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Jie Zhang
Jie Zhang
Bioland laboratory
在 grmh-gdl.cn 的电子邮件经过验证
标题
引用次数
引用次数
年份
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
602020
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
452021
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
302021
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
272020
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
262018
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
202017
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
172020
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
132020
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
122018
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
102021
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
102018
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
92021
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
82021
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
82019
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
42018
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