師資隊伍
郁琦
物理化學
青年研究員，博士生導師
qi_yu@fudan.edu.cn
研究興趣
高精度機器學習勢能力場
線性、非線性振動光譜
反應動力學
光物質相互作用、極化激元化學
多組分電子結構方法
獲獎情況
2018年國家優秀自費留學生獎學金
2021年國家自然科學基金委優秀青年科學基金（海外）
學習工作經歷
2010.9-2014.6中國科學技術大學化學物理系，獲得理學學士學位
2014.9-2019.8美國埃默裏大學沐鸣开户，獲得理學博士學位
2019.9-2022.9美國耶魯大學沐鸣开户，博士後
2023.9-至今沐鸣开户，青年研究員
代表性論文或專著
Q. Yu*, C. Qu*, P.L. Houston*, A. Nandi, P. Pandey, R. Conte, and J.M. Bowman*, A status report on “gold standard” machine-learned potential for water, J. Phys. Chem. Lett. 14, 8077-8087 (2023)
Q. Yu*, and J.M. Bowman. Manipulating hydrogen bond dissociation rates and mechanisms in water dimer through vibrational strong coupling, Nat. Commun. 14, 3527 (2023)
C. Qu#, Q. Yu#*, P.L. Houston, R. Conte, A. Nandi, and J.M. Bowman*, Interfacing q-AQUA with a polarizable force field: the best of both worlds, J. Chem. Theory Comput. 19, 3446-3459 (2023)
J.M. Bowman*, C. Qu, R. Conte*, A. Nandi, P.L. Houston*, and Q. Yu*, Delta-machine learning potential energy surfaces and force fields, J. Chem. Theory Comput. 19, 1-17 (2022) (ACS Editors’ Choice)
Q. Yu*, and S. Hammes-Schiffer*, Multidimensional quantum dynamical simulation of infrared spectra under polaritonic vibrational strong coupling, J. Phys. Chem. Lett. 13, 11253-11261 (2022)
Q. Yu*, C. Qu*, P.L. Houston*, R. Conte*, A. Nandi, and J.M. Bowman*, q-AQUA: a many-body CCSD(T) water potential, including 4-body interactions, demonstrates the quantum nature of water from clusters to the liquid phase, J. Phys. Chem. Lett. 13, 5068-5074 (2022)
B. Dereka, Q. Yu, N.H.C. Lews, W.B. Carpenter, J.M. Bowman, A. Tokmakoff*, Crossover from hydrogen to chemical bonding, Science, 371, 160-164 (2021)
Q. Yu, and S. Hammes-Schiffer*, Nuclear-electronic orbital multistate density function theory, J. Phys. Chem. Lett. 11, 10106-10113 (2020)
Q. Yu, F. Pavosevic and S. Hammes-Schiffer*, Development of nuclear basis sets for multicomponent quantum chemistry methods, J. Chem. Phys. 152, 244123 (2020)
Q. Yu, and J.M. Bowman*, Classical, thermostated ring polymer, and quantum VSCF/VCI calculations of IR spectra of H7O3+ and H9O4+ and comparison with experiment, J. Phys. Chem. A. 123, 1399-1409 (2019)
J.P. Heindel#, Q. Yu#, J.M. Bowman* and S.S. Xantheas*, Benchmark electronic structure calculations for H3O+(H2O)n, clusters and tests of an existing potential energy surface, J. Chem. Theory Comput. 14, 4553-4566 (2018)
Q. Yu, and J.M. Bowman*, High-level quantum calculation of the IR spectra of the Eigen, Zundel, and Ring isomers of H+(H2O)4 find a single match to experiment, J. Am. Chem. Soc. 139, 10984-10987 (2017)
Q. Yu, and J.M. Bowman*, VSCF/VCI vibrational spectroscopy of H7O3+ and H9O4+ using high-level, many-body potential energy surface and dipole moment surfaces, J. Chem. Phys. 146, 121102 (2017) (Editors’ Pick)
Q. Yu, and J.M. Bowman*, How the Zundel potential can be used to predict the proton stretch and bend frequencies of larger protonated water clusters, J. Phys. Chem. Lett. 7, 5259-5265 (2016)
Q. Yu, and J.M. Bowman*, Ab initio potential for H3O+→H+ + H2O: a step to a many-body representation of the hydrated proton, J. Chem. Theory Comput. 12, 5284-5292 (2016)
