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Kuber Singh Rawat - Publications

Affiliations: 
IIT Indore 
Area:
Computational chemistry
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30 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Mandal SC, Rawat KS, Pathak B. A computational study on ligand assisted vs. ligand participation mechanisms for CO hydrogenation: importance of bifunctional ligand based catalysts. Physical Chemistry Chemical Physics : Pccp. PMID 30702721 DOI: 10.1039/C8Cp06714G  0.647
2019 Rawat KS, Mandal SC, Bhauriyal P, Garg P, Pathak B. Catalytic upgrading of ethanol to n-butanol using an aliphatic Mn–PNP complex: theoretical insights into reaction mechanisms and product selectivity Catalysis Science & Technology. 9: 2794-2805. DOI: 10.1039/C9Cy00501C  0.601
2019 Mandal SC, Rawat KS, Nandi S, Pathak B. Theoretical insights into CO2 hydrogenation to methanol by a Mn–PNP complex Catalysis Science & Technology. 9: 1867-1878. DOI: 10.1039/C9Cy00114J  0.645
2019 Mandal SC, Rawat KS, Garg P, Pathak B. Hexagonal Cu(111) Monolayers for Selective CO2 Hydrogenation to CH3OH: Insights from Density Functional Theory Acs Applied Nano Materials. 2: 7686-7695. DOI: 10.1021/acsanm.9b01751  0.507
2019 Garg P, Nair AS, Rawat KS, Pathak B. Computational Screening of Electrocatalytic Activity of Transition Metal-Doped CdS Nanotubes for Water Splitting Journal of Physical Chemistry C. 123: 13419-13427. DOI: 10.1021/Acs.Jpcc.9B01589  0.588
2019 Bhauriyal P, Bhattacharyya G, Rawat KS, Pathak B. Graphene/hBN Heterostructures as High-Capacity Cathodes with High Voltage for Next-Generation Aluminum Batteries The Journal of Physical Chemistry C. 123: 3959-3967. DOI: 10.1021/Acs.Jpcc.8B10550  0.514
2019 Rawat KS, Mandal SC, Pathak B. A computational study of electrocatalytic CO2 reduction by Mn(I) complexes: Role of bipyridine substituents Electrochimica Acta. 297: 606-612. DOI: 10.1016/J.Electacta.2018.11.210  0.586
2018 Garg P, Bhauriyal P, Mahata A, Rawat KS, Pathak B. Role of Dimensionality for Photocatalytic Water Splitting: CdS Nanotube versus Bulk Structure. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 30485628 DOI: 10.1002/Cphc.201801051  0.526
2018 Bhauriyal P, Rawat KS, Bhattacharyya G, Garg P, Pathak B. First-Principles Study of Magnesium Peroxide Nucleation for Mg-Air Battery. Chemistry, An Asian Journal. PMID 30076760 DOI: 10.1002/Asia.201801057  0.559
2018 De SK, Mondal S, Sen P, Pal U, Pathak B, Rawat KS, Bardhan M, Bhattacharya M, Satpati B, De A, Senapati D. Correction: Crystal-defect-induced facet-dependent electrocatalytic activity of 3D gold nanoflowers for the selective nanomolar detection of ascorbic acid. Nanoscale. PMID 29978174 DOI: 10.1039/c8nr90141d  0.46
2018 De SK, Mondal S, Sen P, Pal U, Pathak B, Rawat KS, Bardhan M, Bhattacharya M, Satpati B, De A, Senapati D. Crystal-defect-induced facet-dependent electrocatalytic activity of 3D gold nanoflowers for the selective nanomolar detection of ascorbic acid. Nanoscale. PMID 29872830 DOI: 10.1039/C8Nr03087A  0.574
2018 Rawat KS, Pathak B. Flexible proton-responsive ligand-based Mn(i) complexes for CO hydrogenation: a DFT study. Physical Chemistry Chemical Physics : Pccp. PMID 29691520 DOI: 10.1039/C7Cp08637G  0.633
2018 Rawat KS, Pathak B. The significance of acid-base properties in the key ligand for $$\hbox {CO}_{2}$$ CO 2 hydrogenation: role of amido ligand Journal of Chemical Sciences. 130. DOI: 10.1007/S12039-018-1477-5  0.627
2017 Roy G, Banerjee M, Karri R, Chalana A, Das R, Rai RK, Rawat KS, Pathak B. Protection of Endogenous Thiols Against Methylmercury by Benzimidazole-based Thione via Unusual Ligand Exchange Reactions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28121053 DOI: 10.1002/Chem.201605238  0.562
2017 Mahata A, Garg P, Rawat KS, Bhauriyal P, Pathak B. A free-standing platinum monolayer as an efficient and selective catalyst for the oxygen reduction reaction Journal of Materials Chemistry A. 5: 5303-5313. DOI: 10.1039/C7Ta00685C  0.608
2017 Rawat KS, Pathak B. Aliphatic Mn–PNP complexes for the CO2 hydrogenation reaction: a base free mechanism Catalysis Science & Technology. 7: 3234-3242. DOI: 10.1039/C7Cy00737J  0.661
2017 Rawat KS, Mahata A, Pathak B. Thermochemical and electrochemical CO2 reduction on octahedral Cu nanocluster: Role of solvent towards product selectivity Journal of Catalysis. 349: 118-127. DOI: 10.1016/J.Jcat.2017.03.011  0.622
2016 Choudhuri I, Kumar S, Mahata A, Rawat KS, Pathak B. Transition-metal embedded carbon nitride monolayers: high-temperature ferromagnetism and half-metallicity. Nanoscale. PMID 27321785 DOI: 10.1039/C6Nr03282F  0.677
2016 Dwivedi AD, Binnani C, Tyagi D, Rawat KS, Li PZ, Zhao Y, Mobin SM, Pathak B, Singh SK. Troponate/Aminotroponate Ruthenium-Arene Complexes: Synthesis, Structure, and Ligand-Tuned Mechanistic Pathway for Direct C-H Bond Arylation with Aryl Chlorides in Water. Inorganic Chemistry. PMID 27305143 DOI: 10.1021/Acs.Inorgchem.6B01028  0.587
2016 Mahata A, Rawat KS, Choudhuri I, Pathak B. Octahedral Ni-nanocluster (Ni85) for Efficient and Selective Reduction of Nitric Oxide (NO) to Nitrogen (N2). Scientific Reports. 6: 25590. PMID 27157072 DOI: 10.1038/Srep25590  0.744
2016 Mahata A, Rawat KS, Choudhuri I, Pathak B. Single-layered platinum nanocage: a highly selective and efficient catalyst for fuel cells Journal of Materials Chemistry A. 4: 12756-12767. DOI: 10.1039/C6Ta03245A  0.716
2016 Mahata A, Rawat KS, Choudhuri I, Pathak B. Cuboctahedral vs. octahedral platinum nanoclusters: insights into the shape-dependent catalytic activity for fuel cell applications Catalysis Science & Technology. 6: 7913-7923. DOI: 10.1039/C6Cy01709F  0.718
2016 Mahata A, Bhauriyal P, Rawat KS, Pathak B. Pt3Ti (Ti19@Pt60)-Based Cuboctahedral Core–Shell Nanocluster Favors a Direct over Indirect Oxygen Reduction Reaction Acs Energy Letters. 1: 797-805. DOI: 10.1021/Acsenergylett.6B00385  0.598
2016 Rawat KS, Mahata A, Pathak B. Catalytic Hydrogenation of CO2 by Fe Complexes Containing Pendant Amines: Role of Water and Base Journal of Physical Chemistry C. 120: 26652-26662. DOI: 10.1021/Acs.Jpcc.6B09333  0.644
2016 Rawat KS, Mahata A, Choudhuri I, Pathak B. Catalytic Hydrogenation of CO2 by Manganese Complexes: Role of π-Acceptor Ligands The Journal of Physical Chemistry C. 120: 16478-16488. DOI: 10.1021/Acs.Jpcc.6B05065  0.728
2016 Rawat KS, Mahata A, Choudhuri I, Pathak B. N-Heterocylic Carbene-Based Mn Electrocatalyst for Two-Electron CO2Reduction over Proton Reduction The Journal of Physical Chemistry C. 120: 8821-8831. DOI: 10.1021/Acs.Jpcc.6B02209  0.721
2016 CHOUDHURI I, MAHATA A, RAWAT KS, PATHAK B. Role of Ti doping and Al and B vacancies in the dehydrogenation of Al(BH4)3 Journal of Chemical Sciences. 128: 1651-1662. DOI: 10.1007/S12039-016-1148-3  0.683
2015 Banerjee M, Karri R, Rawat KS, Muthuvel K, Pathak B, Roy G. Chemical Detoxification of Organomercurials. Angewandte Chemie (International Ed. in English). 54: 9323-7. PMID 26205242 DOI: 10.1002/Anie.201504413  0.517
2015 Banerjee M, Karri R, Rawat KS, Muthuvel K, Pathak B, Roy G. Inside Back Cover: Chemical Detoxification of Organomercurials (Angew. Chem. Int. Ed. 32/2015) Angewandte Chemie International Edition. 54: 9419-9419. DOI: 10.1002/Anie.201506278  0.49
2015 Banerjee M, Karri R, Rawat KS, Muthuvel K, Pathak B, Roy G. Innenrücktitelbild: Chemical Detoxification of Organomercurials (Angew. Chem. 32/2015) Angewandte Chemie. 127: 9551-9551. DOI: 10.1002/Ange.201506278  0.493
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