Articles with public access mandates - Frank GaoLearn more
Not available anywhere: 11
Insights into the pollutant electron property inducing the transformation of peroxymonosulfate activation mechanisms on manganese dioxide
R Huang, P Gao, J Zhu, Y Zhang, Y Chen, S Huang, G Wang, Z Yu, ...
Applied Catalysis B: Environmental 317, 121753, 2022
Mandates: National Natural Science Foundation of China
Activation of peroxymonosulfate by MnO2 with oxygen vacancies: Degradation of organic compounds by electron transfer nonradical mechanism
Y Deng, P Gao, L Wang, Y Zhang, J Fu, R Huang, S Zhao, G Wang, Y Wei, ...
Journal of Environmental Chemical Engineering 10 (3), 107481, 2022
Mandates: National Natural Science Foundation of China
Accurate predictions of aqueous solubility of drug molecules via the multilevel graph convolutional network (MGCN) and SchNet architectures
P Gao, J Zhang, Y Sun, J Yu
Physical Chemistry Chemical Physics 22 (41), 23766-23772, 2020
Mandates: US National Institutes of Health
Computational evaluation of Li-doped g-C2N monolayer as advanced hydrogen storage media
P Gao, Z Liu, F Zhang
International Journal of Hydrogen Energy 47 (6), 3625-3632, 2022
Mandates: US National Institutes of Health
Computational evaluation of superalkali-decorated graphene nanoribbon as advanced hydrogen storage materials
P Gao, J Li, G Wang
International Journal of Hydrogen Energy 46 (48), 24510-24516, 2021
Mandates: US National Institutes of Health
Toward accurate predictions of atomic properties via quantum mechanics descriptors augmented graph convolutional neural network: application of this novel approach in NMR …
P Gao, J Zhang, Y Sun, J Yu
The Journal of Physical Chemistry Letters 11 (22), 9812-9818, 2020
Mandates: US National Institutes of Health
Cu/Fe dual atoms catalysts derived from Cu-MOF for Zn-air batteries
M Wang, P Gao, D Li, X Wu, M Yang, Z Li, Y Shen, X Hu, Y Liu, Z Chen
Materials Today Energy 28, 101086, 2022
Mandates: National Natural Science Foundation of China
Accurate predictions of drugs aqueous solubility via deep learning tools
P Gao, Z Liu, Y Tan, J Zhang, L Xu, Y Wang, SY Jeong
Journal of Molecular Structure 1249, 131562, 2022
Mandates: US National Institutes of Health
A general QSPR protocol for the prediction of atomic/inter-atomic properties: a fragment based graph convolutional neural network (F-GCN)
P Gao, J Zhang, H Qiu, S Zhao
Physical Chemistry Chemical Physics 23 (23), 13242-13249, 2021
Mandates: US National Institutes of Health
Layered-template synthesis of graphene-like Fe-NC nanosheets for highly efficient oxygen reduction reaction
M Wang, P Gao, J Liu, D Li, M Yang, Y Shen, S Yang, X Hu, Z Liu, Y Liu
Energy & Fuels 35 (24), 20349-20357, 2021
Mandates: National Natural Science Foundation of China
Heat transport properties of novel carbon monolayer (net-Y): a comparative study with graphene
P Gao, X Chen, N Wang, J Li, H Tang, Z Liu, F Zhai
Physical Chemistry Chemical Physics 25 (6), 4915-4922, 2023
Mandates: Chinese Academy of Sciences
Available somewhere: 13
General Protocol for the Accurate Prediction of Molecular 13C/1H NMR Chemical Shifts via Machine Learning Augmented DFT
P Gao, J Zhang, Q Peng, J Zhang, VA Glezakou
Journal of Chemical Information and Modeling 60 (8), 3746-3754, 2020
Mandates: US Department of Energy, National Natural Science Foundation of China
11B NMR Chemical Shift Predictions via Density Functional Theory and Gauge-Including Atomic Orbital Approach: Applications to Structural Elucidations of Boron …
P Gao, X Wang, Z Huang, H Yu
ACS omega 4 (7), 12385-12392, 2019
Mandates: Australian Research Council
Exploration of the dehydrogenation pathways of ammonia diborane and diammoniate of diborane by molecular dynamics simulations using reactive force fields
P Gao, Z Huang, H Yu
The Journal of Physical Chemistry A 124 (9), 1698-1704, 2020
Mandates: Australian Research Council
Regulating Crystal Facets of MnO2 for Enhancing Peroxymonosulfate Activation to Degrade Pollutants: Performance and Mechanism
J Fu, P Gao, L Wang, Y Zhang, Y Deng, R Huang, S Zhao, Z Yu, Y Wei, ...
Catalysts 12 (3), 342, 2022
Mandates: National Natural Science Foundation of China
Towards an Accurate Prediction of Nitrogen Chemical Shifts by Density Functional Theory and Gauge‐Including Atomic Orbital
P Gao, X Wang, H Yu
Advanced Theory and Simulations 2 (2), 1800148, 2019
Mandates: Australian Research Council
Reversible hydrogen storage for NLi4-Decorated honeycomb borophene oxide
XH Chen, JW Li, Q Wu, Y Tan, S Yuan, P Gao, GY Zhu
International Journal of Hydrogen Energy 47 (44), 19168-19174, 2022
Mandates: National Natural Science Foundation of China
Enhanced reversible hydrogen storage performance of Mg-decorated g-C2N: First principles calculations
X Dou, P Gao, G Jiang, J Li, X Tong, Y Tan
Computational Materials Science 220, 112046, 2023
Mandates: US National Institutes of Health
Host heparan sulfate promotes ACE2 super-cluster assembly and enhances SARS-CoV-2-associated syncytium formation
Q Zhang, W Tang, E Stancanelli, E Jung, Z Syed, V Pagadala, L Saidi, ...
Nature communications 14 (1), 5777, 2023
Mandates: US National Science Foundation, US National Institutes of Health
A Fast, Low-Cost and Simple Method for Predicting Atomic/Inter-Atomic Properties by Combining a Low Dimensional Deep Learning Model with a Fragment Based Graph Convolutional …
P Gao, Z Liu, J Zhang, JA Wang, G Henkelman
Crystals 12 (12), 1740, 2022
Mandates: US National Science Foundation, US National Institutes of Health
Publication and funding information is determined automatically by a computer program