Founder: Dr. Puneet Gupta (Associate Professor, Chemistry Department , IIT Roorkee)

Roorkee-247667, India
Joined November 2020
Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Dr @KumarVanka1, @csir_ncl, as a speaker in FORCE-IICS 2026 at Mussoorie. His group works in the area of theoretical and computational chemistry, employing full quantum mechanical methods such as density functional theory (DFT) to understand processes occurring in inorganic systems. His lab also develops methods for doing effective stochastic simulations of chemical systems.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof Jagannath Mondal @Jmondal_tifrh, @TIFRH_buzz , as a speaker in FORCE-IICS 2026 at Mussoorie. His group uses novel techniques of computer simulation to provide key insights into diverse topics of biological interest. We use a multi-scale approach in developing models of diverse resolution to address questions of biological and chemical processes. These methods of choice involve Molecular Dynamics simulation, Monte Carlo simulation and Brownian Dynamics simulations.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof Mohammed Ali Haider, @iitdelhi, and Vice-Provost of Research and External Engagement at IIT Delhi - Abu Dhabi, @IITDAD123, as a speaker in FORCE-IICS 2026 at Mussoorie. His research group is interested in developing catalytic and electro-catalytic materials for various applications, including energy storage devices, fuel cells, biorenewable energy, climate change, and sustainability. His group also employs combined experimental and theoretical approaches to design novel materials aided by machine learning and density functional theory simulations.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof M Sankar, @iitroorkee, as a speaker in FORCE-IICS 2026 at Mussoorie. His research is centered around synthesis and studies of porphyrinoids, coordination chemistry, supramolecular assemblies, catalysis, & photovoltaics.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof Prasenjit Ghosh, @iitbombay, as a speaker in FORCE-IICS 2026 at Mussoorie. His research interest encompasses broad areas of inorganic, organometallic and bioinorganic chemistry with emphasis on chemical catalysis and biomimetic active-site modelling studies. His group uses engineered small molecules and metal complexes for chemical catalysis, biomedical applications, and non-N-heterocyclic carbene chemistry. Looking forward for an interactive lecture.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof Sanjay K Singh, @IITIOfficial, as a speaker in FORCE-IICS 2026 at Mussoorie. His research focuses on design and development of new and efficient catalysts (organometallic complexes and metal nanoparticles) and materials for hydrogen production and storage, carbon capture and conversion, and biomass/plastic transformation to fuels and value-added products.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof Garima Agrawal, @Garima_IITMandi, @IIT_Mandi, as a speaker in FORCE-IICS 2026 at Mussoorie. Her research group is interested in the synthesis of novel micro/nanomaterials and their use in designing interactive materials for applications such as catalysis, controlled release, plant care in agricultural applications, active packaging, water purification, functional coatings, biomaterials, drug delivery, and tissue engineering.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof Lisa Roy, @LisaRoyChem, @IITKgp, as a speaker in FORCE-IICS 2026 at Mussoorie. Her research interests are in the broad area of catalysis which include reactivity study of metalloenzyme and transition metal complexes, organo-catalysts, and models of metal-organic-frameworks/covalent-organic-frameworks to computationally design novel catalytic systems for sustainable energy and resources.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof Sandip Kar, @iitbombay, as a speaker in FORCE-IICS 2026 at Mussoorie. His research is focused on understanding the behavior of cellular signalling pathways and their effect on cellular decision-making processes under complex situations.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof Biswarup Pathak, @BiswarupGroup, as a speaker in FORCE-IICS 2026 at Mussoorie. His research groups is involved in design of materials for applications in catalysis, energy, and molecular sequencing using computational modelling, machine learning, and artificial intelligence. Dr. Pathak currently serves as an Associate Editor for ACS Applied Materials & Interfaces.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof Chinmoy Ranjan, @iiscbangalore, as a speaker in FORCE-IICS 2026 at Mussoorie. His research focuses on developing deep diagnostic operando methods for studying advanced electrodes, which are based on metals, oxide-cermets and Mixed Ionic-Electronic Conducting materials. Other areas of focus include CO2conversion to fuels and chemicals, green hydrogen production, catalyst development, and solid electrolyte design and development.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof Srabanti Chaudhury @srabantichaudh2, @IISERPune, as a speaker in FORCE-IICS 2026 at Mussoorie. Her laboratory works in the areas of single molecule enzyme/nanoparticle catalysis, DNA-protein interactions, polymer translocation, and conformational properties and self assembly of block copolymers.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof Jürgen Seibel, Julius-Maximilians-Universität Würzburg, Germany, as a speaker in FORCE-IICS 2026 at Mussoorie. His present research interests are focused on bioorganic chemistry and chemical biology including the development of chemical and enzymatic syntheses, biocatalysis, protein engineering, drug delivery and glycosciences.
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Computational Catalysis Center (@Puneet Gupta) retweeted
We are delighted to welcome Prof Kallol Ray @HumboldtUni as a speaker in FORCE-IICS 2026 at Mussoorie. His research group targets unraveling of the mechanistic details of small molecule activation (O2, H2O, CO2) for redox processes at enzyme like catalysts with transition metal centers e.g. Fe, Cu, Co, Mn and Ni.
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Computational Catalysis Center (@Puneet Gupta) retweeted
#OnTheCover Modelling on a Biomimetic [Cu-O-Cu]2+-mediated Methane-to-Methanol Conversion Unveils the Site for Methane Activation (Puneet Gupta and co-workers) onlinelibrary.wiley.com/doi/… @CenterCatalysis @SumanglaArora onlinelibrary.wiley.com/doi/…
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Computational Catalysis Center (@Puneet Gupta) retweeted
Excited to reveal the cover art for my latest manuscript: 🎨🔍 Dive into the details here: doi.org/10.1021/acs.jpca.3c0…. For more, visit: pubs.acs.org/toc/jpcafh/128/… @CenterCatalysis @ACS4Authors #MyACSCover
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Computational Catalysis Center (@Puneet Gupta) retweeted
Dive deep into the complexities of iron catalysis featuring non-innocent pyridine diimine ligands! This work unveils insights into the challenges and alternative solutions in this fascinating realm. @nikunjkr1 @CenterCatalysis @iitroorkee go.acs.org/9iw
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Computational Catalysis Center (@Puneet Gupta) retweeted
Prospective applicants who have successfully passed the CSIR/UGC JRF examination and are keen on undertaking a PhD on Computational Catalysis and Energy are encouraged to contact [email protected] Visit our website: puneetguptaiitroorkee.co.in/…
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Computational Catalysis Center (@Puneet Gupta) retweeted
How to overcome native amide's limited coordination affinity for gamma C-H activation? Our recent @ACSCatalysis sheds light on the synergistic involvement of ligand and bimetallic centers! Congrats @Nupur_DMLab, @maiti_iitb. Thanks to @CenterCatalysis pubs.acs.org/doi/10.1021/acs…
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