Hang Zhang

发表

ReaxFF simulations of hydrothermal treatment of lignite and its impact on chemical structures

Ying-hua Liang, Guang-Yue Li, C. Hou, 2015 .

Structural and Photophysical Properties of a Cd(II) Coordination Polymer Based on Mixed Aromatic Ligands: A Combined Experimental and Theoretical Study

Canhua Zhou, Guang-Yue Li, Hang Zhang, 2017, Journal of Inorganic and Organometallic Polymers and Materials.

Molecular basis for coke strength: Stacking-fault structure of wrinkled carbon layers

Ying-hua Liang, Huan Cheng, R. Guo, 2020 .

TDDFT study on the sensing mechanism of a fluorescent sensor for fluoride anion: Inhibition of the ESPT process.

Ying-hua Liang, Wei-wei Li, Guang-Yue Li, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Theoretical study on phthalocynine-Fe(II)-based fluorescent sensors for cyanide anion

Xiao-ran Sun, Guang-Yue Li, Wen-Liang Li, 2014 .

TDDFT study on the sensing mechanism of a fluorescent sensor based on SiO bond for fluoride anion

Ying-hua Liang, Wei-wei Li, Jieping Wang, 2014 .

Catalytic graphitization of coke carbon by iron: Understanding the evolution of carbon Structure, morphology and lattice fringes

Jianliang Zhang, B. Su, Minmin Sun, 2020 .

Thermal behaviour, kinetics and mechanisms of CO2 interactions with graphene: An atomic scale reactive molecular dynamic study

M. Barati, Shufang Ma, R. Khanna, 2021 .

The Interfacial Behavior Between Coke and Liquid Iron: A Comparative Study on the Influence of Coke Pore, Carbon Structure and Ash

Zi-ming Wang, Jianliang Zhang, S. Ren, 2020 .

Thermal behaviour during initial stages of graphene oxidation: Implications for reaction kinetics and mechanisms

M. Barati, Shufang Ma, R. Khanna, 2021 .

The Dynamic Nature of Graphene Active Sites in the H_2O Gasification process: A ReaxFF and DFT Study

Kejiang Li, Jianliang Zhang, Yushan Bu, 2023, Journal of Molecular Modeling.

ReaxFF Molecular Dynamics Simulation for the Graphitization of Amorphous Carbon: A Parametric Study.

M. Barati, A. Skelton, Jianliang Zhang, 2018, Journal of chemical theory and computation.

To Stimulate, and to Inhibit: A Theoretical Understanding of the Sodium-Catalytic Mechanism of Coke Gasification

Qiang Lu, R. Guo, Jieping Wang, 2022, Chemical Engineering Journal.

Theoretical Insight into the Competitive Effect of Co2 and Additive H2o in Coke Gasification

Ying-hua Liang, Zhang Sun, Jieping Wang, 2023, SSRN Electronic Journal.

Atomic-Scale Understanding about Coke Carbon Structural Evolution by Experimental Characterization and ReaxFF Molecular Dynamics

M. Barati, Jianliang Zhang, S. Ren, 2019, Energy & Fuels.

ReaxFF study on nitrogen-transfer mechanism in the oxidation process of lignite

Ying-hua Liang, Jieping Wang, Guang-Yue Li, 2017 .

A ReaxFF molecular dynamics study on the mechanism of organic sulfur transformation in the hydropyrolysis process of lignite

Ying-hua Liang, Jieping Wang, Guang-Yue Li, 2016 .

Pyrolysis Mechanism of Metal-Ion-Exchanged Lignite: A Combined Reactive Force Field and Density Functional Theory Study

Ying-hua Liang, R. Guo, Quan'an Xie, 2014 .

Theoretical study of the CO formation mechanism in the CO2 gasification of lignite

Ying-hua Liang, Jieping Wang, Guang-Yue Li, 2018 .

Evolution of layer distance and structural arrangement of graphene oxide with various oxygen content and functional types in low temperature: A ReaxFF molecular dynamics simulation

Jianliang Zhang, Kejiang Li, Yushan Bu, 2022, Applied Surface Science.