2017 Fiscal Year Annual Research Report
Advancing Quantum Chemistry for Accurate and Rapid Computation of Broad Range of Chemical Systems
| Project/Area Number |
16H07074
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| Research Institution | Nagasaki University |
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Principal Investigator |
チェン バン 長崎大学, 工学研究科, 助教 (90786162)
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| Project Period (FY) |
2016-08-26 – 2018-03-31
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| Keywords | Computational chemistry / Composite procedure / DFT / Physical chemistry / Chemical mechanism / Biophysical chemistry / Nanomaterials / Catalysis |
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| Outline of Annual Research Achievements |
This projects entails two aspects of computational quantum chemistry, namely development of advanced methods, and applying them to problems with real-world relevance.
In terms of development, we have devised not only more efficient techniques for computing energetic properties as originally proposed, but also advanced techniques for obtaining molecular structures, as well as methods for computing materials properties. In terms of applications, we have used our new methods to identify interstellar molecules, elucidate mechanisms for oxidative damage to proteins and DNAs, and determine reaction pathways for key atmospheric oxygen species
This research has directly and indirectly contributed to the production of 12 internationally peer-reviewed journal publications. In particular, eight papers are directly relevant to key objectives of this project. In addition, the results have been presented in four national and international conferences.
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| Research Progress Status |
29年度が最終年度であるため、記入しない。
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| Strategy for Future Research Activity |
29年度が最終年度であるため、記入しない。
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[Journal Article] Spectroscopic, Electronic and Computational Properties of a Mixed Tetrachalcogenafulvalene and its Charge Transfer Complex2018
Author(s)
Walwyn, R. J.; Chan, B.; Usov, P. M.; Solomon, M. B.; Duyker, S. G.; Koo, J. Y.; Kawano, M.; Turner, P.; Kepert, C. J.; D'Alessandro, D. M.
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Journal Title
J. Mater. Chem. C
Volume: 6
Pages: 1092-1104
DOI
Peer Reviewed / Int'l Joint Research
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[Journal Article] Hydrogen-Adduction to Open-Shell Graphene Fragments: Spectroscopy, Thermochemistry and Astrochemistry2017
Author(s)
O'Connor, G. D.; Chan, B.; Sanelli, J. A.; Cergol, K. M.; Dryza, V.; Payne, R. J.; Bieske, E. J.; Radom, L.; Schmidt, T. W.
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Journal Title
Chem. Sci.
Volume: 8
Pages: 1186-1194
DOI
Peer Reviewed / Int'l Joint Research
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[Journal Article] Accelerated Protein Synthesis via One-Pot Ligation-Deselenization Chemistry2017
Author(s)
Mitchell, N. J.; Sayers, J.; Kulkarni, S. S.; Clayton, D.; Goldys, A. M.; Ripoll-Rozada, J.; Pereira, P. J. B.; Chan, B.; Radom, L.; Payne, R. J.
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Journal Title
CHEM
Volume: 2
Pages: 703-715
DOI
Peer Reviewed / Int'l Joint Research
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