Huai Sun

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 11

Top Topics

Machine Learning

Aqueous Solution

Molecular Dynamics Simulations

Metal Organic Framework

Top Venues

Journal of chemical information and modeling

The journal of physical chemistry. A

Journal of computational chemistry

ACS applied materials & interfaces

This page only lists publications with an associated author ORCID identifier.

Publications

Yan Xiang, Yu-Hang Tang, Zheng Gong, Hongyi Liu, Liang Wu, Guang Lin, Huai Sun
Efficient Exploration of Chemical Compound Space Using Active Learning for Prediction of Thermodynamic Properties of Alkane Molecules. Journal of chemical information and modeling (2023)
Evangelia Charvati, Huai Sun
Potential Energy Surfaces Sampled in Cremer-Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules. The journal of physical chemistry. A (2023)
Evangelia Charvati, Huai Sun
Potential Energy Surfaces Sampled in Cremer-Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules. The journal of physical chemistry. A 127 (11) (2023)
Yan Xiang, Yu-Hang Tang, Guang Lin, Huai Sun
A Comparative Study of Marginalized Graph Kernel and Message-Passing Neural Network. Journal of chemical information and modeling 61 (11) (2021)
Yan Xiang, Yu-Hang Tang, Hongyi Liu, Guang Lin, Huai Sun
Predicting Single-Substance Phase Diagrams: A Kernel Approach on Graph Representations of Molecules. The journal of physical chemistry. A 125 (20) (2021)
Yanze Wu, Huai Sun, Liang Wu, Joshua D Deetz
Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data. Journal of computational chemistry 40 (16) (2019)
Zheng Gong, Huai Sun, Bruce E Eichinger
Temperature Transferability of Force Field Parameters for Dispersion Interactions. Journal of chemical theory and computation 14 (7) (2018)
Zheng Gong, Yanze Wu, Liang Wu, Huai Sun
Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning. Journal of chemical information and modeling 58 (12) (2018)
Fenglei Cao, Joshua D Deetz, Huai Sun
Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide. Journal of chemical information and modeling 57 (1) (2017)
Shoushuang Huang, Dui Ma, ZhangJun Hu, Qingquan He, Jiantao Zai, Dayong Chen, Huai Sun, Zhiwen Chen, Qiquan Quinn Qiao, Minghong Wu, Xuefeng Qian
Synergistically Enhanced Electrochemical Performance of Ni3S4-PtX (X = Fe, Ni) Heteronanorods as Heterogeneous Catalysts in Dye-Sensitized Solar Cells. ACS applied materials & interfaces 9 (33) (2017)
Zheng Gong, Huai Sun
A Coarse-Grained Force Field Parameterized for MgCl2 and CaCl2 Aqueous Solutions. Journal of chemical information and modeling 57 (7) (2017)