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A molecular dynamics study of silicene reinforced cement composite at different humidity: Surface structure, bonding, and mechanical properties Journal article
Construction and Building Materials, 2021,Volume: 291
Authors:  Hou, Dongshuai;  Zhang, Wei;  Chen, Zheng;  Zheng, Qi;  Sun, Guoxing;  Liang, Rui
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C-s-h  Mechanical Performance  Molecular Dynamics  Silicene  Surface Structure  
Ab initiodesign of a new family of 2D materials: transition metal carbon nitrogen compounds (MCNs) Journal article
Journal of Materials Chemistry C, 2021,Volume: 9,Issue: 14,Page: 4748-4756
Authors:  Geng, Jiazhong;  An, Keyu;  Chan, Iat Neng;  Ai, Haoqiang;  Lo, Kin Ho;  Ng, Kar Wei;  Kawazoe, Yoshiyuki;  Pan, Hui
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In situ pepsin-assisted needle assembly of magnetic-graphitic-nanocapsules for enhanced gastric retention and mucus penetration Journal article
Nano Today, 2021,Volume: 36
Authors:  Cai,Xinqi;  Xu,Yiting;  Zhao,Lina;  Xu,Jiamei;  Li,Shengkai;  Wen,Chaoqi;  Xia,Xin;  Dong,Qian;  Hu,Xiaoxiao;  Wang,Xiaofeng;  Chen,Long;  Chen,Zhuo;  Tan,Weihong
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Gastric Retention  Harsh Gastric Environment  Magnetic-graphitic-nanocapsule Needle  Mucus Penetration  Pepsin-assisted Assembly  
Synergistic Interplay between Asymmetric Backbone Conformation, Molecular Aggregation, and Charge-Carrier Dynamics in Fused-Ring Electron Acceptor-Based Bulk Heterojunction Solar Cells Journal article
ACS Applied Materials and Interfaces, 2021,Volume: 13,Issue: 2,Page: 2961-2970
Authors:  Xin Song;  Licheng Hou;  Renjun Guo;  Qi Wei;  Linqiang Yang;  Xinyu Jiang;  Suo Tu;  Ao Zhang;  Zhipeng Kan;  Weihua Tang;  Guichuan Xing;  Peter Müller-Buschbaum
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Asymmetric Conformation  Dipole Moment  Fused-ring Electron Acceptor  Molecular Packing  Organic Solar Cells  
Development of a Highly Water-Soluble Lycopene Cyclodextrin Ternary Formulation by the Integrated Experimental and Modeling Techniques Journal article
AAPS PharmSciTech, 2021,Volume: 22,Issue: 1
Authors:  Ma,Yan;  Zhong,Liuting;  Peng,Zhuo;  Liu,Xinyang;  Ouyang,Defang;  Guan,Shixia
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Bioavailability  Hot-melt Extrusion  Lycopene  Molecular Dynamics Simulation  Ternary Formulation  
An integrated computational methodology with data-driven machine learning, molecular modeling and PBPK modeling to accelerate solid dispersion formulation design Journal article
European Journal of Pharmaceutics and Biopharmaceutics, 2021,Volume: 158,Page: 336-346
Authors:  Gao,Hanlu;  Wang,Wei;  Dong,Jie;  Ye,Zhuyifan;  Ouyang,Defang
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Dissolution Profile  Machine Learning  Molecular Dynamics (Md) Simulations  Pharmacokinetic Modeling  Solid Dispersion  
Functionalization enhancement interfacial bonding strength between graphene sheets and calcium silicate hydrate: Insights from molecular dynamics simulation Journal article
Construction and Building Materials, 2020,Volume: 261
Authors:  Wang, Pan;  Qiao, Gang;  Hou, Dongshuai;  Jin, Zuquan;  Wang, Muhan;  Zhang, Jinrui;  Sun, Guoxing
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Calcium Silicate Hydrate  Functionalized Graphene Sheets  Interfacial Bonding Properties  Molecular Dynamics Simulation  
Ultrafast carrier relaxation dynamics of photoexcited GaAs and GaAs/AlGaAs nanowire array Journal article
Physical Chemistry Chemical Physics, 2020,Volume: 22,Issue: 44,Page: 25819-25826
Authors:  Bowen Zhang;  Zhaogang Nie;  Bo Wang;  Dengkui Wang;  Jilong Tang;  Xiaohua Wang;  Jiahua Zhang;  Guichuan Xing;  Wenchun Zhang;  Zhipeng Wei
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Coupling effects in electromechanical ion transport in graphene nanochannels Journal article
Physical Review E, 2020,Volume: 102,Issue: 3
Authors:  Jin,Yakang;  Ng,Tiniao;  Tao,Ran;  Luo,Shuang;  Su,Yan;  Li,Zhigang
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Water Transport Mechanisms of Poly(acrylic acid), Poly(vinyl alcohol), and Poly(ethylene glycol) in C-S-H Nanochannels: A Molecular Dynamics Study Journal article
Journal of Physical Chemistry B, 2020,Volume: 124,Issue: 28,Page: 6095-6104
Authors:  Yu, Jiao;  Gao, Song;  Hou, Dongshuai;  Wang, Pan;  Sun, Guoxing
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