| Type-II CdS/PtSSe heterostructures used as highly efficient water-splitting photocatalysts G Wang, W Tang, W Xie, Q Tang, Y Wang, H Guo, P Gao, S Dang, ... Applied Surface Science 589, 152931, 2022 | 68 | 2022 |
| 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 | 63 | 2020 |
| 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 | 37 | 2022 |
| 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 | 36 | 2022 |
| Computational exploration of magnesium-decorated carbon nitride (g-C3N4) monolayer as advanced energy storage materials P Gao, J Li, J Zhang, G Wang International Journal of Hydrogen Energy 46 (42), 21739-21747, 2021 | 32 | 2021 |
| Sub-nanometer Pt clusters on defective NiFe LDH nanosheets as trifunctional electrocatalysts for water splitting and rechargeable hybrid sodium–air batteries X Yu, J Guo, B Li, J Xu, P Gao, KS Hui, KN Hui, H Shao ACS Applied Materials & Interfaces 13 (23), 26891-26903, 2021 | 30 | 2021 |
| Two-dimensional CdO/PtSSe heterojunctions used for Z-scheme photocatalytic water-splitting G Wang, W Tang, C Xu, J He, Q Zeng, W Xie, P Gao, J Chang Applied Surface Science 599, 153960, 2022 | 29 | 2022 |
| 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 | 28 | 2020 |
| 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 | 27 | 2022 |
| 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 | 24 | 2021 |
| 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 | 24 | 2019 |
| 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 | 22 | 2020 |
| Computational evaluation of Mg-decorated g-CN as clean energy gas storage media X Chen, J Li, X Dou, P Gao International Journal of Hydrogen Energy 46 (71), 35130-35136, 2021 | 20 | 2021 |
| Synthetic and structural studies on new diiron azadithiolate (ADT)-type model compounds for active site of [FeFe] hydrogenases LC Song, ZJ Xie, XF Liu, JB Ming, JH Ge, XG Zhang, TY Yan, P Gao Dalton Transactions 40 (4), 837-846, 2011 | 18 | 2011 |
| 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 | 17 | 2022 |
| 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 | 17 | 2020 |
| Towards an Accurate Prediction of Nitrogen Chemical Shifts by Density Functional Theory and GaugeIncluding Atomic Orbital P Gao, X Wang, H Yu Advanced Theory and Simulations 2 (2), 1800148, 2019 | 16 | 2019 |
| Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH4B3H8) by Molecular Dynamics Simulations with the Reactive Force Field … P Gao, J Zhang Advanced Theory and Simulations 3 (10), 2000139, 2020 | 13 | 2020 |
| A systematic benchmarking of 31P and 19F NMR chemical shift predictions using different DFT/GIAO methods and applying linear regression to improve the … P Gao, J Zhang, H Chen International journal of quantum chemistry 121 (5), e26482, 2021 | 11 | 2021 |
| Understanding the IntraMolecular Proton Transfer of Octahydrotriborate and Exploring the Dehydrogenation Pathways of NH4B3H8 by DFT Calculations P Gao, J Zhang Advanced Theory and Simulations 4 (3), 2000287, 2021 | 10 | 2021 |
Jie ZhangBioland laboratory在 grmh-gdl.cn 的电子邮件经过验证
