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Computational Studies on Structural and Excited State Properties of Modified Chlorophyll f with Various Axial Ligands
S R K Chaitanya Sharma Y, Ganga Periyasamy, Swapan K Pati
Time Dependent Density Functional Theory (TDDFT) calculations have been used to understand the excited state properties of "modified-chlorophyll" f ('Chlide' f), Chlide a, Chlide b…
Electronic and Magnetic Properties of Zigzag Boron-Nitride Nanoribbons with Even and Odd-line Stone-Wales (5-7 pair) Defects
Sharma SRKC Yamijala, Swapan K Pati
Spin-polarized first-principles calculations have been performed on zigzag Boron-Nitride Nanoribbons (z-BNNRs) with lines of alternating fused pentagon (P) and heptagon (H) rings (…
Structural Stability, Electronic, Magnetic and Optical Properties of Rectangular Graphene and Boron-Nitride Quantum Dots: Effects of Size, Substitution and Electric Field
Sharma SRKC Yamijala, Arkamita Bandyopadhyay, Swapan K Pati
Using density functional theory calculations, we have examined the structural stability, electronic, magnetic and optical properties of rectangular shaped quantum dots (QDs) of gra…
Tuning the Electronic and Optical properties of Graphene and Boron-Nitride Quantum Dots through Molecular Charge-transfer Interactions
Arkamita Bandyopadhyay, Sharma SRKC Yamijala, Swapan K Pati
Spin-polarized first-principles calculations have been performed to tune the electronic and optical properties of graphene (G) and boron-nitride (BN) quantum dots (QDs) through mol…