Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation von Zeng, Jinzhe, Cao, Liqun, Xu, Mingyuan, Zhu, Tong, Zhang, John Z. H.

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DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models von Zhang, Yuzhi, Wang, Haidi, Chen, Weijie, Zeng, Jinzhe, Zhang, Linfeng, Wang, Han, E, Weinan

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Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states von Giese, Timothy J., York, Darrin M.

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DeePMD-kit v2: A software package for deep potential models von Zeng, Jinzhe, Zhang, Duo, Lu, Denghui, Mo, Pinghui, Li, Zeyu, Chen, Yixiao, Rynik, Marián, Huang, Li’ang, Li, Ziyao, Shi, Shaochen, Wang, Yingze, Ye, Haotian, Tuo, Ping, Yang, Jiabin, Ding, Ye, Li, Yifan, Tisi, Davide, Zeng, Qiyu, Bao, Han, Xia, Yu, Huang, Jiameng, Muraoka, Koki, Wang, Yibo, Chang, Junhan, Yuan, Fengbo, Bore, Sigbjørn Løland, Cai, Chun, Lin, Yinnian, Wang, Bo, Xu, Jiayan, Zhu, Jia-Xin, Luo, Chenxing, Zhang, Yuzhi, Goodall, Rhys E. A., Liang, Wenshuo, Singh, Anurag Kumar, Yao, Sikai, Zhang, Jingchao, Wentzcovitch, Renata, Han, Jiequn, Liu, Jie, Jia, Weile, York, Darrin M., E, Weinan, Car, Roberto, Zhang, Linfeng, Wang, Han

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ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations von Zeng, Jinzhe, Cao, Liqun, Chin, Chih-Hao, Ren, Haisheng, Zhang, John Z. H, Zhu, Tong

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Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials von Tao, Yujun, Giese, Timothy J., Ekesan, Şölen, Zeng, Jinzhe, Aradi, Bálint, Hourahine, Ben, Aktulga, Hasan Metin, Götz, Andreas W., Merz, Kenneth M., York, Darrin M.

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Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion von Cao, Liqun, Zeng, Jinzhe, Xu, Mingyuan, Chin, Chih-Hao, Zhu, Tong, Zhang, John Z. H.

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DPA-2: a large atomic model as a multi-task learner von Zhang, Duo, Liu, Xinzijian, Zhang, Xiangyu, Zhang, Chengqian, Cai, Chun, Bi, Hangrui, Du, Yiming, Qin, Xuejian, Peng, Anyang, Huang, Jiameng, Li, Bowen, Shan, Yifan, Zeng, Jinzhe, Zhang, Yuzhi, Liu, Siyuan, Li, Yifan, Chang, Junhan, Wang, Xinyan, Zhou, Shuo, Liu, Jianchuan, Luo, Xiaoshan, Wang, Zhenyu, Jiang, Wanrun, Wu, Jing, Yang, Yudi, Yang, Jiyuan, Yang, Manyi, Gong, Fu-Qiang, Zhang, Linshuang, Shi, Mengchao, Dai, Fu-Zhi, York, Darrin M., Liu, Shi, Zhu, Tong, Zhong, Zhicheng, Lv, Jian, Cheng, Jun, Jia, Weile, Chen, Mohan, Ke, Guolin, E, Weinan, Zhang, Linfeng, Wang, Han

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Exploring the Chemical Space of Linear Alkane Pyrolysis via Deep Potential GENerator von Zeng, Jinzhe, Zhang, Linfeng, Wang, Han, Zhu, Tong

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Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution von Zeng, Jinzhe, Giese, Timothy J, Ekesan, Şölen, York, Darrin M

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Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT von Cao, Liqun, Zeng, Jinzhe, Wang, Bo, Zhu, Tong, Zhang, John Z H

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QDπ: A Quantum Deep Potential Interaction Model for Drug Discovery von Zeng, Jinzhe, Tao, Yujun, Giese, Timothy J, York, Darrin M

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Multireference Generalization of the Weighted Thermodynamic Perturbation Method von Giese, Timothy J., Zeng, Jinzhe, York, Darrin M.

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Combined QM/MM, Machine Learning Path Integral Approach to Compute Free Energy Profiles and Kinetic Isotope Effects in RNA Cleavage Reactions von Giese, Timothy J., Zeng, Jinzhe, Ekesan, Şölen, York, Darrin M.

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Exploring the Chemical Space of Linear Alkane Pyrolysis via Deep Potential GENerator von Zeng, Jinzhe, Zhang, Linfeng, Wang, Han, Zhu, Tong

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neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT von Cao, Liqun, Zeng, Jinzhe, Wang, Bo, Zhu, Tong, Zhang, John Z. H

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Software Infrastructure for Next-Generation QM/MM−ΔMLP Force Fields von Giese, Timothy J., Zeng, Jinzhe, Lerew, Lauren, McCarthy, Erika, Tao, Yujun, Ekesan, Şölen, York, Darrin M.

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Understanding the selectivity of inhibitors toward PI4KIIIα and PI4KIIIβ based molecular modeling von Tian, Shuaizhen, Zeng, Jinzhe, Liu, Xiao, Chen, Jianzhong, Zhang, John Z. H, Zhu, Tong

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DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models von Zhang, Yuzhi, Wang, Haidi, Chen, Weijie, Zeng, Jinzhe, Zhang, Linfeng, Wang, Han, E, Weinan

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Dataset for methane combustion von Zeng, Jinzhe, Zhu, Tong

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