2018 (Jan- Aug)

[1] First-principles calculations of water adsorption on perfect and defect WO3(0 0 1)

      Le Zhang, Bo Wen, Ya-Nan Zhua, Ziwei Chai, Xueguang Chen,, Mingyang Chen; COMPUTATIONAL MATERIALS SCIENCE 150 (2018)

[2] Central Doping of a Foreign Atom into the Silver Cluster for Catalytic Conversion of CO2 toward C C Bond Formation

      Yuanyuan Liu, Xiaoqi Chai, Xiao Cai, Mingyang Chen, Rongchao Jin, Weiping Ding, and Yan Zhu; ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 57 (2018)

[3] Theoretical studies on the oxidation states and electronic structures of actinide-borides: AnB12 (An = Th–Cm) clusters

      Shu-Xian Hu,  Mingyang Chen and Bingyun Ao; PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2018

[4] Strain induced electronic structure variation in methyl-ammonium lead iodide perovskite

      Le Zhang, Wei Geng, Chuan-jia Tong, Xueguang Chen, Tengfei Cao & Mingyang Chen; SCIENTIFIC REPORTS 8 (2018)


[1] Multiscale Study of Plasmonic Scattering and Light Trapping Effect in Silicon Nanowire Array Solar Cells

      Lingyi Meng,Yu Zhang and ChiYung Yam*; THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS; 8 (2017)

[2] Rational design and first-principles studies of phenothiazine-based dyes for dye-sensitised solar cells

      Saranya Govindarajan, Shiwu Gao, Wei Cai & ChiYung Yam*; MOLECULAR PHYSICS; 115 (2017)

[3] A mixed Legendre-Galerkin spectral method for the buckling problem of simply supported Kirchhoff plates

      Junying Cao, Ziqiang Wang, Waixiang Cao and Lizhen Chen*; BOUNDARY VALUE PROBLEMS; 1 (2017)

[4] Periodic continuum solvation model integrated with first-principles calculations for solid surfaces

      Wenjin Yina, Matthias Krack, Xibo Li, Lizhen Chen, Limin Liu; PROGRESS IN NATURAL SCIENCE: MATERIALS INTERNATIONAL; 27 (2017)

[5] Enhanced Photovoltaic Properties Induced by Ferroelectric Domain Structures in Organometallic Halide Perovskites

      Fuzhen Bi, Stanislav Markov, Rulin Wang,YanHo Kwok,Weijun Zhou, Limin Liu, Xiao Zheng, GuanHua Chen, and ChiYung Yam*; JOURNAL OF PHYSICAL  CHEMISTRY C; 121 (2017)

[6] Modeling the formation of TiO2 ultra-small nanoparticles

      Mingyang Chen*  and David A. Dixon; NANOSCALE; 9 (2017)

[7] Exploring Promising Catalysts for Chemical Hydrogen Storage in Ammonia Borane: A Density Functional Theory Study

      Sateesh Bandaru *, Niall J. English *, Andrew D. Phillips  and J. M. Don MacElroy; CATALYSTS; 7 (2017)

[8] Legendre–Galerkin spectral-element method for the biharmonic equations and its applications

      Qingqu Zhuang a, Lizhen Chen b,*; COMPUTERS ANd MATHEMATICS WITH APPLICATIONS; 74 (2017)

[9] Direct Solvers for the Biharmonic Eigenvalue Problems Using Legendre Polynomials

      Lizhen Chen*, Jing An, Qingqu Zhuang; JOURNAL OF SCIENTIFIC COMPUTING; 70 (2017) 

[10] Structure and Stability of Hydrolysis Reaction Products of MgO Nanoparticles Leading to the Formation of Brucite

       Chen, Mingyang; Dixon, David A.; JOURNAL OF PHYSICAL CHEMISTRY C; (2017)

[11] Structures and Stabilities of (CaO)(n) Nanoclusters

        Chen, Mingyang; Thanthiriwatte, K. Sahan; Dixon, David A.; JOURNAL OF PHYSICAL CHEMISTRY C; 121 (2017)

[12] Discovering variable fractional orders of advection-dispersion equations from field data using multi-fidelity Bayesian optimization

        Pang, Guofei; Perdikaris, Paris; Cai, Wei; Karniadakis, George Em; JOURNAL OF COMPUTATIONAL PHYSICS; 348 (2017)

[13] Approximate DFT-Based Methods for Generating Diabatic States and Calculating Electronic Couplings: Models of Two and More States

        Chou-Hsun Yang;ChiYung Yam and Haobin Wang; PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 146 (2017)



[1] Bandgap engineering of GaN nanowires

     Ming, Bang-Ming; Wang, Ru-Zhi; Yam, Chi-Yung; Xu, Li-Chun; Lau, Woon-Ming; Yan, Hui; AIP ADVANCES; 6 (2016)

[2] Quantum mechanical modeling the emission pattern and polarization of nanoscale light emitting diodes

      Rulin Wang, Yu Zhang, Fuzhen Bi, Thomas Frauenheim, GuanHua Chene and ChiYung Yam*; NANOSCALE; 8 (2016)

[3] Semiconductor-topological insulator transition of two-dimensional SbAs induced by biaxial tensile strain

      Zhang, Shengli; Xie, Meiqiu; Cai, Bo; Zhang, Haijun; Ma, Yandong; Chen, Zhongfang; Zhu, Zhen; Hu, Ziyu; Zeng, Haibo; PHYSICAL REVIEW B; 93 (2016)

[4] In-Situ High-Resolution Transmission Electron Microscopy Investigation of Overheating of Cu Nanoparticles

     Chunlin Chen*, Ziyu Hu*, Yanfen Li*, Limin Liu, Hirotaro Mori& Zhangchang Wang; SCIENTIFIC REPORTS; 6 (2016)

[5] On the Inf-Sup Constant of a Triangular Spectral Method for the Stokes Equations

      Su, Yanhui; Chen, Lizhen; Li, Xianjuan; Xu, Chuanju; COMPUTATIONAL METHODS IN APPLIED MATHEMATICS; 16 (2016)

[6] Influences of the Pb 6s2 lone pair effect and quantum  size effect on the diffusion of oxygen atoms on Pb(111) films

      ZiYu Hu, Hao Lu, Sheng-Li Zhang, Hai-Bo Zeng; RSC  ADVANCES; 6 (2016)

[7] New ultra-incompressible phases of NbB4 predicted from firstprinciples

      Xiaofeng Li, Ligang Han, Yunshan Hou, HaiyanYan, Ziyu Hu*, Shengli Zhang; PHYSICS LETTERS A; 6 (2016)

[8] Biaxial strain effect on electronic structure tuning in antimonene-based van der Waals heterostructures

      Hao Lu, Junfeng Gao, Ziyu Hu*, and Xiaohong Shao; RSC  ADVANCES;  6 (2016) 

[9] Au-Ge MEAM Potential Fitted to the Binary Phase Diagram




[1] A multiscale quantum mechanics/electromagnetics method for device simulations

     ChiYung Yam,* Lingyi Meng, Yu Zhang and GuanHua Chen; CHEMICAL SOCIETY REVIEWS; 44 (2015)

[2] Multiscale Modeling of Plasmon-Enhanced Power Conversion Efficiency in Nanostructured Solar Cells

      Lingyi Meng, ChiYung Yam*, Yu Zhang, Rulin Wang and GuanHua Chen; JOURNAL OF PHYSICAL CHEMISTRY LETTERS; 6 (2015)

[3] Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions

      RuLin Wang, Xiao Zheng, YanHo Kwok, Hang Xie, GuanHua Chen and ChiYung Yam; JOURNAL OF CHEMICAL PHYSICS; 142, 144112 (2015)

[4] Quantum Mechanical Modeling of Electron-Photon Interactions in Nanoscale Devices

      Rulin Wang, Yu Zhang, Guanhua Chen and Chiyung Yam,*; PROGRESS IN ELECTROMAGNETICS RESEARCH; 154 (2015)

[5] Pressure modulates the phase stability and physical properties of zinc nitride iodine

     Xiaofeng Li,Lin Xue,Lijuan Tangc and Ziyu Hu*; RSC ADVANCES 5 (2015)

[6] Structural and electronic properties of atomically thin germanium selenide polymorphs

     Shengli Zhang, Shangguo Liu, Shiping Huang, Bo Cai, Meiqiu Xie, Lihua Qu, Yousheng Zou, Ziyu Hu*, Xuechao Yu and Haibo Zeng; SCIENCE CHINA Materials; 0124 (2015)


[1] Modulating the phase transition between metallic and semiconducting single-layer MoS2 and WS2 through size effects

      Ziyu Hu; Shengli Zhang; Yan-Ning Zhang; Da Wang; Haibo Zeng and Li-Min Liu; PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 17 (2014)


[1] Time Splitting Space Spectral Element Method for the Cahn-Hilliard Equation, East Asian Journal on Applied Mathematics

      Lizhen Chen, and Chuanju Xu; EAST ASIAN JOURNAL ON APPLIED MATHEMATICS; 3 (2013)



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