Year |
Citation |
Score |
2023 |
Chen J, Wang F, Xu X. A global 2A″ state potential energy surface for the Al (2P) + O2 (Σg-3) → AlO (2Σ+) + O (3P) reaction based on the doubly hybrid functional XYG3. The Journal of Chemical Physics. 159. PMID 38078525 DOI: 10.1063/5.0176798 |
0.32 |
|
2023 |
Xu X, Chen J, Liu S, Zhang DH. Differential Cross Sections for the H + HS → H + SH Reaction: A Full-Dimensional State-to-State Quantum Dynamics Study. The Journal of Physical Chemistry. A. PMID 37921345 DOI: 10.1021/acs.jpca.3c05844 |
0.461 |
|
2023 |
Liu S, Chen J, Zhang X, Zhang DH. Feshbach resonances in the F + CHD → HF + CD reaction. Chemical Science. 14: 7973-7979. PMID 37502322 DOI: 10.1039/d3sc02629a |
0.412 |
|
2022 |
Xu X, Chen J, Lu X, Fang W, Liu S, Zhang DH. Strong non-Arrhenius behavior at low temperatures in the OH + HCl → HO + Cl reaction due to resonance induced quantum tunneling. Chemical Science. 13: 7955-7961. PMID 35865883 DOI: 10.1039/d2sc01958b |
0.541 |
|
2021 |
Lu D, Chen J, Guo H, Li J. Vibrational energy pooling collisions between asymmetric stretching excited CO: a quasi-classical trajectory study on an accurate full-dimensional potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 34671798 DOI: 10.1039/d1cp03687d |
0.498 |
|
2021 |
Wang Y, Li Y, Chen J, Zhang IY, Xu X. Doubly Hybrid Functionals Close to Chemical Accuracy for Both Finite and Extended Systems: Implementation and Test of XYG3 and XYGJ-OS. Jacs Au. 1: 543-549. PMID 34467317 DOI: 10.1021/jacsau.1c00011 |
0.683 |
|
2021 |
Shang C, Chen J, Xu X, Liu S, Li L, Duo L, Zhang DH. Quantum Wave Packet Study of the H + Br → HBr + Br Reaction on a New Ab Initio Potential Energy Surface. The Journal of Physical Chemistry. A. PMID 34383502 DOI: 10.1021/acs.jpca.1c05867 |
0.597 |
|
2021 |
Liu S, Zhang X, Chen J, Zhang DH. Feshbach Resonances in the Vibrationally Excited F + HOD(/ = 1) Reaction Due to Chemical Bond Softening. The Journal of Physical Chemistry Letters. 6090-6094. PMID 34170706 DOI: 10.1021/acs.jpclett.1c01586 |
0.47 |
|
2021 |
Zhang X, Chen J, Xu X, Liu S, Zhang DH. A neural network potential energy surface for the F + HO ↔ HF + OH reaction and quantum dynamics study of the isotopic effect. Physical Chemistry Chemical Physics : Pccp. 23: 8809-8816. PMID 33876040 DOI: 10.1039/d1cp00641j |
0.57 |
|
2021 |
Nandi A, Zhang P, Chen J, Guo H, Bowman JM. Quasiclassical simulations based on cluster models reveal vibration-facilitated roaming in the isomerization of CO adsorbed on NaCl. Nature Chemistry. PMID 33462381 DOI: 10.1038/s41557-020-00612-y |
0.502 |
|
2020 |
Huang J, Chen J, Liu S, Zhang DH. Time-Dependent Wave Packet Dynamics Calculations of Cross Sections for Ultracold Four-Atom Reactions. The Journal of Physical Chemistry Letters. 8560-8564. PMID 32972141 DOI: 10.1021/acs.jpclett.0c02606 |
0.448 |
|
2020 |
Chen J, Li J, Bowman JM, Guo H. Energy transfer between vibrationally excited carbon monoxide based on a highly accurate six-dimensional potential energy surface. The Journal of Chemical Physics. 153: 054310. PMID 32770901 DOI: 10.1063/5.0015101 |
0.5 |
|
2020 |
Chen Z, Chen J, Chen R, Xie T, Wang X, Liu S, Wu G, Dai D, Yang X, Zhang DH. Reactivity oscillation in the heavy-light-heavy Cl + CH reaction. Proceedings of the National Academy of Sciences of the United States of America. PMID 32277024 DOI: 10.1073/Pnas.1917618117 |
0.497 |
|
2020 |
Zhang X, Li L, Chen J, Liu S, Zhang DH. Feshbach resonances in the F + HO → HF + OH reaction. Nature Communications. 11: 223. PMID 31932595 DOI: 10.1038/S41467-019-14097-Y |
0.551 |
|
2019 |
Yang T, Huang L, Xiao C, Chen J, Wang T, Dai D, Lique F, Alexander MH, Sun Z, Zhang DH, Yang X, Neumark DM. Enhanced reactivity of fluorine with para-hydrogen in cold interstellar clouds by resonance-induced quantum tunnelling. Nature Chemistry. PMID 31235895 DOI: 10.1038/S41557-019-0280-3 |
0.494 |
|
2019 |
Meng Q, Chen J. Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH + CO system at low temperature. The Journal of Chemical Physics. 150: 044307. PMID 30709288 DOI: 10.1063/1.5065657 |
0.325 |
|
2019 |
Fu B, Chen J, Liu T, Shao K, Zhang DH. Highly Accurately Fitted Potential Energy Surfaces for Polyatomic Reactive Systems Acta Physico-Chimica Sinica. 35: 145-157. DOI: 10.3866/Pku.Whxb201803281 |
0.383 |
|
2018 |
Xu X, Chen J, Liu S, Zhang DH. An ab initio-based global potential energy surface for the SH system and full-dimensional state-to-state quantum dynamics study for the H + HS → H S + H reaction. Journal of Computational Chemistry. PMID 30593713 DOI: 10.1002/Jcc.25746 |
0.586 |
|
2018 |
Sun P, Zhang Z, Chen J, Liu S, Zhang DH. Well converged quantum rate constants for the H + OH → HO + H reaction via transition state wave packet. The Journal of Chemical Physics. 149: 064303. PMID 30111127 DOI: 10.1063/1.5046890 |
0.492 |
|
2018 |
Liu T, Chen J, Zhang Z, Shen X, Fu B, Zhang DH. Water dissociating on rigid Ni(100): A quantum dynamics study on a full-dimensional potential energy surface. The Journal of Chemical Physics. 148: 144705. PMID 29655332 DOI: 10.1063/1.5023069 |
0.513 |
|
2018 |
Li F, Dong C, Chen J, Liu J, Wang F, Xu X. The harpooning mechanism as evidenced in the oxidation reaction of the Al atom. Chemical Science. 9: 488-494. PMID 29619204 DOI: 10.1039/C7Sc03314A |
0.466 |
|
2018 |
Chen J, Xu X, Liu S, Zhang DH. A neural network potential energy surface for the F + CHreaction including multiple channels based on coupled cluster theory. Physical Chemistry Chemical Physics : Pccp. PMID 29564426 DOI: 10.1039/C7Cp08365C |
0.548 |
|
2018 |
Zhao Z, Chen J, Zhang Z, Zhang DH, Wang XG, Carrington T, Gatti F. Computing energy levels of CH, CHD, CHD, and CHF with a direct product basis and coordinates based on the methyl subsystem. The Journal of Chemical Physics. 148: 074113. PMID 29471646 DOI: 10.1063/1.5019323 |
0.485 |
|
2018 |
Sun P, Chen J, Liu S, Zhang DH. Accurate integral cross sections for the H + CO2 → OH + CO reaction Chemical Physics Letters. 706: 675-679. DOI: 10.1016/J.Cplett.2018.07.025 |
0.534 |
|
2017 |
Zhou X, Nattino F, Zhang Y, Chen J, Kroes GJ, Guo H, Jiang B. Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 29115358 DOI: 10.1039/C7Cp05993K |
0.521 |
|
2017 |
Chen J, Su NQ, Xu X, Zhang DH. Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional. Journal of Computational Chemistry. PMID 28786211 DOI: 10.1002/Jcc.24886 |
0.747 |
|
2017 |
Meng Q, Chen J. Ring-polymer molecular dynamics studies on the rate coefficient of the abstraction channel of hydrogen plus ethane, propane, and dimethyl ether. The Journal of Chemical Physics. 146: 024108. PMID 28088140 DOI: 10.1063/1.4973831 |
0.409 |
|
2017 |
Sun P, Chen J, Liu S, Zhang DH. A full-dimensional time-dependent wave packet study of the H + CO2→ OH + CO reaction Chemical Physics Letters. 683: 352-356. DOI: 10.1016/J.Cplett.2017.02.083 |
0.497 |
|
2016 |
Shao K, Chen J, Zhao Z, Zhang DH. Communication: Fitting potential energy surfaces with fundamental invariant neural network. The Journal of Chemical Physics. 145: 071101. PMID 27544080 DOI: 10.1063/1.4961454 |
0.499 |
|
2016 |
Liu T, Zhang Z, Chen J, Fu B, Zhang DH. Mode specificity of the dissociative chemisorption of HOD on rigid Cu(111): an approximate full-dimensional quantum dynamics study. Physical Chemistry Chemical Physics : Pccp. PMID 27524633 DOI: 10.1039/C6Cp04690H |
0.469 |
|
2016 |
Meng Q, Chen J, Zhang DH. Ring polymer molecular dynamics fast computation of rate coefficients on accurate potential energy surfaces in local configuration space: Application to the abstraction of hydrogen from methane. The Journal of Chemical Physics. 144: 154312. PMID 27389225 DOI: 10.1063/1.4947097 |
0.486 |
|
2016 |
Zhao Z, Chen J, Zhang Z, Zhang DH, Lauvergnat D, Gatti F. Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane. The Journal of Chemical Physics. 144: 204302. PMID 27250301 DOI: 10.1063/1.4950028 |
0.469 |
|
2016 |
Chen L, Shao K, Chen J, Yang M, Zhang DH. Full-dimensional quantum dynamics study of the H2 + C2H → H + C2H2 reaction on an ab initio potential energy surface. The Journal of Chemical Physics. 144: 194309. PMID 27208951 DOI: 10.1063/1.4948996 |
0.506 |
|
2016 |
Su N, 复旦大学化学系,分子催化与功能材料上海市重点实验室,物质计算科学教育部重点实验室,上海 Chen J, Xu X, Zhang D, 中国科学院大连化学物理研究所,分子反应动力学国家重点实验室,理论与计算化学研究中心,辽宁大连 Acta Physico-Chimica Sinica. 32: 119-130. DOI: 10.3866/Pku.Whxb201512011 |
0.44 |
|
2016 |
Shen X, Chen J, Sun YM, Liang T. Hydrogen diffusion on Fe surface and into subsurface from first principles Surface Science. 654: 48-55. DOI: 10.1016/J.Susc.2016.08.005 |
0.346 |
|
2015 |
Yu D, Chen J, Cong S, Sun Z. The Journal of Physical Chemistry. A. PMID 26550683 DOI: 10.1021/Acs.Jpca.5B06153 |
0.442 |
|
2015 |
Zhang Z, Chen J, Yang M, Zhang DH. Time-Dependent Wave Packet Study of the H2 + CH3 → H + CH4 Reaction. The Journal of Physical Chemistry. A. PMID 26495964 DOI: 10.1021/Acs.Jpca.5B07937 |
0.489 |
|
2015 |
Shen X, Chen J, Zhang Z, Shao K, Zhang DH. Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method. The Journal of Chemical Physics. 143: 144701. PMID 26472389 DOI: 10.1063/1.4932226 |
0.501 |
|
2015 |
Meng Q, Chen J, Zhang DH. Communication: Rate coefficients of the H + CH4 → H2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface. The Journal of Chemical Physics. 143: 101102. PMID 26373990 DOI: 10.1063/1.4930860 |
0.531 |
|
2015 |
Li J, Chen J, Zhao Z, Xie D, Zhang DH, Guo H. A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system. The Journal of Chemical Physics. 142: 204302. PMID 26026442 DOI: 10.1063/1.4921412 |
0.603 |
|
2015 |
Su NQ, Chen J, Sun Z, Zhang DH, Xu X. H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: validation of the density functionals. The Journal of Chemical Physics. 142: 084107. PMID 25725712 DOI: 10.1063/1.4913196 |
0.739 |
|
2015 |
Chen J, Sun Z, Zhang DH. An accurate potential energy surface for the F + H2 → HF + H reaction by the coupled-cluster method. The Journal of Chemical Physics. 142: 024303. PMID 25591349 DOI: 10.1063/1.4904546 |
0.549 |
|
2015 |
Yang T, Chen J, Huang L, Wang T, Xiao C, Sun Z, Dai D, Yang X, Zhang DH. Reaction dynamics. Extremely short-lived reaction resonances in Cl + HD (v = 1) → DCl + H due to chemical bond softening. Science (New York, N.Y.). 347: 60-3. PMID 25554783 DOI: 10.1126/Science.1260527 |
0.518 |
|
2014 |
Li J, Chen J, Zhang DH, Guo H. Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface. The Journal of Chemical Physics. 140: 044327. PMID 25669543 DOI: 10.1063/1.4863138 |
0.599 |
|
2014 |
Zhang Z, Chen J, Liu S, Zhang DH. Accuracy of the centrifugal sudden approximation in the H + CHD₃ → H₂ + CD₃ reaction. The Journal of Chemical Physics. 140: 224304. PMID 24929385 DOI: 10.1063/1.4881517 |
0.521 |
|
2014 |
Xu X, Chen J, Zhang DH. Global Potential Energy Surface for the H+CH4↔H2+CH3 Reaction using Neural Networks Chinese Journal of Chemical Physics. 27: 373-379. DOI: 10.1063/1674-0068/27/04/373-379 |
0.536 |
|
2014 |
Liu S, Chen J, Fu B, Zhang DH. State-to-state quantum versus classical dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0): checking the validity of the quasi-classical trajectory method Theoretical Chemistry Accounts. 133. DOI: 10.1007/S00214-014-1558-6 |
0.527 |
|
2013 |
Wang T, Chen J, Yang T, Xiao C, Sun Z, Huang L, Dai D, Yang X, Zhang DH. Dynamical resonances accessible only by reagent vibrational excitation in the F + HD->HF + D reaction. Science (New York, N.Y.). 342: 1499-502. PMID 24357315 DOI: 10.1126/Science.1246546 |
0.503 |
|
2013 |
Chen J, Xu X, Xu X, Zhang DH. Communication: an accurate global potential energy surface for the OH + CO → H + CO2 reaction using neural networks. The Journal of Chemical Physics. 138: 221104. PMID 23781775 DOI: 10.1063/1.4811109 |
0.574 |
|
2013 |
Chen J, Xu X, Xu X, Zhang DH. A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks. The Journal of Chemical Physics. 138: 154301. PMID 23614417 DOI: 10.1063/1.4801658 |
0.582 |
|
2013 |
Liu S, Chen J, Zhang Z, Zhang DH. Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH4 → H2 + CH3 reaction (J = 0). The Journal of Chemical Physics. 138: 011101. PMID 23298021 DOI: 10.1063/1.4774116 |
0.497 |
|
2012 |
Liu S, Xiao C, Wang T, Chen J, Yang T, Xu X, Zhang DH, Yang X. The dynamics of the D2 + OH --> HOD + D reaction: a combined theoretical and experimental study. Faraday Discussions. 157: 101-11; discussion 1. PMID 23230766 DOI: 10.1039/C2Fd20018J |
0.532 |
|
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