Vikramaditya Talapunur

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Questions related from Vikramaditya Talapunur

How to enhance Charge Separation vs Charge Recombination and reduce exciton binding energies for efficient Solar cell materials ?

Donor-Bridge-Acceptor (DBA) or Donor-Acceptor (DA) architectures are widely employed protocols to achieve Charge Transfer (CT) in organic semiconductors. Lower Exciton Binding energies (EBE) are...

05 November 2021 5,963 5 View

How to predict accurate Fluorescence/Vertical Emissions employing TD- DFT? Excited State Tuning Approach?

How can we predict accurate Fluorescence wavelengths employing DFT? Which is the most accurate DFT methodology currently available which can predict accurate Fluorescence wavelengths (Vertical...

06 August 2020 4,520 1 View

What are the drawbacks of B3LYP, M062X, WB97XD, LC-WPBE Functionals in accurately predicting vertical absorption and emission wavelengths(DFT/TD-DFT)?

Popular and widely used hybrid functionals ( B3LYP, M062X, WB97XD, LC-WPBE) fail to accurately predict vertical absorption and emission (Absorption and Fluorescence) wavelengths. Recently proposed...

06 August 2020 9,394 3 View

What are the drawbacks of B3LYP, M062X, PB0 or PBE1PBE DFT Functionals in predicting the accurate Geometries ?

Can popular global hybrid functionals like B3LYP, M062X, PBE0 or (PBE1PBE) or pure Generalized gradient (GGA) Functionals predict accurate geometries of organic molecules ? Why do these...

09 January 2020 3,848 4 View

How can we calculate static di-electric constant (Density Functional theory calculations)?

I am interested in finding static di-electric constant of the material employing DFT methodology, Is there any formula available in the literature to calculate theoretically using Gaussian software?

07 August 2015 6,172 6 View