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Yongle Li - Publications

Affiliations: 
Shanghai Unviersity 
Area:
chemical physics
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25 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Li Q, Yang M, Song H, Li Y. 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. PMID 37318176 DOI: 10.1063/5.0151401  0.371
2022 Gui X, Fan W, Sun J, Li Y. New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with an Example of OH + CH. Journal of Chemical Theory and Computation. 18: 5203-5212. PMID 35983956 DOI: 10.1021/acs.jctc.2c00522  0.4
2020 Wu Y, Fan W, Gao Z, Tang Z, Lei L, Sun X, Li Y, Cai H, Wu X. New photoluminescence hybrid perovskites with ultrahigh photoluminescence quantum yield and ultrahigh thermostability temperature up to 600 K Nano Energy. 77: 105170. DOI: 10.1016/J.Nanoen.2020.105170  0.32
2019 Liu Q, Zhang L, Li Y, Jiang B. Ring Polymer Molecular Dynamics in Gas-Surface Reactions: Inclusion of Quantum Effects Made Simple. The Journal of Physical Chemistry Letters. PMID 31738557 DOI: 10.1021/Acs.Jpclett.9B02570  0.402
2019 Huang Y, Hu P, Song J, Li Y, Stroppa A. Molecular dynamics simulations of ferroelectricity in di-isopropyl-ammonium halide molecular crystals Chemical Physics Letters. 730: 367-371. DOI: 10.1016/J.Cplett.2019.06.019  0.343
2019 Wang H, Fang J, Yang H, Song J, Li Y. Ring-polymer molecular dynamical benchmarks for X + H2 insertion reactions Chemical Physics Letters. 730: 227-233. DOI: 10.1016/J.Cplett.2019.06.012  0.43
2018 Zhu T, Wu C, Song J, Reimers JR, Li Y. Polarization effect within a protein crystal: A molecular dynamics simulation study Chemical Physics Letters. 706: 303-307. DOI: 10.1016/J.Cplett.2018.06.018  0.308
2017 Thompson KM, Gao Y, Marshall P, Wang H, Zhou L, Li Y, Guo H. Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium. The Journal of Chemical Physics. 147: 134302. PMID 28987091 DOI: 10.1063/1.4991418  0.447
2017 Zuo J, Li Y, Guo H, Xie D. Correction to "Rate Coefficients of the HCl + OH → Cl + H2O Reaction from Ring Polymer Molecular Dynamics". The Journal of Physical Chemistry. A. PMID 28636374 DOI: 10.1021/Acs.Jpca.7B05842  0.621
2016 Zhou Y, Wang S, Li Y, Zhang Y. Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions. Methods in Enzymology. 577: 105-18. PMID 27498636 DOI: 10.1016/Bs.Mie.2016.05.013  0.567
2016 Bai M, Lu D, Li Y, Li J. Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 1(2)A' potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 27407007 DOI: 10.1039/C6Cp03306G  0.366
2016 Zuo J, Li Y, Guo H, Xie D. Rate Coefficients of the HCl + OH → Cl + H2O Reaction From Ring Polymer Molecular Dynamics. The Journal of Physical Chemistry. A. PMID 27149243 DOI: 10.1021/Acs.Jpca.6B03488  0.642
2015 Arseneau DJ, Fleming DG, Li Y, Li J, Suleimanov YV, Guo H. Rate Coefficient for the (4)Heµ + CH4 Reaction at 500 K: Comparison Between Theory and Experiment. The Journal of Physical Chemistry. B. PMID 26484648 DOI: 10.1021/Acs.Jpcb.5B08368  0.518
2014 Li Y, Suleimanov YV, Guo H. Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H2 → HX + H (X = N, O). The Journal of Physical Chemistry Letters. 5: 700-5. PMID 26270840 DOI: 10.1021/Jz500062Q  0.54
2014 Li Y, Suleimanov YV, Green WH, Guo H. 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: 1989-96. PMID 24558961 DOI: 10.1021/Jp501043Z  0.537
2014 Li A, Li Y, Guo H, Lau KC, Xu Y, Xiong B, Chang YC, Ng CY. Communication: the origin of rotational enhancement effect for the reaction of H2O(+) + H2 (D2). The Journal of Chemical Physics. 140: 011102. PMID 24410213 DOI: 10.1063/1.4861002  0.476
2013 Li Y, Suleimanov YV, Yang M, Green WH, Guo H. Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O((3)P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects. The Journal of Physical Chemistry Letters. 4: 48-52. PMID 26291210 DOI: 10.1021/Jz3019513  0.536
2013 Li J, Li Y, Guo H. Communication: covalent nature of X⋯H2O (X = F, Cl, and Br) interactions. The Journal of Chemical Physics. 138: 141102. PMID 24981521 DOI: 10.1063/1.4801872  0.417
2013 Ard SG, Melko JJ, Jiang B, Li Y, Shuman NS, Guo H, Viggiano AA. 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: 144302. PMID 24116614 DOI: 10.1063/1.4824018  0.439
2013 Allen JW, Green WH, Li Y, Guo H, Suleimanov YV. 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: 221103. PMID 23781774 DOI: 10.1063/1.4811329  0.534
2013 Li Y, Suleimanov YV, Li J, Green WH, Guo H. 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: 094307. PMID 23485294 DOI: 10.1063/1.4793394  0.549
2013 Gao J, Roehling JD, Li Y, Guo H, Moulé AJ, Grey JK. 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: 5638-5646. DOI: 10.1039/C3Tc31047G  0.38
2013 Li Y, Suleimanov YV, Yang M, Green WH, Guo H. Ring polymer molecular dynamics calculations of thermal rate constants for the O(3P) + CH4 → OH + CH3 reaction: Contributions of quantum effects Journal of Physical Chemistry Letters. 4: 48-52. DOI: 10.1021/jz3019513  0.445
2012 Jiang B, Han L, Li YL, Zhao XL, Lei Y, Xie DQ, Zhang JZ. Combined theoretical and experimental study on high diastereoselective chirality transfer based on [2.2]paracyclophane derivative chiral reagent. The Journal of Organic Chemistry. 77: 1701-9. PMID 22300161 DOI: 10.1021/jo202186e  0.55
2012 Li Y, Guo H. Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane Theoretical Chemistry Accounts. 132. DOI: 10.1007/S00214-012-1303-Y  0.378
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