Computational Catalysis Center (@Puneet Gupta)
@CenterCatalysis
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Founder: Dr. Puneet Gupta (Associate Professor, Chemistry Department , IIT Roorkee)
Roorkee-247667, India
Joined November 2020
The Chemistry Department at the Indian Institute of Technology, Roorkee, is accepting PhD applications for the autumn semester 2025-2026. In case you are interested in our computational chemistry research ( https://t.co/VRxJFOPsga), write to puneet.gupta@cy.iitr.ac.in
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It was a great pleasure to host students from @NITUttarakhand to our Catalysis Lab @iitroorkee for two days training in Computational Catalysis.
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Picture of my research group @iitroorkee with Prof. Maiti @maiti_iitb. Thank you Prof. Maiti @maiti_iitb for visiting @iitroorkee and delivering an exciting research talk in our department.
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The Department of Chemistry, IIT Roorkee, has announced the list of candidates shortlisted for the Ph.D. program in Chemistry for the Spring 2025 semester. Please visit the department website to check your name. https://t.co/F8obRdSzxH
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Applications are invited for admission to PhD programme at IIT Roorkee. https://t.co/0MxebwbupF . Our web webpage: https://t.co/3mBX15gbgW) . Our group is looking for motivated students who have qualified GATE or CSIR/UGC exams. Note that the deadline is 1st November 2024.
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Second Paper in this Week: Congratulations to Shivangi for her computational catalysis paper in @Wiley_Chemistry @ChemPlusChem @ChemistryEurope. Thanks to @iitroorkee , and @serbonline . https://t.co/pQIhV3ZlRQ
chemistry-europe.onlinelibrary.wiley.com
The orbital analysis of cobalt(II) Salen catalyzed hydrofunctionalization is demonstrated. The triplet spin surface involving hydride transfer is found to be a low energy pathway for Cobalt hydride...
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https://t.co/WKIL9ZD26H. Congrats to @nikunjkr1 for his computational catalysis paper in @JCatal_J. Thanks to Science and Engineering Research Board - SERB @serbonline and IIT Roorkee @iitroorkee.
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Check out our collaborative work on "Metal-free Borylation of α-Naphthamides and Phenylacetic Acid Drug " with @maiti_iitb group, now published in @JACS Au. https://t.co/KdVwQKyAU7.
@iitroorkee @iitbombay
pubs.acs.org
Site-selective C–H borylation is an important strategy for constructing molecular diversity in arenes and heteroarenes. Although transition-metal-catalyzed borylation is well explored, developing...
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> First batch of students have been selected. We will call the next batch soon. Keep applying! > Topics covered this time: ChemCraft (build computational models), ORCA (Optimization & Transition State Search) > The workshop will continue throughout the year with new topics.
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AN unique opportunity for students.
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Growing up in the cricket era, I only read about the great Indian hockey team led by Dhyan Chand in Manorama Year Books. However, witnessing the real thrill of the game for the first time was an incredible experience. Well played, boys!
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#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) https://t.co/MTGjFhKxwo
@CenterCatalysis @SumanglaArora
https://t.co/ibkVO3kPZ6
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Congratulations to my PhD student @PRawal_3914 for the Cover in Chemistry - A European Journal from @ChemEurope. Thanks to @Wiley_Chemistry, @ChemEurJ for accepting the Cover free of charge. Support from @serbonline, @iitroorkee, @EduMinOfIndia and @IndiaDST
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Thanks @chemasianj@wiley-vch.de for publishing our work.
Modelling on a Biomimetic [Cu-O-Cu]2+-mediated Methane-to-Methanol Conversion Unveils the Site for Methane Activation (S. Arora and P. Gupta) @CenterCatalysis @SumanglaArora @iitroorkee @serbonline
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Excited to reveal the cover art for my latest manuscript: 🎨🔍 Dive into the details here: https://t.co/SyHlkxR95z. For more, visit: https://t.co/OLMC4TIbEY
@CenterCatalysis @ACS4Authors #MyACSCover
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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
https://t.co/uGZ6hmCIWq
pubs.acs.org
In recent years, noninnocent pyridine diimine (PDI) complexes featuring first-row transition metals have emerged as prominent catalysts, demonstrating efficacy in a diverse range of vital organomet...
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Thanks the Journal of Physical Chemistry.
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
https://t.co/uGZ6hmCIWq
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Prospective applicants who are keen on undertaking a PhD in Computational Catalysis and Energy are encouraged to apply. Interested candidates can write to puneet.gupta@cy.iitr.ac.in for further assistant. https://t.co/3mBX15gbgW
puneetguptaiitroorkee.co.in
Computational Catalysis Center Barcode
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Congratulations to my PhD student @SumanglaArora for her paper in Chemistry - An Asian Journal @ChemEurope @ChemAsianJ . Thanks to Science and Engineering Research Board - SERB @serbonline and IIT Roorkee @iitroorkee
https://t.co/kAQyiFuH49
aces.onlinelibrary.wiley.com
We computationally investigated the methane-to-methanol (M2M) conversion using [Cu−O−M]2+-based models (M=Cu, Fe, Co, and Ag). Our findings indicate that [Cu−O−Ag]2+ exhibits the highest activity...
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Congratulations to my PhD student @PRawal_3914 for his paper in Chemistry - A European Journal @ChemEurope. Thanks to Science and Engineering Research Board - SERB @serbonline and IIT Roorkee @iitroorkee for the support. https://t.co/eIbPdZgcGL
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