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Manyi Yang
Manyi Yang
在 smail.nju.edu.cn 的电子邮件经过验证
标题
引用次数
引用次数
年份
Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
M Yang, L Bonati, D Polino, M Parrinello
Catalysis Today 387, 143-149, 2022
1052022
Automatic reaction pathway search via combined molecular dynamics and coordinate driving method
M Yang, J Zou, G Wang, S Li
The Journal of Physical Chemistry A 121 (6), 1351-1361, 2017
742017
Curcumin is a biologically active copper chelator with antitumor activity
W Zhang, C Chen, H Shi, M Yang, Y Liu, P Ji, H Chen, RX Tan, E Li
Phytomedicine 23 (1), 1-8, 2016
662016
Liquid-Liquid Critical Point in Phosphorus
M Yang, T Karmakar, M Parrinello
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.127.080603, 2021
402021
Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process
M Yang, U Raucci, M Parrinello
Nature Catalysis 6 (9), 829-836, 2023
352023
Combined molecular dynamics and coordinate driving method for automatic reaction pathway search of reactions in solution
M Yang, L Yang, G Wang, Y Zhou, D Xie, S Li
Journal of Chemical Theory and Computation 14 (11), 5787-5796, 2018
232018
DPA-2: Towards a universal large atomic model for molecular and material simulation
D Zhang, X Liu, X Zhang, C Zhang, C Cai, H Bi, Y Du, X Qin, J Huang, B Li, ...
arXiv preprint arXiv:2312.15492, 2023
112023
Ammonia decomposition on lithium imide surfaces: a new paradigm in heterogeneous catalysis
M Yang, U Raucci, M Parrinello
62022
How Does Structural Disorder Impact Heterogeneous Catalysts? The Case of Ammonia Decomposition on Non-stoichiometric Lithium Imide
F Mambretti, U Raucci, M Yang, M Parrinello
ACS Catalysis 14 (3), 1252-1256, 2024
52024
Structure and polymerization of liquid sulfur across the λ-transition
M Yang, E Trizio, M Parrinello
Chemical Science 15 (9), 3382-3392, 2024
22024
Mechanistic Insight Into the AuCN Catalyzed Annulation Reaction of Salicylaldehyde and Aryl Acetylene: Cyanide Ion Promoted Umpolung Hydroacylation/Intramolecular Oxa-Michael …
M Yang, G Wang, J Zou, S Li
Frontiers in Chemistry 7, 557, 2019
22019
Unveiling the crystallization mechanism of cadmium selenide via molecular dynamics simulation with machine-learning-based deep potential
L Zhang, M Yang, S Zhang, H Niu
Journal of Materials Science & Technology 185, 23-31, 2024
12024
Ab initio Accuracy Neural Network Potential for Drug-like Molecules
M Yang, D Zhang, X Wang, L Zhang, T Zhu, H Wang
2024
Ab initio investigation of the crystallization mechanism of cadmium selenide
L Zhang, M Yang, S Zhang, H Niu
arXiv preprint arXiv:2305.17874, 2023
2023
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