Advancing Quantum Chemistry for Accurate and Rapid Computation of Broad Range of Chemical Systems

2017 Fiscal Year Final Research Report

• Project/Area Number: 16H07074
• Research Category: Grant-in-Aid for Research Activity Start-up
• Allocation Type: Single-year Grants
• Research Field: Physical chemistry
• Research Institution: Nagasaki University
• Principal Investigator: CHAN Bun 長崎大学, 工学研究科, 助教 (90786162)
• Project Period (FY): 2016-08-26 – 2018-03-31
• Keywords: Computational chemistry / DFT / Physical chemistry / Thermodynamics / Protein degradation / Metal organic framework

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.

Free Research Field

Computational quantum chemistry