Computational Inorganic Chemistry @ IIT Hyderabad

PI: Dr. Saurabh K. Singh
|Computational chemistry|Molecular Magnetism|Catalysis|Periodic DFT

[Raja Mitra @ChemRmitra]

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.

[Saurabh K. Singh @SaurabhKS88]

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!!

[Saurabh K. Singh @SaurabhKS88]

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

[Ibtesham Tarannum @I_Tarannum007]

Delighted to share that our recent work on ANCp₃ complexes, featured as the front cover in ACES_Journals
📘 Read it here: https://t.co/2KSwfOJah2

Grateful to @IITHyderabad, @CHYIITH, @serbonline, @SaurabhKS88.
Kudos to the entire team for making this possible! 👏

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

🧲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
https://t.co/g1QETuWayT

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

🚀 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
https://t.co/UrXwQTUv4J

[Ibtesham Tarannum @I_Tarannum007]

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
🔗 https://t.co/9XhpkL1mwV

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

Excited to share our latest work: https://t.co/e2jAzBPrqc 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

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

🎉 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

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

The applications are open. Interested candidates can apply through the following link https://t.co/FAPcecFHYi

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

🚀 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: [email protected]
📩 Apply now!
https://t.co/lL1sM2iMK9

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

🚀 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: [email protected]
📩 Apply now!
https://t.co/lL1sM2iMK9

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

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

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

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
https://t.co/Lrp1UwH441

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

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

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

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

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

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!

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

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

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

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

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

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.

[Computational Inorganic Chemistry @ IIT Hyderabad @cicg_group]

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.