Computational Inorganic Chemistry @ IIT Hyderabad
@cicg_group
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PI: Dr. Saurabh K. Singh |Computational chemistry|Molecular Magnetism|Catalysis|Periodic DFT https://t.co/wanZjyG0iX
Telangana, Hyderabad
Joined March 2023
Excited to share our latest work: 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.
aces.onlinelibrary.wiley.com
Here, we thoroughly examined the electronic structure, covalency and magnetic anisotropy of nine [AnCp3] (An = Th-Cf) complexes using SR-DFT and MS-CASPT2 calculations. Using NLMO, NPA and AILFT...
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🎉 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
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The applications are open. Interested candidates can apply through the following link
🚀 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! .
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🚀 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! .
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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
Lanthanide-based single-ion magnets (Ln-SIMs) have garnered significant interest for their potential application in molecular-level information storage devices. Among various strategies to enhance...
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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!
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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
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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
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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.
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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.
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Finally we are also thankful to Prof. @sandeep_kpg for delivering a wonderful talk on "Molecular Engineering to Maximize Magnetic Anisotropy in 3d and 4f Single-Ion Magnets" at the @CHYIITH. Thanks to @IITHyderabad and @serbonline for funding.
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We thank Prof. Lorenzo Sorace for an amazing session covering the basics and advancement of "Qu-bits and Qu-gates Based on Molecular Magnets" at the workshop on "Advances in Molecular Magnetism" held @CHYIITH. Thanks to @IITHyderabad and @serbonline for funding support.
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Huge thanks to Prof. Federico Totti for sharing his expertise and insights on "Elective affinities: when molecular magnets meet the surface" as a part of the workshop "Advances in Molecular Magnetism" organised @CHYIITH on 4th Nov. Thanks @IITHyderabad and @serbonline for funding
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📢 Workshop on "Advances in Molecular Magnetism at IIT Hyderabad".🗓 4th Nov 2024, 10 AM - 3 PM.Prof. F. Totti.Prof. L. Sorace.Prof. S. K. Gupta.🔗 Register: @serbonline @CHYIITH @IITHyderabad @SaurabhKS88 @sandeep_kpg
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We are thrilled to share that our recent work on Dy(III) exohedral substituted fullerene complexes is featured as the inner front cover in @DaltonTrans. Thanks to @IITHyderabad @CHYIITH.@serbonline and #pmrf for funding. @SaurabhKS88 @KusumKumari_11
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RT @I_Tarannum007: Thrilled to share our latest paper in @PCCP on computational modeling of #Dy_complexes, unraveling their #Electronic_str….
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Curious about Fullerene chemistry? Just out in @DaltonTrans unlocking the potential of substituted Fullerenes towards designing novel exohedral Dy(III) based SMMs #Bonding #covalency #CASSCF.@SaurabhKS88 @KusumKumari_11 @CHYIITH @IITHyderabad @serbonline
pubs.rsc.org
Organometallic dysprosocenium-based molecular magnets are the forefront runners in offering giant magnetic anisotropy and blocking temperatures close to the boiling point of liquid nitrogen. Attain...
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We are thrilled to share that our recent work on Dy(III) crown complexes is featured as the inner front cover in @DaltonTrans. Thanks to @IITHyderabad @CHYIITH.@serbonline and #pmrf for funding. @SaurabhKS88 @shruti_moorthy .
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Breaking boundaries in molecular magnetism🧲 Our latest paper delves into design of highly anisotropic Dy(III) Single Molecule Magnets using unsaturated 18-crown-6, with giant barrier >2700K @DaltonTrans @CHYIITH @IITHyderabad @SaurabhKS88 @shruti_moorthy.
pubs.rsc.org
In the present work, we have explored a series of unsaturated hexa-18-crown-6 (U18C6) ligands towards designing highly anisotropic Dy(iii) based single-ion magnets (SIMs) with the general formula...
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Ms. @shruti_moorthy received the best poster award on 'Probing the magnetic anisotropy in tetrahedral Co(II) SMMs: An Ab-Initio Ligand Field Study' at the Asian Conference on Coordination Chemistry @ACCC9 held in Bangkok from 19th-22nd Feb. @IITHyderabad @CHYIITH @SaurabhKS88
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