In recognition of his outstanding academic contributions to block quantum chemistry and high-precision density functional study, ECNU’s He Xiao, a young scholar with the School of Chemistry and Molecular Engineering, earned the 9th Chinese Chemical Society Tang Ao-Ching Youth Award on Theoretical Chemistry. He is one of the only two recipients of the honor in 2019 out of all scholars in China.
The award ceremony will take place at the annual meeting of the Chinese Chemical Society in 2020.
ECNU researcher He Xiao.
Set up in 2011, the Chinese Chemical Society Tang Ao-Ching Youth Award on Theoretical Chemistry is a nationwide annual event that recognizes scholars under the age of 40 who have made remarkable achievements in the field. There have been a total of 14 recipients of the award in the past nine years.
Centering on such core issues in theoretical chemistry as calculation accuracy and amount, He Xiao has been dedicated to the studies on the development and application of block quantum chemistry methods and high-precision density functional theory, and achieved innovative results.
In his research, He Xiao found that through the development of accurate macromolecular regionalized block quantum chemistry, the introduction of quantum multi-body interaction and environmental polarization effect reduces the quantum total energy calculation of macromolecules to a linear scale, and is highly consistent with the calculation results of the whole system. He then took the lead to apply the block quantum chemistry method to simulation of the infrared and Raman spectroscopy and of the nuclear magnetic resonance spectroscopy (NMR) of biomacromolecules, and developed the AF-based calculation of biological macromolecular NMR spectroscopy based on first-principles.
The AF-NMR software has been widely used by many experimental groups. The block quantum chemistry method proposed by He Xiao makes large-scale parallel computing easier, and the calculation is not limited by the size of the system. Thus, it can be applied to the first-principles calculation of several-hundred-thousand-atom system, which breaks through the limitations of traditional quantum chemistry methods.
He also managed to combine the methods of block quantum chemical method with the molecular dynamics simulation, hence achieving the ab-initio molecular dynamics simulation of the complex macromolecular system at the coupling cluster theory level, to specify the dynamic hydrogen-bonded network and microstructure between molecules in the liquid water and salt solution, and verify for the first time the existence of a mixed state of water molecules in liquid water with ultra-low coordination number and tetrahedral structure. The finding has subverted the traditional concept that liquid water exists in the form of tetrahedral structure of water molecules.
He Xiao also proposed a new high-precision regional density functional revM06-L and MN15-L (ESI top 1% highly cited paper), which can be applied to both chemical and condensed matter physics systems, and the global hybrid functional revM06 and MN15 (ESI top 1% highly cited paper) applicable to accurate calculation of molecular systems in main group elements and transition metals. A finding that has been widely used by many research groups, it ultimately provides a highly efficient and accurate theoretical new tool for quantitatively studying the novel quantum properties of complex macromolecular systems, the quantum mechanism of intermolecular interaction kinetics in aqueous solutions, and the precise prediction of the properties of macromolecules and material systems.
His research chart.
ECNU researcher He Xiao.
He Xiao has had 55 essays published in SCI academic journals, including Proc. Natl. Acad. Sci. USA, Acc. Chem. Res., J. Am. Chem. Soc., Chem. Sci., NPJ Quantum Materials, J. Phys. Chem. Lett., and J. Chem. Theory Computation in which his essays have been cited more than 2,000 times and two of them were selected as ESI top 1% highly cited papers.
The regional functional revM06-L and global hybrid functional revM06, also developed by He Xiao, have been included in the Q-Chem software. The AF-NMR program has also been included in the internationally renowned NMR spectrum calculation software SHIFTS and adopted by Angela Gronenborn and Peter Wright, both fellows of the American Academy of Sciences. The MN15-L and MN15 functional methods, which was co-developed by He Xiao and other researchers, appeared in internationally recognized quantum chemistry software such as Gaussian16, Q-Chem, ADF, Jaguar and PSI4, and were employed by multiple research groups, such as the American Academy of Sciences members Martin Head-Gordon and Sharon Hammes-Schiffer.
This year, He Xiao was conferred financial aid from the National Natural Science Foundation and selected as a Shanghai Young Elite Talent and Putuo District Young Talent.
Editd by Siyuan Zhang Proofread by Joshua Mayfield Reviewed by Wenjun Guo