Articles with public access mandates - Jie ZhangLearn more
Not available anywhere: 6
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
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
Mandates: National Natural Science Foundation of China
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
Mandates: National Natural Science Foundation of China
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
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
Mandates: National Natural Science Foundation of China
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
Available somewhere: 3
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
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
Mandates: National Natural Science Foundation of China
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
Mandates: National Natural Science Foundation of China
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