Peng Gao

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 10

Top Topics

Molecular Dynamics Simulations

Convolutional Neural Network

Highly Efficient

Top Venues

Physical chemistry chemical physics : PCCP

The journal of physical chemistry letters

Nanomaterials (Basel, Switzerland)

Journal of chemical information and modeling

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

Publications

Peng Gao, Xihao Chen, Zonghang Liu, Jiwen Li, Ning Wang
Investigation of the lattice thermal transport properties of Janus XClO (X = Cr, Ir) monolayers by first-principles calculations. Physical chemistry chemical physics : PCCP 26 (13) (2024)
Peng Gao, Xihao Chen, Zonghang Liu, Jiwen Li, Ning Wang
Investigation of the lattice thermal transport properties of Janus XClO (X = Cr, Ir) monolayers by first-principles calculations. Physical chemistry chemical physics : PCCP (2024)
Peng Gao, Xihao Chen, Ning Wang, Jiwen Li, Hua Tang, Zonghang Liu, Fuqiang Zhai
Heat transport properties of novel carbon monolayer (net-Y): a comparative study with graphene. Physical chemistry chemical physics : PCCP (2023)
Peng Gao, Xihao Chen, Ning Wang, Jiwen Li, Hua Tang, Zonghang Liu, Fuqiang Zhai
Heat transport properties of novel carbon monolayer (net-Y): a comparative study with graphene. Physical chemistry chemical physics : PCCP 25 (6) (2023)
Peng Gao, Xihao Chen, Jiwen Li, Yue Wang, Ya Liao, Shichang Liao, Guangyu Zhu, Yuebin Tan, Fuqiang Zhai
Computational Evaluation of Al-Decorated g-CN Nanostructures as High-Performance Hydrogen-Storage Media. Nanomaterials (Basel, Switzerland) 12 (15) (2022)
Peng Gao, Xihao Chen, Jiwen Li, Ning Wang, Hua Tang, Xiang Meng, Zonghang Liu, Donglin Guo, Yuebin Tan, Guangyu Zhu, Fuqiang Zhai
Lower thermal conductivity of body centered cubic carbon (C14): a comparative study with diamond. Physical chemistry chemical physics : PCCP 24 (38) (2022)
Peng Gao, Jie Zhang, Hongbo Qiu, Shuaifei Zhao
A general QSPR protocol for the prediction of atomic/inter-atomic properties: a fragment based graph convolutional neural network (F-GCN). Physical chemistry chemical physics : PCCP 23 (23) (2021)
Xueqing Yu, Junpo Guo, Bo Li, Jincheng Xu, Peng Gao, Kwan San Hui, Kwun Nam Hui, Huaiyu Shao
Sub-Nanometer Pt Clusters on Defective NiFe LDH Nanosheets as Trifunctional Electrocatalysts for Water Splitting and Rechargeable Hybrid Sodium-Air Batteries. ACS applied materials & interfaces 13 (23) (2021)
Peng Gao, Jie Zhang, Yuzhu Sun, Jianguo Yu
Toward Accurate Predictions of Atomic Properties via Quantum Mechanics Descriptors Augmented Graph Convolutional Neural Network: Application of This Novel Approach in NMR Chemical Shifts Predictions. The journal of physical chemistry letters 11 (22) (2020)
Peng Gao, Jun Zhang, Qian Peng, Jie Zhang, Vassiliki-Alexandra Glezakou
General Protocol for the Accurate Prediction of Molecular 13C/1H NMR Chemical Shifts via Machine Learning Augmented DFT. Journal of chemical information and modeling 60 (8) (2020)