Advancing Quantum Chemistry for Accurate and Rapid Computation of Broad Range of Chemical Systems
| Project/Area Number |
16H07074
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| Research Category |
Grant-in-Aid for Research Activity Start-up
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Nagasaki University |
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Principal Investigator |
CHAN Bun 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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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Fiscal Year 2017: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2016: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
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| Keywords | Computational chemistry / DFT / Physical chemistry / Thermodynamics / Protein degradation / Metal organic framework / Composite procedure / Chemical mechanism / Biophysical chemistry / Nanomaterials / Catalysis / Quantum chemistry / Wavefunction method / Carbon nanochemistry / 化学物理 / ナノチューブ．フラーレン |
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| Outline of Final Research Achievements |
In this project, we have devised a range of computational quantum chemistry methodologies for the calculation of properties of generic molecular species as well as materials systems. These include highly accurate wavefunction procedures as well as computationally efficient density functional theory (DFT) methods. Specifically, two composite protocols, "WG" and "WGh", and two DFTs, "HSEB" and "reHISS", have been formulated. They represent a complete set of methods suitable for all quantum chemistry investigations.
We have used these methods to tackle chemical problems in biology (e.g., oxidation of DNAs and proteins) and materials systems (e.g., electrical and photochemical properties of metal-organic frameworks).
In total, this project has directly and indirectly lead to about 20 internationally peer-reviewed publications. The results have also been presented in multiple international conferences.
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Report
(3 results)
Research Products
(20 results)
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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
Issue: 5
Pages: 1092-1104
DOI
Related Report
Peer Reviewed / Open Access / Int'l Joint Research
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[Journal Article] Hydrogen-Adduction to Open-Shell Graphene Fragments: Spectroscopy, Thermochemistry and Astrochemistry.2017
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
Issue: 2
Pages: 1186-1194
DOI
Related Report
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
Issue: 5
Pages: 703-715
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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