Kushal Shrestha

Works (4)

Updated: July 15th, 2023 21:18

2016 journal article

Electronic Absorption Spectra of Tetrapyrrole-Based Pigments via TD-DFT: A Reduced Orbital Space Study

JOURNAL OF PHYSICAL CHEMISTRY A, 120(29), 5816–5825.

By: K. Shrestha n, K. Virgil n & E. Jakubikova n 

MeSH headings : Quantum Theory; Tetrapyrroles / chemistry
TL;DR: Tetrapyrrole-based pigments play a crucial role in photosynthesis as principal light absorbers in light-harvesting chemical systems, and accurate theoretical descriptions of the electronic absorption spectra of these pigments will aid in the proper description and understanding of the overall photophysics of photosynthesis. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2015 journal article

Ground-State Electronic Structure of RC-LH1 and LH2 Pigment Assemblies of Purple Bacteria via the EBF-MO Method

JOURNAL OF PHYSICAL CHEMISTRY A, 119(33), 8934–8943.

By: K. Shrestha n & E. Jakubikova n 

MeSH headings : Electrons; Light-Harvesting Protein Complexes / chemistry; Light-Harvesting Protein Complexes / metabolism; Models, Molecular; Photosynthesis; Protein Conformation; Quantum Theory; Rhodopseudomonas / chemistry
TL;DR: This work utilizes DFT in conjunction with the energy-based fragmentation with molecular orbitals method and a semiempirical approach employing the extended Hückel model Hamiltonian to determine the electronic properties of these pigment assemblies. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2014 journal article

Electronic Structure of Covalently Linked Zinc Bacteriochlorin Molecular Arrays: Insights into Molecular Design for NIR Light Harvesting

JOURNAL OF PHYSICAL CHEMISTRY A, 118(42), 9901–9913.

By: K. Shrestha n, J. Gonzalez-Delgado*, J. Blew n & E. Jakubikova n 

MeSH headings : Molecular Dynamics Simulation; Organometallic Compounds / chemistry; Porphyrins / chemistry; Quantum Theory; Spectroscopy, Near-Infrared; Zinc / chemistry
TL;DR: A systematic study of the ground state electronic structure of zinc bacteriochlorin molecular arrays with various linkers and linker attachment sites employing density functional theory in combination with the energy-based fragmentation method, and the EBF with molecular orbitals method finds that the level of steric hindrance is directly correlated with the amount of ground sate electronic interactions between the ZnBCs. (via Semantic Scholar)
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7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2013 journal article

Orbital Analysis and Excited-State Calculations in an Energy-Based Fragmentation Method

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(8), 3350–3363.

By: T. Tsuchiya n, K. Shrestha n & E. Jakubikova n 

TL;DR: A new approach to EBF, EBF-MO, is introduced that enables one to obtain orbitals and orbital energies and to perform population analysis and excited-state calculations of large systems composed of hundreds of atoms. (via Semantic Scholar)
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

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