Computational Inorganic Chemistry @ IIT Hyderabad

Our collaborative work on the photoreduction of CO2 using Co(II)-tpy derivatives is now published in Inorganic Chemistry. We are grateful to our collaborator for the contribution. @RoySouvik_ @cicg_group @JhumaSannigrahi. Nice work by @ShriyaSaha19. Thanks to @ANRFIndia.

Kick started 6th MCBR2025 @iiit_hyderabad, we welcome all the speakers and participants #compchem #molecularmodelling @IITHyderabad Day1 completed with five scientific talks and insightful discussions!!

Delivered invited Talk @TCS2025_IITB @iitbombay #actinidebonding, #SMMs, #CASSCF

Delighted to share that our recent work on ANCp₃ complexes, featured as the front cover in ACES_Journals 📘 Read it here: doi.org/10.1002/asia.7… Grateful to @IITHyderabad, @CHYIITH, @serbonline, @SaurabhKS88. Kudos to the entire team for making this possible! 👏

🧲Tiny magnets in cages! Out now in @InorgChem reports Encapsulation of [Dy(Cp)₂]⁺ in MOFs with >1200 cm⁻¹ Ucal, quenched spin vib. coupling, enabling scalable quantum tech!#AIMD #DFT. Thanks @ANRFIndia @IITHyderabad #PMRF @SaurabhKS88 @KusumKumari_11 url-shortener.me/3YWB

🚀 Mechanistic Insights into neosilyllithium-catalyzed hydroboration—barrier trends & substrate effects revealed! #DLPNOCCSDT #CompChem #MainGroupCatalysis. Thanks @ugc_india @IITHyderabad @ANRFIndia @CHYIITH for funding support. @Mridu277 @SaurabhKS88 shorturl.at/sB8Z8

Excited to share our latest collab in @DaltonTrans 🎉 "Varying Anion Coordination in New Families of Dinuclear NiIILnIII Complexes: Zero Field Slow Relaxation of Magnetization and Theoretical Validations" Congrats team! 👏 @cicg_group @IITHyderabad 🔗 doi.org/10.1039/D4DT03…

Excited to share our latest work: aces.onlinelibrary.wiley.com/doi/10.1002/as… unravelling actinide bonding & magnetic behavior across the 5f series! Now out in @ACES_Journals We thank @serbonline @CHYIITH @ugc_india @IITHyderabad for funding support. Congratulations @I_Tarannum007 @SaurabhKS88

🎉 Congratulations @Mridu277 for winning Best Poster Award at 11th Conference of Asia-Pacific Comp. and Theor. Chem. (APATCC11) held at Kobe, Japan on "Computational Insights into Lithium and Titanium-Catalyzed Hydroboration". Thanks @IITHyderabad @CHYIITH @serbonline @ugc_india

The applications are open. Interested candidates can apply through the following link iith.ac.in/phdadmissions/

🚀 Exciting Research Opportunity🧲 Fully funded PhD position on "Computational Modelling of Molecular Magnets on Surfaces using DFT & multireference approaches!" Candidates with valid gate score can apply: sksingh@chy.iith.ac.in 📩 Apply now! drive.google.com/file/d/1iCLHXB…

@BidhanKumbhaka2 @DaltonTrans @IITHyderabad @CHYIITH @serbonline @SaurabhKS88 @kusumkumari11 Thanks

@cicg_group @DaltonTrans @IITHyderabad @CHYIITH @serbonline @SaurabhKS88 @kusumkumari11 Congratulations 🎊

Happy to share our recent work on #SIM behaviour of highly axial [LnN] molecules and their encapsulation in boron nitride nanotube of various diameters @DaltonTrans We thank @IITHyderabad @CHYIITH @serbonline #pmrf for funding @SaurabhKS88 @kusumkumari11 pubs.rsc.org/en/content/art…

@kalishankar4 @DaltonTrans @IITHyderabad @CHYIITH @serbonline @SaurabhKS88 @kusumkumari11 Thank you!

@cicg_group @DaltonTrans @IITHyderabad @CHYIITH @serbonline @SaurabhKS88 @kusumkumari11 Congratulations!!

@mansaribhu @DaltonTrans @IITHyderabad @CHYIITH @serbonline @SaurabhKS88 @kusumkumari11 Thank you!

@cicg_group @DaltonTrans @IITHyderabad @CHYIITH @serbonline @SaurabhKS88 @kusumkumari11 Congratulations 🎉

Our team member @I_Tarannum007 delivered an insightful flash presentation on 'Chemical bonding and magnetism in Heavy Elements' at the RSC Meet the Editors event held at @IITHyderabad on 10th Feb. We sincerely thank #RSC for this wonderful opportunity!

Thrilled to announce that @shruti_moorthy has successfully defended her PhD thesis! The first PhD graduate from @cicg_group, now officially Dr. Shruti Moorthy. Wishing her a successful journey ahead!#PhDdefense #pmrf #cicg #iith

Glad to host @CompCatLab (Prof. Bhaskar Mondal). His lecture on “Electronic structure and reactivity of metal nitrenoid species” was truly enlightening. #CASSCF #Electronic structure #Open shell systems #Bioinspired catalysis.@cicg_group @CHYIITH @IITHyderabad @SaurabhKS88

Well done @shruti_moorthy on receiving the RSC Poster Prize Award at the MTMM-SiMS 2024 for her work on "Computational insights into modulation of magnetic anisotropy in Co(II) and Dy(III) based SIMs" @DaltonTrans. Thanks @CHYIITH @IITHyderabad @PMRF and @serbonline for funding.

Our PI @SaurabhKS88 delivered an invited talk at the MTMM IV/SiMS III 2024, @iiscbangalore, about the "Molecular modelling of Ln(III) based SIMs and their encapsulation in MOFs and nanotubes." Thanks @CHYIITH, @IITHyderabad and @serbonline for financial support.