| 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 | 78 | 2020 |
| Comparative study of deep generative models on chemical space coverage J Zhang, R Mercado, O Engkvist, H Chen Journal of Chemical Information and Modeling 61 (6), 2572-2581, 2021 | 61 | 2021 |
| 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 | 39 | 2021 |
| 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 | 38 | 2020 |
| Investigation of amorphous calcium carbonate’s formation under high concentration of magnesium: The prenucleation cluster pathway J Zhang, X Zhou, C Dong, Y Sun, J Yu Journal of Crystal Growth 494, 8-16, 2018 | 31 | 2018 |
| 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 | 22 | 2020 |
| Qualitative discussion of prenucleation cluster role in crystallization of calcium carbonate under high concentration of magnesium based on experimental phenomena J Zhang, Y Sun, J Yu Journal of Crystal Growth 478, 77-84, 2017 | 22 | 2017 |
| 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 | 15 | 2020 |
| 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 | 14 | 2021 |
| Mechanism of Magnesium's Influence on Calcium Carbonate Crystallization: Kinetically Controlled Multistep Crystallization J Zhang, C Dong, Y Sun, J Yu Crystal Research and Technology 53 (8), 1800075, 2018 | 13 | 2018 |
| Understanding the Intra‐Molecular 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 | 12 | 2021 |
| 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 |
| Selecting solvents for intensification of thermal dissociation of tri-n-octylamine hydrochloride by calculating infrared spectra from ab initio molecular dynamics C Dong, X Song, J Zhang, H Chen, EJ Meijer, J Yu Chemical Engineering Journal 377, 120120, 2019 | 10 | 2019 |
| Thermodynamics and kinetics analysis of thermal dissociation of tri-n-octylamine hydrochloride in open system: A DFT and TGA study C Dong, X Song, J Zhang, D Liu, EJ Meijer, J Yu Thermochimica Acta 670, 35-43, 2018 | 10 | 2018 |
| Insight into thermal dissociation of tri‐n‐octylamine hydrochloride: The key to realizing CO2 mineralization with waste calcium/magnesium chloride liquids C Dong, X Song, J Zhang, EJ Meijer, H Chen, J Yu Energy Science & Engineering 6 (5), 437-447, 2018 | 3 | 2018 |
