Kuber Singh Rawat
Affiliations: | IIT Indore |
Area:
Computational chemistryGoogle:
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Publications
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| Mandal SC, Rawat KS, Pathak B. (2019) A computational study on ligand assisted vs. ligand participation mechanisms for CO hydrogenation: importance of bifunctional ligand based catalysts. Physical Chemistry Chemical Physics : Pccp |
| Rawat KS, Mandal SC, Bhauriyal P, et al. (2019) 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 |
| Mandal SC, Rawat KS, Nandi S, et al. (2019) Theoretical insights into CO2 hydrogenation to methanol by a Mn–PNP complex Catalysis Science & Technology. 9: 1867-1878 |
| Mandal SC, Rawat KS, Garg P, et al. (2019) Hexagonal Cu(111) Monolayers for Selective CO2 Hydrogenation to CH3OH: Insights from Density Functional Theory Acs Applied Nano Materials. 2: 7686-7695 |
| Garg P, Nair AS, Rawat KS, et al. (2019) Computational Screening of Electrocatalytic Activity of Transition Metal-Doped CdS Nanotubes for Water Splitting Journal of Physical Chemistry C. 123: 13419-13427 |
| Bhauriyal P, Bhattacharyya G, Rawat KS, et al. (2019) Graphene/hBN Heterostructures as High-Capacity Cathodes with High Voltage for Next-Generation Aluminum Batteries The Journal of Physical Chemistry C. 123: 3959-3967 |
| Rawat KS, Mandal SC, Pathak B. (2019) A computational study of electrocatalytic CO2 reduction by Mn(I) complexes: Role of bipyridine substituents Electrochimica Acta. 297: 606-612 |
| Garg P, Bhauriyal P, Mahata A, et al. (2018) Role of Dimensionality for Photocatalytic Water Splitting: CdS Nanotube versus Bulk Structure. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry |
| Bhauriyal P, Rawat KS, Bhattacharyya G, et al. (2018) First-Principles Study of Magnesium Peroxide Nucleation for Mg-Air Battery. Chemistry, An Asian Journal |
| De SK, Mondal S, Sen P, et al. (2018) Correction: Crystal-defect-induced facet-dependent electrocatalytic activity of 3D gold nanoflowers for the selective nanomolar detection of ascorbic acid. Nanoscale |