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rabindra.tharu.np@gmail.com
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Atomic Decompositions of Periodic Electronic-Structure Simulations
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear combinations of crystalline Gaussian-type orbitals and, as such, capable of exposing local features within periodic electronic structures in a more intuitive…
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rabindra.tharu.np@gmail.com
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Computational Studies of Dimerization of [n]-Cyclacenes
Cyclacenes, CH, consist of linearly fused benzene rings that are arranged to result in a closed nanohoop structure. Cyclacenes are thus the cyclic versions of acenes and have so far escaped synthesis. In order to estimate the tendency of []-cyclacenes (6 ≤ ≤ 20) to undergo dimerization, which is assumed to be a major pathway…
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rabindra.tharu.np@gmail.com
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Molecular Engineering Strategies of Spectral Matching and Structure Optimization for Efficient Metal-Free Organic Dyes in Dye-Sensitized Solar Cells: A Theoretical Study
Metal-free organic dyes are promising dyes that can be applied widely in dye-sensitized solar cells (DSSCs). The rational design and selection of dyes with complementary absorption can promote the development of methods that can enhance the utilization of incident light by DSSCs, such as cosensitization and tandem devices. Based on these opinions, the structure of…
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rabindra.tharu.np@gmail.com
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DOCSIC: A Mean-Field Method for Orbital-by-Orbital Self-Interaction Correction
We introduce a new method to remove the one-electron self-interaction error in approximate density functional calculations on an orbital-by-orbital basis, as originally proposed by Perdew and Zunger [ , , 5048]. This method is motivated by a recent proposal by Pederson et al. [ , , 121103] to remove self-interaction that employs orbitals derived from…
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rabindra.tharu.np@gmail.com
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Sequence-Dependent Surface Coverage of ssDNA Coatings on Single-Wall Carbon Nanotubes
A combination of experimental measurements and molecular dynamics (MD) simulations was used to investigate how the surfaces of single-wall carbon nanotubes (SWCNTs) are covered by adsorbed ssDNA oligos with different base compositions and lengths. By analyzing the UV absorption spectra of ssDNA-coated SWCNTs before and after coating displacement by a transparent surfactant, the mass ratios…
