48. 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 Doi: 10.1021/acs.jpca.3c08325  

(Accepted as the Front Cover Article)

47. 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, e202401050. Doi: 10.1002/chem.202401050

(Accepted as the Inside Cover Article)

46. 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 Doi: 10.1002/asia.202400282

45. 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 Catalysis, 14, 3798–3811. Doi: 10.1021/acscatal.3c06007 

44. 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

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), 25372545. 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, 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, Doi:

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

 Dalton Trans., 2023, e202300302. Doi: 10.1039/D3DT03282E

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, 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

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, 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, 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.), 

Direct Natural Gas Conversion to Value-Added Chemicals (Ist ed., pp. 255-274). Boca Raton, USA: CRC Press, Taylor & Francis Group. Doi: 10.1201/9780429022852

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. 

Angewandte Chemie - International Edition, 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. 

Journal of American Chemical Society, 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

Angewandte Chemie - International Edition,  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. 

Chemistry - A European Journal, 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. 

Chemistry- A European Journal, 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. 

Angewandte Chemie - International Edition, 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. 

Angewandte Chemie - International Edition, 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. 

Chemistry - an Asian Journal, 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. 

Angewandte Chemie - International Edition, 2011, 50(23), 5397-5400. Doi:10.1002/anie.201007844