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Browsing by Subject Ab-Initio
Showing results 1 to 6 of 6
Issue Date | Title | Author(s) |
2016 | First-principles design of a borocarbonitride-based anode for superior performance in sodium-ion batteries and capacitors | Banerjee, Swastika; Neihsial, Siamkhanthang; Pati, Swapan Kumar |
2014 | First-Principles Study of Structure, Vibrational, and Elastic Properties of Stoichiometric and Calcium-Deficient Hydroxyapatite | Bhat, Soumya S.; Waghmare, Umesh V.; Ramamurty, Upadrasta |
2014 | Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties | Sanyal, Somananda; Manna, Arun K.; Pati, Swapan Kumar |
2016 | Understanding guest and pressure-induced porosity through structural transition in flexible interpenetrated MOF by Raman spectroscopy | Kumari, Gayatri; Patil, N. R.; Bhadram, Venkata Srinu; Haldar, Ritesh; Bonakala, Satyanarayana; Maji, Tapas Kumar; Narayana, Chandrabhas |
2016 | Unexpected functional implication of a stable succinimide in the structural stability of Methanocaldococcus jannaschii glutaminase | Kumar, Sanjeev; Prakash, Sunita; Gupta, Kallol; Dongre, Aparna; Balaram, Padmanabhan; Balaram, Hemalatha |
2015 | Vibrational Signatures of Cation-Anion Hydrogen Bonding in Ionic Liquids: A Periodic Density Functional Theory and Molecular Dynamics Study | Mondal, Anirban; Balasubramanian, Sundaram |