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Q

Qi Yu

fudan university

30H指数
115论文数
2.7K被引数
收录论文 44
发表时间
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The phosphorus analogues of diazomethane and isomeric diazirine重氮甲烷和异构重氮烷的磷类似物
errNature Communications
IF15.7
err2026-09-23
err0
errOAAI
errJunjie Jiang; Yixin Guo; Yuyang Li; Lina Wang; Ruitao Ma; Qi Yu; Guntram Rauhut; Xiaoqing Zeng
err分享
err收藏
Monomeric Neural Network Potential for General Covalent Molecules: Linear Alkanes as an Example单体神经网络势能用于一般共价分子：以线性烷烃为例
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-27
err0
PREAI
errXinze Li; Ruitao Ma; Chen Qu; Dong H. Zhang; Qi Yu
err分享
err收藏
Chlorosyl Nitrite (OClNO): An Elusive Intermediate in the Photochemistry of Nitryl Chloride亚硝酰氯亚氯酸盐 (OClNO)：亚硝酰氯光化学中难以捉摸的中间体
errJournal of the American Chemical Society
IF15.6
err2026-04-16
err0
PREAI
errJiyang Yu; Yuyang Li; Guorui Zhang; Qi Yu; Lina Wang; Tarek Trabelsi; Joseph S. Francisco; Mingfei Zhou; Xiaoqing Zeng
err分享
err收藏
Under-seawater immersion of vertically-aligned ZnO dual-band UV photodetector for high-fidelity wireless optical communication垂直排列ZnO双波段紫外光电探测器在水下浸没环境下的高保真无线光通信应用
errJournal of Alloys and Compounds
IF6.3
err2025-12-16
err0
PREAI
errShuai Ren; Kun Fu; Yizhou Lv; Ping Rong; Lian Mao; Ping Wang; Weipeng Chen; Qi Yu
err分享
err收藏
Gold-Standard Δ-Machine Learned Transferable Potential for Linear Alkanes金标准Δ-机器学习可转移势能函数用于线性烷烃
errJOURNAL OF PHYSICAL CHEMISTRY LETTERS
IF4.6
err2025-11-01
err0
PREAI
errQu, Chen; Nandi, Apurba; Houston, Paul L.; Yu, Qi; Conte, Riccardo; Bowman, Joel M.
err分享
err收藏
Revisiting the H5O2+ IR Spectrum with VSCF/VCI and the Influence of Mark Johnson’s Experiments in Advancing the Theory of Protonated Water Clusters重新审视H5O2+的IR光谱：使用VSCF/VCI方法及其对质子化水簇理论发展的Mark Johnson实验的影响
errThe Journal of Physical Chemistry A
IF0
err2025-07-24
err0
errOAAI
errRuitao Ma; Chen Qu; Paul L. Houston; Riccardo Conte; Apurba Nandi; Joel M. Bowman; Qi Yu
err分享
err收藏
Theoretical and quantum mechanical deconstruction of vibrational energy transfer pathways modified by collective vibrational strong coupling理论与量子力学对受集体振动强耦合修饰的振动能量转移路径的解构
errNature Communications
IF15.7
err2025-07-22
err0
errOAAI
errQi Yu; Dong H. Zhang; Joel M. Bowman
err分享
err收藏
Hydrogen-Bonded Complexes of Methylnitrene甲基亚硝烯的氢键复合物
errphysical chemistry letters
IF0
err2025-07-03
err0
PREAI
errYanqi Du; Xiaolong Li; Junjie Jiang; Wenbin Fan; Di Mu; Quansong Li; Ruitao Ma; Qi Yu; Xiaoqing Zeng
err分享
err收藏
A perspective marking 20 years of using permutationally invariant polynomials for molecular potentials一种回顾使用置换不变多项式标记分子势能20年历程的视角
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-05-13
err0
PREAI
errBowman, Joel M.; Qu, Chen; Conte, Riccardo; Nandi, Apurba; Houston, Paul L.; Yu, Qi
err分享
err收藏
Quantum Nature of Ubiquitous Vibrational Features Revealed for Ethylene Glycol乙烯醇的普遍振动特征的量子本质得以揭示
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-05-07
err1
errOAAI
errNandi, Apurba; Conte, Riccardo; Pandey, Priyanka; Houston, Paul L.; Qu, Chen; Yu, Qi
err分享
err收藏
Extending atomic decomposition and many-body representation with a chemistry-motivated approach to machine learning potentials用化学驱动的方法扩展原子分解和多体表示，以实现机器学习潜力
errNATURE COMPUTATIONAL SCIENCE
IF18.3
err2025-04-14
err0
PREAI
errYu, Qi; Ma, Ruitao; Qu, Chen; Conte, Riccardo; Nandi, Apurba; Pandey, Priyanka; Houston, Paul L.; Zhang, Dong H.; Bowman, Joel M.
err分享
err收藏
Δ-Machine Learning to Elevate DFT-Based Potentials and a Force Field to the CCSD(T) Level Illustrated for Ethanol
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-10-03
err0
errOAAI
errNandi, Apurba; Pandey, Priyanka; Houston, Paul L.; Qu, Chen; Yu, Qi; Conte, Riccardo; Tkatchenko, Alexandre; Bowman, Joel M.
err分享
err收藏
Fully Quantum Simulation of Polaritonic Vibrational Spectra of Large Cavity-Molecule System
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-05-08
err2
PREAI
errYu, Qi; Bowman, Joel M.
err分享
err收藏
No Headache for PIPs: A PIP Potential for Aspirin Runs Much Faster and with Similar Precision Than Other Machine-Learned Potentials
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-04-09
err6
errOAAI
errHouston, Paul L.; Qu, Chen; Yu, Qi; Pandey, Priyanka; Conte, Riccardo; Nandi, Apurba; Bowman, Joel M.
err分享
err收藏
Formic Acid-Ammonia Heterodimer: A New Δ-Machine Learning CCSD(T)-Level Potential Energy Surface Allows Investigation of the Double Proton Transfer
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-02-21
err3
PREAI
errHouston, Paul L.; Qu, Chen; Yu, Qi; Pandey, Priyanka; Conte, Riccardo; Nandi, Apurba; Bowman, Joel M.; Kukolich, Stephen G.
err分享
err收藏
Machine learning classification can significantly reduce the cost of calculating the Hamiltonian matrix in CI calculations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-08-16
err5
errOAAI
errQu, Chen; Houston, Paul L.; Yu, Qi; Conte, Riccardo; Pandey, Priyanka; Nandi, Apurba; Bowman, Joel M.
err分享
err收藏
Manipulating hydrogen bond dissociation rates and mechanisms in water dimer through vibrational strong coupling
errNATURE COMMUNICATIONS
IF15.7
err2023-06-14
err13
errOAAI
errYu, Qi; Bowman, Joel M.
err分享
err收藏
Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-05-30
err11
errOAAI
errQu, Chen; Yu, Qi; Houston, Paul L.; Conte, Riccardo; Nandi, Apurba; Bowman, Joel M.
err分享
err收藏
Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a ?-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2023-04-20
err13
errOAAI
errNandi, Apurba; Laude, Gabriel; Khire, Subodh S.; Gurav, Nalini D.; Qu, Chen; Conte, Riccardo; Yu, Qi; Li, Shuhang; Houston, Paul L.; Gadre, Shridhar R.; Richardson, Jeremy O.; Evangelista, Francesco A.; Bowman, Joel M.
err分享
err收藏
PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-01-24
err26
errOAAI
errHouston, Paul L. L.; Qu, Chen; Yu, Qi; Conte, Riccardo; Nandi, Apurba; Li, Jeffrey K. K.; Bowman, Joel M. M.
err分享
err收藏

研究方向

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合作学者
合作期刊
J
Joel M. Bowman
H 指数: 89 · 论文数: 728
S
Sharon Hammes‐Schiffer
H 指数: 83 · 论文数: 681
A
Alexandre Tkatchenko
H 指数: 82 · 论文数: 513
A
Andrei Tokmakoff
H 指数: 76 · 论文数: 344
T
Timothy J. Lee
H 指数: 76 · 论文数: 458
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