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Browsing by Subject Density Functional Theory

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Showing results 1 to 7 of 7
PreviewIssue DateTitleAuthor(s)
2020_Co3O4_NSCS.pdf.jpg2-Jan-2023Experimental and theoretical investigations of the effect of heteroatom-doped carbon microsphere supports on the stability and storage capacity of nano-Co3O4 conversion anodes for application in lithium-ion batteriesDwivedi, Pravin K.; Nair, Aathira; Mehare, Rupali S.; Chaturvedi, Vikash; Joshi, Kavita; Shelke, Manjusha V.
2022_From molecular adsorption to decomposition of methanol on various ZnO facets- A periodic DFT study.pdf.jpg2-Jan-2023From molecular adsorption to decomposition of methanol on various ZnO facets: a periodic DFT studyMehta, Shweta; Joshi, Kavita
2022_CH4.pdf.jpg2-Jan-2023Lowering the C–H bond activation barrier of methane by means of SAC@Cu(111): periodic DFT investigationsBhati, Meema; Dhumala, Jignesh; Joshi, Kavita
Insights from Periodic Density Functional Theory Investigations.pdf.jpg2-Jan-2023The nature of electrophilic oxygen: Insights from periodic density functional theory investigationsKenge, Nivedita; Pitale, Sameer; Joshi, Kavita
1.4871118.pdf.jpg2-Jan-2023Rationalizing the role of structural motif and underlying electronic structure in the finite temperature behavior of atomic clustersSusan, Anju; Joshi, Kavita
2021_Role of facet in the competitive pathway of ethylene epoxidation.pdf.jpg2-Jan-2023Role of facet in the competitive pathway of ethylene epoxidationNair, Aathira; Kenge, Nivedita; Joshi, Kavita
2020_Understanding_the_ML_black_box_with_simple_descriptors_to_predict_cluster–adsorbate_interaction_energy.pdf.jpg2-Jan-2023Understanding the ML black box with simple descriptors to predict cluster–adsorbate interaction energyAgarwal, Sheena; Mehta, Shweta; Joshi, Kavita
Showing results 1 to 7 of 7