@KVCompChemNCL

Our group focuses on understanding the chemical reactions using various computational methods.

 Pune
compncl.wixsite.com/kumarvanka-ncl-pune
Joined December 2020
  • Tweets358
  • Following153
  • Followers488
27Media
What controls reactivity: aromaticity or substrate deformation? Our study shows that substrate deformation is the key driver of reactivity and pathway selectivity in N-heterocyclic silylenes and germylenes.@Himanshu_S_Chem @KumarVanka1 @JyotiSharma9496 pubs.acs.org/inocaj/article-…

Role of Substrate Deformation in the Reactivity of N-Heterocyclic Silylenes and Germylenes

Abstract. Controlling reactivity and pathway selectivity in N-heterocyclic silylenes (NHSi) and germylenes (NHGe) has lacked a unified mechanistic framewor

pubs.acs.org
5
2
1
25
1,792
KV-CompChem@CSIR-NCL retweeted
Sakya S. Sen@sakya_senSep 26
Our manuscript on complete cleavage of C-N triple bond of isocyanide by a silylene is now published in @JACS_Au congratulations to @PratikshaGhanw2 & others for the collab with comprehensive calcn and device apply. Thanks @ANRFIndia @csir_ncl @INFLIBNET pubs.acs.org/jaaucr/article/…

Complete Isocyanide Triple Bond Scission by a Silylene Yields an Optoelectronic 1,3-Disilacyclobu...

Abstract. The complete scission of strong triple bonds is a definitive hallmark of transition metals, typically remaining beyond the reach of main-group el

pubs.acs.org
42
11
4
192
9,742
Thrilled to share our newest publication in ChemPhysChem. Aerogen Bonding in NgO2F2 (Ng = Xe, Kr): A Computational Study. Congratulations to @z7xel @JyotiSharma9496 @SRDChem @KumarVanka1 @csir_ncl @AcSIR_India doi.org/10.1002/cphc.70551

Aerogen Bonding in NgO2F2 (Ng = Xe, Kr): A Computational Study

A decade after the term “Aerogen Bonding” was coined, the previously unexplored seesaw-shaped NgO2F2 molecules (Ng = Xe, Kr) are shown to possess two σ-holes along the extensions of the Ng═O bonds,...

chemistry-europe.onlinelibrary.wiley.com
4
4
33
981
📖Inorganic Chemistry @csir_ncl @AcSIR_India @InorgChem @ACSPublications
79
KV-CompChem@CSIR-NCL retweeted
Sakya S. Sen@sakya_senMay 4
Excited to share our newest work on NHC-Based Diazo Compounds: Pathways to N2 Liberation or Dimerization published in JOC @JOC_OL Many Congrats to @kaajl, @Himanshu_S_Chem Prabhakar, @KumarVanka1 @rajeshgonnade Support: @ANRFIndia @csir_ncl pubs.acs.org/doi/10.1021/acs…

NHC-Based Diazo Compounds: Pathways to N2 Liberation or Dimerization

Abstract. We previously reported the C–H bond cleavage of Me3SiCHN2 by 1,3-bis­(2,6-diisopropylphenyl)-imidazolin-2-ylidene (5-SIPr) to form 1. In this art

pubs.acs.org
16
10
94
2,994
16th PhD from Boltzmann Lab Congratulations to Dr. Himanshu @Himanshu_S_Chem for successfully defending his PhD thesis. @csir_ncl 🎉 Best Wishes for your future endeavours. @KumarVanka1 @AcSIR_India 👍🏼👍🏼💐
3
1
1
59
2,622
KV-CompChem@CSIR-NCL retweeted
Sakya S. Sen@sakya_senApr 7
Unveiling the reactivity of N-heterocyclic methylene hydrazines - our latest work published now in Dalton Transactions. A super collaboration thanks to @kaajl @Himanshu_S_Chem, arindam, Arup, Prabhakar, @rajeshgonnade & @KVCompChemNCL Funding: @ANRFIndia pubs.rsc.org/en/content/arti…
9
13
97
2,816
KV-CompChem@CSIR-NCL retweeted
Vipin Raj K@VipinRajK3Apr 1
Not created by nature, not consciously designed by humans, yet functioning as a unidirectional molecular machine. Our computational study reveals that Ziegler-Natta catalytic systems exhibit emergent machine-like behavior. Read our latest manuscript here! chemrxiv.org/doi/full/10.264…

Ziegler-Natta Olefin Polymerization Catalyst Systems: “Emergent” Unidirectional Molecular Machines...

Unidirectional biomolecular machines are at the heart of many biological processes, and many machines mimicking such behavior have now been synthesized in the laboratory. What the current work...

chemrxiv.org
3
3
13
894
KV-CompChem@CSIR-NCL retweeted
Sakya S. Sen@sakya_senMar 11
A Kekulé diradicaloid with a naphthalene spacer! Led by @gargikundu6 & @2Debjit and great collaborations with @SRDChem, Ravi, Arrya, Srinu, and Kumar, just published in Organometallics! @csir_ncl @ANRFIndia @AmerChemSociety pubs.acs.org/doi/10.1021/acs…

A Kekulé Diradicaloid with a Naphthalene Spacer

Abstract. The availability of a diverse array of carbenes led to the generation of a catalog of carbene based Kekulé diradicaloids, but the linker in such

pubs.acs.org
26
12
1
154
6,144
Delivered a keynote lecture on some exciting Ziegler-Natta catalysis at Modern Trends in Inorganic Chemistry (MTIC 2025), held at Delhi University.@KumarVanka1 @csir_ncl
1
29
1,099
Congratulations to Sivasanker K. A. !!Student of Boltzmann Lab on getting the best poster award at the 19th Theoretical Chemistry Symposium (TCS 2025) held at @iitbombay @TCS2025_IITB @KumarVanka1 @csir_ncl
3
27
932
For the upcoming January 2026 session under AcSIR, I have some Ph.D. positions in my research group at CSIR-NCL ,Pune, for working in the field of computational chemistry. Interested candidates with NET-JRF (CSIR/UGC) and INSPIRE fellows can contact me ([email protected]).
1
8
11
1,289
@csir_ncl @KumarVanka1
112
Our group at the Theoretical Chemistry Symposium (TCS) 2025 @iitbombay @TCS2025_IITB @KumarVanka1 @csir_ncl
2
16
956
KV-CompChem@CSIR-NCL retweeted
Dr. Sandeep Kaulage@KaulageSandeep20 Nov 2025
Delighted to share our latest work in Chem. Commun.: “Silylene-Cu(I) catalysis: regioselective protoboration of terminal alkynes.” Many thanks to @ShabanaKhan01, @iiserpune, and collaborators @RishukumarP, @Himanshu_S_Chem, and @KumarVanka1. Open access 🔗 doi.org/10.1039/D5CC06125C
11
10
3
74
14,205
KV-CompChem@CSIR-NCL retweeted
Sakya S. Sen@sakya_sen14 Nov 2025
A story of silylene, Ni & solvent just out in Organometallics @ACSPublications Great work by @V_S_Ajithkumar @BisaiMilan @PratikshaGhanw2 @VipinRajK3 Geetika & @KumarVanka1 Thanks @ANRFIndia for fund! @csir_ncl pubs.acs.org/doi/10.1021/acs…

Hypersilylsilylene-Supported Ni(0) Toluene and Ni(II) Complexes with Catalytic Application

Abstract. The reaction of Ni­(COD)2 with [PhC­(NtBu)2SiSi­(SiMe3)3] (1) in toluene results in the formation of an 18-electron silylene-Ni(0) toluene comple

pubs.acs.org
21
12
123
5,280
Delighted to tell everyone that one of my former students, Dr. Vipin Raj K @VipinRajK3 has secured a permanent faculty position at Christ University, Bengaluru. Congratulations, Vipin, and best wishes for this exciting new chapter of your life!!! @csir_ncl @KumarVanka1
3
3
2
33
2,387
KV-CompChem@CSIR-NCL retweeted
The Ravi P Singh Group@ccsl_iitd26 Aug 2025
Check out this innovative bioinspired synthesis! Silver-catalyzed cascade reaction creates unique bridged isochromane-pyrazoles with high stereoselectivity and potent, selective antibacterial activity. Big congrats to @Bhuvi_1995 & @ShreyaTewari_16 for their stellar work! Heartfelt thanks to Himanshu Sharma & Dr. @KumarVanka1 for computational insights; Manleen Kaur & Prof. Neetu Singh for advancing biological applications of our novel molecules. We also thank @serbonline , @ugc_india , and @CSIR_IND for funding and @iitdelhi for infra. @Chemistry_iitd @JACS_Au #OrganicChemistry #Antibacterial #JACSAu pubs.acs.org/doi/10.1021/jac…
16
8
2
90
3,978
Dynamic aromaticity drives regioselectivity! 🔄Our new JOC @joc_ol @ACSPublication study uncovers how shifting aromatic character controls outcomes in NHC reactions.Big thanks to Prof. Israel @fernandez_group for his contribution. pubs.acs.org/doi/10.1021/acs… @Himanshu_S_Chem#compchem

From Delocalization to Disruption: The Role of Aromaticity in N‑Heterocyclic Carbenes’ Reactions...

Abstract. Aromaticity is a fundamental force shaping molecular stability and reactivity, yet its dynamic role along reaction coordinates remains poorly und

pubs.acs.org
7
2
34
1,645
@csir_ncl @AcSIR_India @ugc_india @KumarVanka1
1
134
Load more