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1.
Li, Y. L., L. Han, Y. Mei and J. Z. H. Zhang (2009). "Time-dependent density functional theory study of absorption spectra of metallocenes."
Chemical Physics Letters
482
(4–6): 217-222.
2.
Tong, Y., Y. Mei, Y. L. Li, C. G. Ji and J. Z. H. Zhang (2010). "Electrostatic Polarization Makes a Substantial Contribution to the Free Energy of Avidin−Biotin Binding."
Journal of the American Chemical Society
132
(14): 5137-5142.
3.
Duan, L., Y. Mei, Y. Li, Q. Zhang, D. Zhang and J. Z. Zhang (2010). "Simulation of the thermodynamics of folding and unfolding of the Trp-cage mini-protein TC5b using different combinations of force fields and solvation models."
Science China Chemistry
53
(1): 196-201.
4.
Li, Y. L., Y. Mei, D. W. Zhang, D. Q. Xie and J. Z. H. Zhang (2011). "Structure and Dynamics of a Dizinc Metalloprotein: Effect of Charge Transfer and Polarization."
The Journal of Physical Chemistry B
115
(33): 10154-10162.
5.
Li, Y. and H. Guo (2012). "Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane."
Theoretical Chemistry Accounts
132
(1): 1-8.
6.
Jiang, B., L. Han, Y.-L. Li, X.-L. Zhao, Y. Lei, D.-Q. Xie and J. Z. H. Zhang (2012). "Combined Theoretical and Experimental Study on High Diastereoselective Chirality Transfer Based on [2.2]Paracyclophane Derivative Chiral Reagent."
The Journal of Organic Chemistry
77
(4): 1701-1709.
7.
Mei, Y., Y. L. Li, J. Zeng and J. Z. H. Zhang (2012). "Electrostatic polarization is critical for the strong binding in streptavidin-biotin system."
Journal of Computational Chemistry
33
(15): 1374-1382.
8.
Li, Y., Y. V. Suleimanov, M. Yang, W. H. Green and H. Guo (2013). "Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(3P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects."
The Journal of Physical Chemistry Letters
4
(1): 48-52.
9.
Allen, J. W., W. H. Green, Y. Li, H. Guo and Y. V. Suleimanov (2013). "Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O."
The Journal of Chemical Physics
138
(22): 221103.
10.
Ard, S. G., J. J. Melko, B. Jiang, Y. Li, N. S. Shuman, H. Guo and A. A. Viggiano (2013). "Temperature dependences for the reactions of O2− and O− with N and O atoms in a selected-ion flow tube instrument."
The Journal of Chemical Physics
139
(14): 144302.
11.
Gao, J., J. D. Roehling, Y. Li, H. Guo, A. J. Moule and J. K. Grey (2013). "The effect of 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane charge transfer dopants on the conformation and aggregation of poly(3-hexylthiophene)."
Journal of Materials Chemistry C
1
(36): 5638-5646.
12.
Li, J., Y. Li and H. Guo (2013). "Communication: Covalent nature of X
⋯
H2O (X = F, Cl, and Br) interactions."
The Journal of Chemical Physics
138
(14): 141102-144104.
13.
Li, Y., Y. V. Suleimanov, J. Li, W. H. Green and H. Guo (2013). "Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics."
The Journal of Chemical Physics
138
(9): 094307-094315.
14.
Li, A., Y. Li, H. Guo, K.-C. Lau, Y. Xu, B. Xiong, Y.-C. Chang and C. Y. Ng (2014). "Communication: The origin of rotational enhancement effect for the reaction of H2O+ + H2 (D2)."
The Journal of Chemical Physics
140
(1): 011102-011105.
15.
Li, Y., Y. V. Suleimanov, W. H. Green and H. Guo (2014). "Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH4 → HCl + CH3 from Ring Polymer Molecular Dynamics."
The Journal of Physical Chemistry A
118
(11): 1989-1996.
16.
Li, Y., Y. V. Suleimanov and H. Guo (2014). "Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H2 → HX + H (X = N, O)."
The Journal of Physical Chemistry Letters
5
(4): 700-705.
17.
Yin, X., J. Kong, A. De Leon, Y. Li, Z. Ma, E. Wierzbinski, C. Achim and D. H. Waldeck (2014). "Luminescence Quenching by Photoinduced Charge Transfer between Metal Complexes in Peptide Nucleic Acids."
The Journal of Physical Chemistry B
118
(30): 9037-9045.
18.
Song, J., Y. Li, C. Ji and J. Z. H. Zhang (2015). "Functional Loop Dynamics of the Streptavidin-Biotin Complex."
Scientific Reports
5
: 7906.
19.
Arseneau, D. J., D. G. Fleming, Y. Li, J. Li, Y. V. Suleimanov and H. Guo (2016). "Rate Coefficient for the 4Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment."
The Journal of Physical Chemistry B
120
(8): 1641-1648.
20.
Zuo, J., Y. Li, H. Guo and D. Xie (2016). "Rate Coefficients of the HCl + OH → Cl + H2O Reaction from Ring Polymer Molecular Dynamics."
The Journal of Physical Chemistry A
120
(20): 3433-3440.
21.
Zhou, Y., S. Wang, Y. Li and Y. Zhang (2016). Chapter Five - Born–Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions.
Methods in Enzymology
. A. V. Gregory, Academic Press.
Volume 577:
105-118.
22.
Bai, M., D. Lu, Y. Li and J. Li (2016). "Ring-polymer molecular dynamical calculations for the F + HCl [rightward arrow] HF + Cl reaction on the ground 12A[prime or minute] potential energy surface."
Physical Chemistry Chemical Physics
18
(47): 32031-32041.
23.
Zhou, Z., X. Zhou, X. Wang, B. Jiang, Y. Li, J. Chen and J. Xu (2017). "Ultrafast Excited-State Dynamics of Cytosine Aza-Derivative and Analogues."
The Journal of Physical Chemistry A
121
(14): 2780-2789.
24.
Thompson, K. M., Y. Gao, P. Marshall, H. Wang, L. Zhou, Y. Li and H. Guo (2017). "Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium."
The Journal of Chemical Physics
147
(13): 134302.
25.
Hu, S., H. Gao, Y. Qi, Y. Tao, Y. Li, J. R. Reimers, M. Bokdam, C. Franchini, D. Di Sante, A. Stroppa and W. Ren (2017). "Dipole Order in Halide Perovskites: Polarization and Rashba Band Splittings."
The Journal of Physical Chemistry C
121
(41): 23045-23054.
26.
Zhu, T., C. Wu, J. Song, J. R. Reimers and Y. Li (2018). "Polarization effect within a protein crystal: A molecular dynamics simulation study."
Chemical Physics Letters
706
: 303-307.
27.
Li, R.-Q., P. Hu, M. Miao, Y. Li, X.-F. Jiang, Q. Wu, Z. Meng, Z. Hu, Y. Bando and X.-B. Wang (2018). "CoO-modified Co4N as a heterostructured electrocatalyst for highly efficient overall water splitting in neutral media."
Journal of Materials Chemistry A
6
(48): 24767-24772.
28.
Dou, Q., S. Lei, D.-W. Wang, Q. Zhang, D. Xiao, H. Guo, A. Wang, H. Yang, Y. Li, S. Shi and X. Yan (2018). "Safe and high-rate supercapacitors based on an “acetonitrile/water in salt” hybrid electrolyte."
Energy & Environmental Science
11
(11): 3212-3219.
29.
Li, R.-Q., B.-L. Wang, T. Gao, R. Zhang, C. Xu, X. Jiang, J. Zeng, Y. Bando, P. Hu, Y. Li and X.-B. Wang (2019). "Monolithic electrode integrated of ultrathin NiFeP on 3D strutted graphene for bifunctionally efficient overall water splitting."
Nano Energy
58
: 870-876.
30.
Hu, P., S. Hu, Y. Huang, J. R. Reimers, A. M. Rappe, Y. Li, A. Stroppa and W. Ren (2019). "Bioferroelectric Properties of Glycine Crystals."
The Journal of Physical Chemistry Letters
10
(6): 1319-1324.
31.
Huang, Y., P. Hu, J. Song, Y. Li and A. Stroppa (2019). "Molecular dynamics simulations of ferroelectricity in di-isopropyl-ammonium halide molecular crystals."
Chemical Physics Letters
730
: 367-371.
32.
Wang, H., J. Fang, H. Yang, J. Song and Y. Li (2019). "Ring-polymer molecular dynamical benchmarks for X + H2 insertion reactions."
Chemical Physics Letters
730
: 227-233.
33.
Li, Z., J. Chu, D. Meng, Y. Wen, X. Xing, H. Miao, M. Hu, C. Yu, Z. Wei, Y. Yang and Y. Li (2019). "Photocatalytic Chemical CO2 Fixation by Cu-BDC Nanosheet@Macroporous–Mesoporous-TiO2 under Mild Conditions."
ACS Catalysis
9
(9): 8659-8668.
34.
Gu, X.-h., L.-f. Lu, Y. Min, S.-q. Tian, W. Ren, G.-f. Li, L.-y. Yang, Y.-l. Li and D.-d. Li (2019). "Enhanced photovoltaic panel performance by geometry design of cover glass."
Optics and Precision Engineering
27
(4): 756-765.
35.
Liu, Q., L. Zhang, Y. Li and B. Jiang (2019). "Ring Polymer Molecular Dynamics in Gas–Surface Reactions: Inclusion of Quantum Effects Made Simple."
The Journal of Physical Chemistry Letters
10
(23): 7475-7481.
36.
Li, Z., M. He, Y. Wen, X. Zhang, M. Hu, R. Li, J. Liu, J. Chu, Z. Ma, X. Xing, C. Yu, Z. Wei and Y. Li (2020). "Highly Monodisperse Cu–Sn Alloy Nanoplates for Efficient Nitrophenol Reduction Reaction via Promotion Effect of Tin."
Inorganic Chemistry
59
(2): 1522-1531.
37.
Wu, Y., W. Fan, Z. Gao, Z. Tang, L. Lei, X. Sun, Y. Li, H.-L. Cai and X. Wu (2020). "New photoluminescence hybrid perovskites with ultrahigh photoluminescence quantum yield and ultrahigh thermostability temperature up to 600 K."
Nano Energy
77
: 105170.
38.
Fang, J., W. Fan, H. Yang, J. Song and Y. Li (2020). "Rate coefficients and kinetic isotope effects of the Cl + XCl → XCl + Cl (X=H, D, Mu) reactions from ring polymer molecular dynamics."
Chinese Journal of Chemical Physics
34
(4): 453-461.
39.
Yang, H., W. Fan, J. Fang, J. Song and Y. Li (2020). "Rate coefficients of a roaming reaction H + MgH using the ring polymer molecular dynamics."
Chinese Journal of Chemical Physics
34
(2): 149-156.
40.
Zhu, X., W. Fan, W. Ren and Y. Li (2021). "Mechanisms of Molecular Ferroelectrics Made Simple."
The Journal of Physical Chemistry C
125
(22): 12461-12467.
41.
Wang, L., M. Li, Y. Li, B. Wu, H. Chen, R. Wang, T. Xu, H. Guo, W. Li, J. Joyner, X. Shen, M. Le, R. Vajtai, P. M. Ajayan, W. Ren and M. Wu (2021). "Designing a sustainable fluorescent targeting probe for superselective nucleus imaging."
Carbon
180
: 48-55.
42.
Xue, Y., J.-N. Wang, W. Hu, J. Zheng, Y. Li, X. Pan, Y. Mo, Y. Shao, L. Wang and Y. Mei (2021). "Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential."
The Journal of Physical Chemistry A
125
(50): 10677-10685.
43.
Li, Y., W. Fan, X. Li, W. Ren and Y. Li (2021). "Nucleation Mechanism of Iron in an External Magnetic Field."
Chinese Journal of Chemical Physics
34
(6): 843.
44.
刘禹
,
李永乐
and
任伟
(2021). "
通过波函数单元探索化学键
: DVMS
方法
."
上海大学学报
(
自然科学版
)
27
(5): 815-832.
45.
李永乐
,
范
.,
任伟
(2022). "
基于实时路径积分的双分子化学反应动力学计算方法
."
上海大学学报
(
自然科学版
)
28
(5): 896-907.
46.
Li, Z., M. Hu, J. Liu, W. Wang, Y. Li, W. Fan, Y. Gong, J. Yao, P. Wang, M. He and Y. Li (2022). "Mesoporous silica stabilized MOF nanoreactor for highly selective semi-hydrogenation of phenylacetylene via synergistic effect of Pd and Ru single site."
Nano Research
15
(3): 1983-1992.
47.
Gui, X., W. Fan, J. Sun and Y. Li (2022). "New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with an Example of OH + CH4."
Journal of Chemical Theory and Computation
18
(9): 5203-5212.
48.
Ruining, W., X. Feng, G. Xiongfei and L. Yongle (2022). "Molecular dynamics simulation of several typical molecular ferroelectrics based on PCC charge model."
Chinese Journal of Chemical Physics
.
49.
Li, Y., F. Xu, L. Hou, L. Sun, H. Su, X. Li and W. Ren (2023). "Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion."
Chemical Physics Letters
826
: 140646.
50.
Li, Q., M. Yang, H. Song and Y. Li (2023). "Reaction dynamics for the Cl(2P) + XCl → XCl + Cl(2P) (X = H, D, Mu) reaction on a high-fidelity ground state potential energy surface."
The Journal of Chemical Physics
158
(23): 234301.
51.
Li, C., Y. Li and B. Jiang (2023). "First-principles surface reaction rates by ring polymer molecular dynamics and neural network potential: role of anharmonicity and lattice motion."
Chemical Science
14
(19): 5087-5098.
软件著作权：
1.
化学反应动力学反应路径搜索程序；
2.
化学反应动力学过渡态搜索程序；
3.
化学反应动力学
RPMDrate
后处理软件；
4.
极化晶体电荷
PCC
计算程序。
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