K
Kiran Bhaskaran-Nair
Researcher at Louisiana State University
Publications - 6
Citations - 144
Kiran Bhaskaran-Nair is an academic researcher from Louisiana State University. The author has contributed to research in topics: Coupled cluster & Ionization. The author has an hindex of 6, co-authored 6 publications receiving 111 citations. Previous affiliations of Kiran Bhaskaran-Nair include National Center for Computational Sciences & University of Tennessee.
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Journal ArticleDOI
Coupled cluster Green function: Model involving single and double excitations
TL;DR: A key aspect of this work is the determination of the frequency dependent self-energy, Σ(ω), which reveals a diagonally dominate block structure where as the non-local correlation increases, the block size increases proportionally.
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Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions
Jan-Michael Y. Carrillo,Jan-Michael Y. Carrillo,Jan-Michael Y. Carrillo,Zach D. Seibers,Zach D. Seibers,Zach D. Seibers,Rajeev Kumar,Rajeev Kumar,Rajeev Kumar,Michael A. Matheson,Michael A. Matheson,Michael A. Matheson,John F. Ankner,John F. Ankner,John F. Ankner,Monojoy Goswami,Monojoy Goswami,Monojoy Goswami,Kiran Bhaskaran-Nair,Kiran Bhaskaran-Nair,Kiran Bhaskaran-Nair,William A. Shelton,William A. Shelton,William A. Shelton,Bobby G. Sumpter,Bobby G. Sumpter,Bobby G. Sumpter,S. Michael Kilbey,S. Michael Kilbey,S. Michael Kilbey +29 more
TL;DR: The morphological evolution of poly(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester blends that are commensurate with the size of a BHJ thin film is examined and nanoscale geometries of the P3HT oligomers, LUMO and HOMO energy levels calculated by density functional theory are found to be invariant across the donor/acceptor interface.
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Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations.
Enrico Berardo,Enrico Berardo,Ferdinand Kaplan,Kiran Bhaskaran-Nair,William A. Shelton,Michiel van Setten,Karol Kowalski,Martijn A. Zwijnenburg +7 more
TL;DR: It is demonstrated that, for bare clusters, all many-body methods predict the same trend with cluster size and a simple microscopic explanation for the observed trends with Cluster size and upon hydroxylation is proposed in terms of the onsite electrostatic potential.
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Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations
Kiran Bhaskaran-Nair,Marat Valiev,Shihu H. M. Deng,William A. Shelton,Karol Kowalski,Xue-Bin Wang +5 more
TL;DR: This study clearly illustrates the first few water molecules progressively stabilize the excited state of the chromophore anion against the autodetached neutral state, which should be an important trait for crystallographic water molecules in GFPs that has not been fully explored to date.
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Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70.
TL;DR: An accurate and parallel efficient approach based on the equation of motion-CC technique is developed that calculates the ionization potential and electron affinity for C60 and C70 and is compared with experiments and both quantum Monte Carlo and GW calculations.