Publications
Publications
Embedded Files
1. Kumar N.; Gupta P.*
DFT Struggles to Predict the Energy Landscape for Iron Pyridine diimine-Catalyzed [2+2]-Cycloaddition of Alkenes: Insights into the Problem and Alternative Solutions
J. Phys. Chem. A 2024, 128(20), 4114–4127. Doi: 10.1021/acs.jpca.3c08325
(Accepted as the Cover Article)
Download Cover: https://pubs.acs.org/cms/10.1021/jpcafh.2024.128.issue-20/asset/jpcafh.2024.128.issue-20.xlargecover.jpg
2. Kumar N., Gupta P.*
Every reaction Detail Matters: An in silico driven Step-by-Step Guide to understand the B2O3-Catalyzed CO2 to cyclic carbonates conversion
J. Catal. 2024 , 439, 115787. Doi: 10.1016/j.jcat.2024.115787
3. Kumar N., Gupta P.*
Mapping the Catalytic Landscape of Triphenylborane (BPh3)-Catalyzed CO2-Epoxide Coupling to Carbonates: An In-Silico Approach to Solve Substrate-Dependent Selectivity
Catal. Sci. Technol. 2025, 15, 4661-4671. Doi: 10.1039/D5CY00281H
(Accepted as the Cover Article)
Download Cover: https://pubs.rsc.org/en/content/articlepdf/2025/cy
4. Goswami, N.†, Kumar, N.†, Bag, S., Gupta, P.*, Maiti, D.*
Deciphering the Mechanistic Insights of Temporary Directing Group Assisted meta-Alkenylation of Complex Biaryl Systems
ACS Catal. 2023, 13(16), 11091–11103. Doi: 10.1021/acscatal.3c02383
† Equal First Authors
5. Chandra D.†,Kumar N.†, Parmar D., Gupta P.*, & Sharma U.*
Co (iii)-catalysed regioselective linear C (8)–H olefination of isoquinolone with terminal aromatic and aliphatic alkynes.
Chem. Commun. 2021, 57(88), 11613-11616. Doi:10.1039/ d1cc04541e
(Accepted as the Cover Article)
Download Cover: https://pubs.rsc.org/en/content/articlepdf/2021/cc/d1cc90387j?page=search
† Equal First Authors
6. Chandra, D.†, Kumar, N.†, Sumit, Gupta, P.*, Sharma, U.*
Chemo Selective C-H Alkylation of Isoquinolones with Maleimides: A Combined Experimental and Computational Case Study.
Molecular Catalysis 2023, 551, 113597. Doi:10.1016/j.mcat.2023.113597
† Equal First Authors
7. Goswami, N. Kumar, N. Gupta, P.*, Maiti, D.*
Surpassing the Limited Coordination Affinity of Native Amides by Introducing Pyridone-Pd-AgOAc Cluster to Promote Distal γ-C(sp3)-H Arylation
ACS Catal. 2024, 14(6), 3798–3811. Doi: 10.1021/acscatal.3c06007
8. Dutta S., Kumar N., Islam M., Ali W., Gupta P.*, Maiti. D.*
Cooperative Ligand-Enabled Facile Synthesis of γ-C(sp3)–H Alkenylated Aliphatic Amides: A Comprehensive Protocol to Free N–H Tolerance
ACS Catal. 2025, 15, 5295–5306. Doi: 10.1021/acscatal.4c07905
9. Bhattacharya T., Teja C., Kumar N., Bhagat K. K., Lahiri G. K.*, Gupta P.*, Tyagi S.*, Maiti D.*
Harnessing the “Methyl Effect” in the Development of Novel Meta-directing Template for C–H Cyanation
ACS Catal. 2024, 14(4), 2216−2228. Doi: 10.1021/acscatal.3c04953
10. Manna K., Maji S., Sharma A., Kumar N., Gupta. P.*, Maiti D.*
Pd-Catalyzed Skeletal Rearrangement via C(sp³)−C(sp³) Activation to Access α,β-Unsaturated δ/γ-Lactone
(Accepted as the HOT article)
Angew. Chem. Int. Ed. 2025, e202423175. Doi: 10.1002/anie.202423175
12. Sharma S., Kautu A., Kumar N., Swain N., Kumar V., Singh R., Kesharwani K., Singh N., Gupta P.* and Joshi K. B.*
Metallopeptide Nanoreservoirs for Concurrent Imaging and Detoxification of Lead (Pb) from human Retinal Pigment Epithelial (hRPE1) Cells
ChemNanoMat 2024, 10(1002), e202400098. Doi: 10.1002/cnma.202400098
13. Kautu A., Sharma S., Singh R., Negi S. N., Singh N., Swain N., Kumar V., Kumar N., Gupta P.*, Bhatia D.*, and Joshi K. B.*
Self-Assembled Bioinspired Short Metallopeptide Nanostructures for Plausible Biomedical Applications
Nanoscale 2024, 16(31), 14940-14952. Doi: 10.1039/D4NR02236J
14. Sharma S., Kautu A., Singh N., Kumar N., Kumar V., Singh R., Kesharwani K., Swain N., Gupta P., Joshi K. B.*
Metallopeptide-inspired pyridine-bis-tyrosine peptide conjugate mediated facile room temperature synthesis of ultrafine solid mercury nanoparticles for plausible applications
Next Materials 2024, 4 ,100118. 100118. Doi: 10.1016/j.nxmate.2024.100118
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