60. Kumar N., Gupta P.* (2025)
Mapping the Catalytic Landscape of Triphenylborane (BPh3)-Catalyzed CO2-Epoxide Coupling to Carbonates: An In-Silico Approach to Solve Substrate-Dependent Selectivity
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59. Sharma A., Gupta P.* (2025)
In Silico Studies Show that −OBO Units Bound to Stable Boron-Cages in 𝐘𝐁𝟏𝟏(𝐎𝐁𝐎)𝟏𝟐− (𝐘=C/Si) Anions Provide a Desirable Borate-Rich Solid Electrolyte Interface in Ca-Ion Batteries
58. Gupta S., Gupta P.* (2025)
Ligand-Induced Selectivity in the Reaction of Conjugated Enyne with Enolic Ester: A DFT-based Mechanistic Study
Asian J. Org. Chem 2025, e202400819. Doi: 10.1002/ajoc.202400819
57. Singh A., Maurya Y., Sharma A., Swetha V.S., Nisa M.U., Kumar V., Gupta P., Tyagi K., Chatterjee S. (2025)
An Iron-Catalyzed Sustainable Functional Group Transfer Strategy for In-Water Transformation of Organic Sulfides to Sulfoxides by a Hydroxylamine Derived Oxidant
56. Dutta S., Kumar N., Islam M., Ali W., Gupta P.*, Maiti. D.* (2025)
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
55. Manna K., Maji S., Sharma A., Kumar N., Gupta. P.*, Maiti D.* (2025)
Pd-Catalyzed Skeletal Rearrangement via C(sp³)−C(sp³) Activation to Access α,β-Unsaturated δ/γ-Lactone
Angew. Chem. Int. Ed. 2025, e202423175. Doi: 10.1002/anie.202423175
54. Maurya M. R., Nandi M., Kumar. S., Gupta P., Avecilla. F. (2025)
Symmetrical Bis-Hydrazone Ligand-Based Binuclear Oxido/Dioxido-Vanadium(IV/V) Complexes: Synthesis, Reactivity, and Catalytic Applications for the Synthesis of Biologically Potent 2-Phenylquinazolin-4-(3H)-ones
Inorg. Chem. 2025. 2025, 64, 4, 1734–1751. Doi: 10.1021/acs.inorgchem.4c04035
53. Gupta S., Rawal P., Gupta P.* (2024)
Orbital-Driven Insights into Enantioselective Hydrofunctionalization of Alkenes Catalyzed by Co-Salen Complexes: Study on Singlet and Triplet States
52. Kumar N., Gupta P.* (2024)
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
51. Maji S., Rawal P., Ghosh A., Pidiyar K., Al-Thabaiti S., Gupta P.*, Maiti D.* (2024)
Metal-free Borylation of α-Naphthamides and Phenylacetic Acid Drug
JACS Au 2024 , 4(9), 3679–3689. Doi: 10.1021/jacsau.4c00660
50. Kumar N., Gupta P.* (2024)
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 Front Cover Article)
Download Cover: https://pubs.acs.org/cms/10.1021/jpcafh.2024.128.issue-20/asset/jpcafh.2024.128.issue-20.xlargecover.jpg
49. Rawal P., Gupta P.* (2024)
Unidentical Twins: Geometrically Similar but Chemically Distinct Metal-free Sites in Boron Oxide for Methane Oxidation to HCHO, CO and CO2
Chem. Eur. J. 2024, 30(38), e202401050. Doi: 10.1002/chem.202401050
Accepted as the Inside Cover Article
Download Cover: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.202402229
48. Arora S., Gupta P.* (2024)
Modelling on a Biomimetic [Cu−O−Cu]2+-mediated Methane-to-Methanol Conversion Unveils the Site for Methane Activation
Chem. Asian J. 2024, 19(14), e202400282 . Doi: 10.1002/asia.202400282
(Accepted as the Front Cover Article)
Download Cover: https://aces.onlinelibrary.wiley.com/doi/10.1002/asia.202481401
47. Goswami, N. Kumar, N. Gupta, P.*, Maiti, D.* (2024)
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
46. Bhattacharya T., Teja C., Kumar N., Bhagat K. K., Lahiri G. K.*, Gupta P.*, Tyagi S.*, Maiti D.* (2024)
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
43. 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.* (2024)
Self-Assembled Bioinspired Short Metallopeptide Nanostructures for Plausible Biomedical Applications
Nanoscale 2024, 16(31), 14940-14952. Doi: 10.1039/D4NR02236J
42. Sharma S., Kautu A., Kumar N., Swain N., Kumar V., Singh R., Kesharwani K., Singh N., Gupta P.* and Joshi K. B.* (2024)
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
41. Sharma S., Kautu A., Singh N., Kumar N., Kumar V., Singh R., Kesharwani K., Swain N., Gupta P., Joshi K. B.*(2024)
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
40. Arora S., Gupta P.* (2023) (Under ACES - Wiley Talents)
Counter-Anions Rendered Weak-Interactions Perturb the Stability of Tyrosinase-Mimicked Peroxo-Dicopper(II) Active Site: Unraveling Computational Indicators
Chem. Asian J. 2023, 18(20), e202300688. Doi: 10.1002/asia.202300688
39. Rawal P., Gupta P.* (2023)
Orbitals-driven Insights on the Reactivity of Boron Oxide with Dioxygen for Methane Oxidation on Singlet and Triplet Spin States
ChemCatChem. 2023, 15(13), e202300364. Doi: org/10.1002/cctc.202300364
38. Sharma A., Thomas A., Gupta P.* (2023)
Two Layers of Computational Screening on Silaborane-based Clusters Filter Ca(SiB11H11CH3)2 as the Promising Electrolyte for Calcium-ion Batteries
Batteries & Supercaps 2023, 6(8), e20230007. Doi: 10.1002/batt.202300073
37. Thomas A., Khan T. S., Gupta P.* (2023)
Density functional theory based indicators to predict corrosion inhibition potential of ceramic oxides in harsh corrosive media
Phys. Chem. Chem. Phys. 2023, 25(3), 2537–2545. Doi: 10.1039/D2CP05474D
36. Goswami, N.†; Kumar, N.†; Bag, S.; Gupta, P.*; Maiti, D.* (2023)
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
35. Chandra, D.†; Kumar, N.†; Sumit, Gupta, P.*; Sharma, U.* (2023)
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
34. Gupta S. S.†, Gupta S.†, Manisha, Gupta P.* and Sharma U.* (2023) (Chosen as HOT article)
Experimental and Computational Studies on Ru(II)-Catalyzed C7-Allylation of Indolines with Allyl Bromide
Chem. Eur. J. 2023, 29(50), e202301360. Doi: 10.1002/chem.202301360
† Equal First Authors
33. Binnani, C.; Arora, S.; Priya, B; Gupta, P.*; Singh S. K.* (2023)
2-Hydroxypyridine-based Ligands as Promoter in Ruthenium(II) Catalyzed C-H Bond Activation/Arylation Reactions
Chem. Asian J. 2023, 18(22), e202300569 Doi: 10.1002/asia.202300569
32. Gupta P.*, Mukherjee R. N.* (2023)
Book: Copper Bioinorganic Chemistry from Health to Bioinspired Catalysis
Book Chapter: Modeling Tyrosinase Activity Using m-Xylyl-Based Ligands: Ring Hydroxylation, Reactivity, and Theoretical Investigation
World Scientific Publishing Company, 81(112), Doi: https://doi.org/10.1142/9789811269493_0003
31. Singh O., Singh A., Maji. A., Chauhan R., Gupta P., Ghosh K. (2023)
Crystal structure of phenoxyl radical complex relevant to metal-site of galactose oxidase enzyme: A facile one-pot synthesis, evidence for hydrogen atom transfer and DNA cleavage via self-activation
30. Maurya M. R., Singh D., Bisth. R., Avecilla F., Sharma A., Gupta P. (2023)
Catalytic Potential of Pyrazolone Based Dioxidomolybdenum(VI) Complexes for Multicomponent Biginelli reaction, Epoxidation of Olefins and Oxidative Bromination of Phenol Derivatives
Eur. J. Inorg. Chem. 2023, 26(28), e202300302. Doi: 10.1002/ejic.202300302
29. Maurya M. R., Singh D., Avecilla F., Sharma A., Gupta P. (2023)
Trinuclear dioxidomolybdenum(VI) complexes derived from benzene-1,3,5-tricarbohydrazide and study of the catalytic activity
New J. Chem. 2023, 47(13), 6114–6134. Doi: 10.1039/d2nj05936c
25. Bhattacharjee J.†, Rawal P.†, Das S., Harinath A., Gupta P.* and Panda T. K.* (2022)
Highly efficient Ti-catalyst for deoxygenative reduction of esters at ambient conditions: experimental and mechanistic insights from DFT Study,
Dalton Trans. 2022, 51(15), 5859-5867. Doi:10.1039/D2DT00076H
† Equal First Authors
24. Maurya M. R., Maurya S. K., Kumar N., Avecilla F., & Gupta P. (2022)
Eur. J. Inorg. Chem. 2022, 2022(23), e202200266. Doi:10.1002/ejic.202200266 (Chosen as Cover Article)
23. Maurya M. R., Singh D., Tomar R., & Gupta P. (2022)
Trinuclear cis–[MoVIO2] complexes catalyzed efficient synthesis of 3, 4-dihydropyrimidin-2 (1H)-one based biomolecules via one-pot-three-components Biginelli reaction under solvent-free condition.
Inorganica Chimica Acta 2022, 532, 120750. Doi:10.1016/j.ica.2021.120750.
22. Kumar R.†, Rawal P.†, Banerjee I., Nayek H. P., Gupta P.*, & Panda T. K.* (2022)
Catalytic Hydroboration and Reductive Amination of Carbonyl Compounds by HBpin using a Zinc Promoter.
Chem - Asian J. 2022,17(5), e202200013. Doi:10.1002/asia.202200013
† Equal First Authors
21. Mahato S.†, Rawal P.†, Devadkar A. K.†, Joshi M., Biswas B., Gupta P.*, & Panda T. K.* (2022)
Hydroboration and reductive amination of ketones and aldehydes with HBpin by a bench stable Pd (II)-catalyst.
Org. Biomol. Chem. 2022, 20(5), 1103-1111. Doi:10.1039/d1ob02339j
† Equal First Authors
20. Narvariya R.†, Gupta S.†, Jain A., Rawal P., Gupta P.*, & Panda T. K.* (2022)
One‐Pot Reductive Amination of Aromatic Aldehydes in [Et3NH][HSO4] using Sodium Borohydride and A Mechanistic Investigation using Computational Method.
ChemistrySelect. 2022, 7(4), e202200052. Doi:10.1002/slct.202200052
† Equal First Authors
19. Maurya M. R., Maurya, S. K., Kumar N., & Gupta P. (2021)
Biomimetic Oxidative Bromination by cis‐Dioxidotungsten (VI) Complexes of Salan Type N, N’‐Capped Linear Tetradentate Amino Bisphenol.
Eur. J. Inorg. Chem. 2021, 2021(27), 2724-2738. Doi:10.1002/ejic.202100357
18. Chandra D.†, Kumar N.†, Parmar D., Gupta P.*, & Sharma U.* (2021)
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 (Chosen as Cover Article)
† Equal First Authors
17. Balyan S., Saini S., Khan T. S., Pant K. K., Gupta P.*, Bhattacharya S.*, and Haider M. A.* (2021)
Unravelling the reactivity of metastable molybdenum carbide nanoclusters in the C–H bond activation of methane, ethane and ethylene.
Nanoscale 2021, 13(8), 4451-4466. Doi:10.1039/d0nr07044k (Chosen as Cover Article)
16. Das S.†, Rawal P.†, Bhattacharjee J.†, Devadkar A., Pal K., Gupta P.*, and Panda T. K.* (2021)
Indium promoted C(sp3)–P bond formation by the Domino A3-coupling method – a combined experimental and computational study.
Inorg. Chem. Front. 2021, 2021(8), 1142-1153. Doi:10.1039/d0qi01210f (Chosen as Cover Article)
† Equal First Authors
15. Maurya M. R., Tomar R., Gupta P., and Avecilla F. (2020)
Trinuclear cis-dioxidomolybdenum(VI) complexes of compartmental C3 symmetric ligands: Synthesis, characterization, DFT study and catalytic application for hydropyridines (Hps) via the Hantzsch reaction.
Polyhedron 2020, 186, 114617. Doi:10.1016/j.poly.2020.114617
14. Singh R., Mishra N. K., Gupta P., and Joshi K. B. (2020)
Self-assembly of a sequence-shuffled short peptide amphiphile triggered by metal ions into terraced nanodome-like structures.
Chem. Asian J. 2020, 15(4), 531-539. Doi:10.1002/asia.201901715
13. Saha A., Rajput A., Gupta P., and Mukherjee R. (2020)
Probing the electronic structure of [Ru(L1)2]Z (z = 0, 1+ and 2+) (H2L1: a tridentate 2-aminophenol derivative) complexes in three ligand redox levels.
Dalton Transaction 2020, 49(43), 15355-15375. Doi:10.1039/d0dt03074k
12. Singh R., Mishra N. K., Singh N., Rawal P., Gupta P., and Joshi K. B. (2020)
Transition metal ions induced secondary structural transformation in a hydrophobized short peptide amphiphile.
New Journal of Chemistry 2020, 44(22), 9255-9263. Doi:10.1039/d0nj01501f
11. Chan S.-C, Ang Z. Z., Gupta P., Ganguly R., Li Y., Ye S., and England J. (2020)
Carbodicarbene ligand redox noninnocence in highly oxidized chromium and cobalt complexes.
Inorganic Chemistry 2020, 59(6), 4118-4128. Doi:10.1021/acs.inorgchem.0c00153
10. Balyan S., Gupta P., Khan T. S., Pant K. K., and Haider M. A. (2020)
Active sites in Mo/HZSM-5 catalysts for nonoxidative methane dehydroaromatization. In J. Hu & D. Shekhawat (Eds.),
9. Chan S.-C.*, Gupta P.*, Engelmann X., Ang Z. Z., Ganguly R., Bill E., Ray K., Ye S., and England J. (2018)
Observation of carbodicarbene ligand redox noninnocence in highly oxidized iron complexes.
Angew. Chem. In. Ed. 2018, 57(48), 15717-15722. Doi:10.1002/anie.201809158
8. Guthertz A., Leutzsch M., Wolf L. M., Gupta P., Rummelt S. M., Goddard R., Farès C., Thiel W., and Fürstner A. (2018)
Half-Sandwich ruthenium carbene complexes link trans-Hydrogenation and gem-Hydrogenation of internal alkynes.
J. Am. Chem. Soc. 2018, 140(8), 3156-3169. Doi:10.1021/jacs.8b00665
7. Rummelt S. M.; Cheng G.-J.; Gupta P.; Thiel W.; Fürstner A. (2017)
Hydroxy-Directed Ruthenium-Catalyzed Alkene/Alkyne Coupling: Increased Scope, Stereochemical Implications, and Mechanistic Rationale
Angew. Chem Int. Ed. 2017, 56(13), 5652. Doi: 10.1002/anie.201700342
6. Gupta P., Diefenbach M., Holthausen M. C., and Förster M. (2017)
Copper-mediated selective hydroxylation of a non-activated C−H bond in steroids: A DFT study of Schönecker's reaction.
Chem. European J. 2017, 23(6), 1427-1435. Doi:10.1002/chem.201604829 (Chosen as HOT Article)
5. Becker J., Gupta P., Angersbach F., Tuczek F., Näther C., Holthausen M. C., and Schindler S. (2015)
Selective aromatic hydroxylation with dioxygen and simple copper imine complexes.
Chem. European J. 2015, 21(33), 11735-11744. Doi:10.1002/chem.201501003 (Chosen as Cover and VIP Article)
4. Leutzsch M., Wolf L.M., Gupta P., Fuchs M., Thiel W., Farès C., and Fürstner A. (2015)
Inside Cover: Formation of ruthenium carbenes by gem‐hydrogen transfer to internal alkynes: Implications for alkyne trans‐hydrogenation.
Angew. Chem. Int. Ed. 2015, 54(42), 12180-12180. Doi:10.1002/anie.201508274
3. Leutzsch M., Wolf L. M., Gupta P., Fuchs M., Thiel W., Farès C., and Fürstner A. (2015)
Formation of ruthenium carbenes by gem-hydrogen transfer to internal alkynes: Implications for alkyne trans-hydrogenation.
Angew. Chem. Int. Ed. 2015, 54(42), 12431-12436. DOI:10.1002/anie.201506075 (Chosen as Cover and VIP Article)
2. Breunig J. M., Gupta P., Das A., Tussupbayev S., Diefenbach M., Bolte M., Wagner M., Holthausen M. C., and Lerner H.-W. (2014)
Efficient access to substituted silafluorenes by nickel-catalyzed reactions of biphenylenes with Et2SiH2.
Chem. Asian J. 2014, 9(11), 3163-3173. Doi:10.1002/asia.201402599
1. Nozinovic S., Gupta P., Fürtig B., Richter C., Tüllmann S., Duchardt-Ferner E., Holthausen M. C., and Schwalbe H. (2011)
Determination of the conformation of the 2’OH Group in RNA by NMR spectroscopy and DFT calculations.
Angew. Chem. Int. Ed. 2011, 50(23), 5397-5400. Doi:10.1002/anie.201007844
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