargeable Batteries

Catalysis

Reaction Dynamics and Kinetics

machine-learning-03-svgrepo-com

machine learning

Supervised Learning

Python

for ML

Nanomaterials

Electrocatalysis

Meet the Team

Principal Investigator

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Mudit Dixit

Senior Scientist, Ph.D.

Electrochemical Energy Storage, Computational Catalysis, Machine Learning for Chemistry

Graduate Students

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Priti Singh

JRF (SERB), CSIR-CLRI, India

Computational Electrochemical Energy

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Priya P

Student, CSIR-CLRI, India

Computational Catalysis and Electrochemical Energy

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Sahil Kumar

CSIR-JRF, CSIR-CLRI, India

Computational Electrochemical Energy

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Saradha

Project Associate, CSIR-CLRI, India

Computational Electrochemical Energy

Visiting Students

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Adithya Maurya

Summer Intern

Machine Learning for Materials Science

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Amrita Gogoi

PhD Candidate, IISER, Kolkata, Co-Guide Dr. Mudit Dixit

Computational Catalysis, Hydroden storage

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Prema

Summer Intern

Computational Organic Chemistry

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Qurat Ul Aien

PhD Candidate, LPU, Punjab, Co-Guide Dr. Mudit Dixit

Computational Catalysis

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Rajeshwari

Summer Intern

Computational Organic Chemistry

Covers

Journal front cover

ACS Applied Electronic Materials Cover

Our work titled “Unraveling the Contribution of Cationic and Anionic Redox in Na-Rich Cathode Materials through First-Principles Calculations” is being featured in the front cover of J. Phys Chem A. Cover Link

ACS AELM Cover 2024

J. Phys. Chem A Cover

Our work titled “Mechanistic Insight of High-Valent First-Row Transition Metal Complexes for Dehydrogenation of Ammonia Borane” is being featured in the front cover of J. Phys Chem A. Cover Link

JPCA Cover 2024

J. Phys. Chem C Cover II

Our work titled “Stabilizing Anionic Redox and Tuning Its Extent in Na-Rich Cathode Materials through Electronic Structure Engineering” is being featured in the front cover of J. Phys Chem C. Cover Link

JPCC Cover II 2024

J. Phys. Chem C Cover I

Our work titled “Boosting CO2 Activation and Reduction by Engineering the Electronic Structure of Graphitic Carbon Nitride through Transition Metal-Free Single-Atom Functionalization” is being featured in the front cover of J. Phys Chem C. Cover Link

JPCC Cover I 2024

ACS Catalysis Cover

Our work titled “Structure–Activity Relationships in Alkane Dehydrogenation on γ-Al2O3: Site-Dependent Reactions” being featured in the front cover of ACS Catalysis. Cover Link

Structure–Activity Relationships

Cat. Sci. Tech. Cover

My work titled “Elucidating the role of oxygen coverage in CO2 reduction on Mo2C” been selected as hot article for 2017 and featured in the front cover of Catalysis Science and Technology. Cover Link

JES Cover

My work has been selected to be highlighted on the front cover of Journal of The Electrochemical Society. Cover Link

Awards

Planning and Budgeting Committee (PBC) Postdoctoral fellowship

A fellowship program for outstanding postdoctoral researchers

International Travel Grant

For delivering an invited talk

Junior Research Fellowship (JRF)

Awarded by Council of Scientific and Industrial Research (CSIR), India

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