Kushal Shrestha

Works (4)

Updated: July 15th, 2023 21:18

2016 article

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

Shrestha, K., Virgil, K. A., & Jakubikova, E. (2016, July 8). The Journal of Physical Chemistry A, Vol. 120, pp. 5816–5825.

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

MeSH headings : Quantum Theory; Tetrapyrroles / chemistry
topics (OpenAlex): Photochemistry and Electron Transfer Studies; Spectroscopy and Quantum Chemical Studies; Porphyrin and Phthalocyanine 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 article

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

Shrestha, K., & Jakubikova, E. (2015, July 28). The Journal of Physical Chemistry A, Vol. 119, pp. 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
topics (OpenAlex): Photosynthetic Processes and Mechanisms; Spectroscopy and Quantum Chemical Studies; Photoreceptor and optogenetics research
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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7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2014 article

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

Shrestha, K., González-Delgado, J. M., Blew, J. H., & Jakubikova, E. (2014, September 19). The Journal of Physical Chemistry A, Vol. 118, pp. 9901–9913.

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

MeSH headings : Molecular Dynamics Simulation; Organometallic Compounds / chemistry; Porphyrins / chemistry; Quantum Theory; Spectroscopy, Near-Infrared; Zinc / chemistry
topics (OpenAlex): Porphyrin and Phthalocyanine Chemistry; Photosynthetic Processes and Mechanisms; Photoreceptor and optogenetics research
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 article

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

Tsuchiya, T., Shrestha, K., & Jakubikova, E. (2013, June 13). Journal of Chemical Theory and Computation, Vol. 9, pp. 3350–3363.

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

topics (OpenAlex): Molecular Junctions and Nanostructures; Porphyrin and Phthalocyanine Chemistry; Photochemistry and Electron Transfer Studies
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)
UN Sustainable Development Goals Color Wheel
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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