Qiang Yin1, 2  Lin Zhang1  Du Kai1 Ge Zhou 2  Qin-jian Yin2  Yan Li2 Jian-hui Luo2  Bo Jiang2 A comparative study on the rheological behavior of N-carboxyethylchitosan by molecular dynamic simulation and viscosity measurement
安德 王宇新 A DFT simulation of the energy barrier for a proton to penetrate a single layer of graphene 
Jian-Hua Jia, Jing-Xia Liang, Zhen Lei, Ze-Xing Cao and Quan-Ming Wang* A luminescent gold(I)–copper(I) cluster with unprecedented
carbon-centered trigonal prismatic hexagold
Fan Yang, Qianfan Zhang, Yuwen Liu, and Shengli Chen* A Theoretical Consideration on the Surface Structure and Nanoparticle Size Effects of Pt in Hydrogen Electrocatalysis
Shaobin Tang† and Zexing Cao*,‡ Adsorption and Dissociation of Ammonia on Graphene Oxides: A
First-Principles Study
Shaobin Tang1 and Zexing Cao2,a) Adsorption of nitrogen oxides on graphene and graphene oxides:
Insights from density functional calculations
Jing Feng a,b, Bing Xiao c, Rong Zhou b, Wei Pan a,⇑, David R. Clarke d,⇑ Anisotropic elastic and thermal properties of the double
perovskite slab–rock salt layer Ln2SrAl2O7 (Ln = La, Nd, Sm, Eu,
Gd or Dy) natural superlattice structure
C. Li, J. S. Lian, and Q. Jiang* Antiferromagnet topological insulators with AB2C Heusler structure
Qian-Hao Zhou,  Yi Gu* Application of molecular simulation in bisphenol-A-aniline-based benzoxazine
Hongqiang Nian,§,‡ Fangzhi Li,§ Jingjing Li,§,‡ Jingyang Wang,§ and Yanchun Zhou§,¶,**,† Atomic-Scale Microstructure of Hf–Al–C Ceramics
Jing Feng,1,2 Chunlei Wan,1 Bing Xiao,3 Rong Zhou,2 Wei Pan,1,* and David R. Clarke4 Calculation of the thermal conductivity of L2SrAl2O7 (L = La, Nd, Sm, Eu, Gd, Dy)
E. H. Song, Z. Wen,* and Q. Jiang* CO Catalytic Oxidation on Copper-Embedded Graphene
YANG Fan1,2, LIU YuWen1, OU LiHui1, WANG Xin2 & CHEN ShengLi1* Density functional theory (DFT)-based modified embedded atom
method potentials: Bridging the gap between nanoscale theoretical
simulations and DFT calculations
高楠,郑伟涛,蒋青* Density functional theory calculations for two-dimensional silicene with halogen functionalization
X.Q. Qi a,b, Z.D. Wei a,b,*, L.L. Li a,b, L. Li a,b, M.B. Ji a,b, Y. Zhang a, M.R. Xia a,b, X.L. Maa DFT studies of the pH dependence of the reactivity of methanol on a Pd(1 1 1)
LI Li1,2,3, WEI ZiDong1,2,4†, ZHANG Yi4, QI XueQiang2,4, XIA MeiRong4, ZHANG Jie2, SHAO ZhiGang5
& SUN CaiXin1
DFT study of difference caused by catalyst supports in
Pt and Pd catalysis of oxygen reduction reaction
X.Q. Qi, Z.D. Wei ⇑, L. Li, M.B. Ji, L.L. Li, Q. Zhang, M.R. Xia, S.G. Chen, L.J. Yang DFT study on interaction of hydrogen with Pd(111)
JING Bo1    ZHANG Jian1   LV Xin1  TAN Ye-Bang2 Dissipative Particle Dynamics Simulation of Interface Tension in the Ternary Triton X-100/ Toluene/H2O System
Lin Yao1, Panke Chen1, Qiang Yin2, Huixia Wang1, Bo Xiao1, Ge Zhou1, Bo Jiang*  Dynamics simulation on the association properties of amphiphilic functional monomer-modified polyacrylamide copolymers
L. L. Wang, J. S. Lian, and Q. Jianga) Effect of carbon concentration on shear modulus of (W1/2Al1/2)CZ
Pan Li,a Xian Zhao,b Yanlu Li,b Honggang Sun,b Liming Sun,a Xiufeng Cheng,b Xiaopeng Haob
and Weiliu Fan*a
Effects of surface chemistry on the morphology transformation of ZnWO4
nanocrystals: investigated from experiment and theoretical calculations†
M.X. Xiao, M. Zhao ⇑, Q. Jiang ⇑ Effects of surface modifications on band gaps and electronic states of GaN/InN
core/shell nanowires
Yu Dai, Lihui Ou, Wei Liang, Fan Yang, Yuwen Liu, and Shengli Chen* Efficient and Superiorly Durable Pt-Lean Electrocatalysts of Pt-W Alloys for the Oxygen Reduction Reaction
Qin Wei1, 2, Xu Sheng-Ming1, Xu Gang1, Xie Qiang2Wang Cheng-Yan3 Electron Bandstructure of Smithsonite and Its Mechanism of Flotation Using Hydroxamate as Collector
J. Fenga,b, B. Xiao c, C. Wana, Z. Qua, R. Zhoub, W. Pana,∗ Electronic and elastic properties of a double perovskite slab–rocksalt layer of
Eu2SrAl2O7 investigated by LSDA + U
Shaobin Tang, Zexing Cao ⇑ Electronic and magnetic properties of nitrogen-doped finite-size and
open-ended zigzag carbon nanotubes
Jinxia Liang,† Shaobin Tang,‡ and Zexing Cao*,† Electronic and Optical Properties of Low-Dimensional B2CN
Nanomaterials from First Principles
J. Feng a,b,⇑, B. Xiao c, C.L. Wana, Z.X. Qu a, Z.C. Huang a, J.C. Chen b, R. Zhou b, W. Pan a,⇑ Electronic structure, mechanical properties and thermal conductivity of Ln2Zr2O7 (Ln = La, Pr, Nd, Sm, Eu and Gd) pyrochlore
金波,张仁勤,张志伟,蒋青 Electronic structures of LiFe1/4Mn1/4Co1/4Ni1/4PO4:  A DFT study
Liming Sun,† Xian Zhao,‡ Xiufeng Cheng,‡ Honggang Sun,‡ Yanlu Li,‡ Pan Li,‡ and Weiliu Fan*,† Evaluating the C, N, and F Pairwise Codoping Effect on the
Enhanced Photoactivity of ZnWO4: The Charge Compensation
Mechanism in Donor Acceptor Pairs
Lihui Ou, Fan Yang, Yuwen Liu, and Shengli Chen* First-Principle Study of the Adsorption and Dissociation of O2 on Pt(111) in Acidic Media
Zuocai Huang a, Jing Feng a,b, Wei Pan a,⇑ First-principles calculations of mechanical and thermodynamic properties of YAlO3
Zuocai Huanga, Jing Fenga,b, Wei Pana,∗ First-principles calculations of structural and thermodynamic properties
of Y3Al5O12
Chun Yang*Chong YangPing HuangXiaoQin Liang First-principles study of the adsorption and diffusion of O2 on a Si(001) 
Xiaojun Xie, Yonghong Cheng, Bing Xiao, and Yoshimichi Ohki First-Principles Study on Intrinsic Point Defects in Rhombohedral LaAlO3 and Their Effects on Electrical Properties
Z. W. Zhang, W. T. Zheng and Q. Jiang* Hydrogen adsorption on Ce/SWCNT systems: a DFT study
Yi Wang, Tingjun Hou, Sheng Tian, Shuit-Tong Lee,and Youyong Li Influence of Doping Effect on Zinc Oxide by First-Principles Studies
周广刚1,卢贵武1,矫玉秋1,李英峰2,王坤1,于养信2 KDP晶体固-液界面吸附行为的分子模拟研究
B.Y. Ao a,*, X.L. Wanga, P. Shi a, P.H. Chen a, X.Q. Ye a, X.C. Lai a, J.J. Ai b, T. Gao b,** Lattice contraction of cerium hydrides from first-principles
LDA + U calculations
Yaguang Zhao, Huilong Dong, Youyong Li and Xuefeng Fu Living radical polymerization of acrylates and acrylamides mediated by a versatile cobalt porphyrin complexw
B. Xiao,1,2 J. Feng,2,a C. T. Zhou,3 Y. H. Jiang,2 and R. Zhou2 Mechanical properties and chemical bonding characteristics of Cr7C3 type
multicomponent carbides
J. Feng,1,2 B. Xiao,3 Z. X. Qu,1 R. Zhou,2 and W. Pan1,a) Mechanical properties of rare earth stannate pyrochlores
Bin Liu,§,¶ Jiemin Wang,§,¶ Fangzhi Li,§,¶ Jingyang Wang,§,† and Yanchun Zhou§,**,‡ Mechanisms of Mono-Vacancy and Oxygen Permeability in Y2SiO5
Orthosilicate Studied by First-Principles Calculations
Bo Xiao1, Lin Yao1, Qiang Yin2, Panke Chen1, Huixia Wang1, Ge Zhou1, Bo Jiang*  Molecule dynamic study of polyacrylamide behavior in solution
LIU Jian,a,  ZHANG Yalin Nanoindentation Simulation on Diamond Crystal Surface by Molecular Dynamics 
Junwei Xue, Tingjun Hou, and Youyong Li Optimal parameters for morphology of bulk heterojunction solar cells from simulations
Honggang Sun,† Xian Zhao,† Liang Zhang,§ and Weiliu Fan*,†,‡ Origin of the Enhanced Visible Photocatalytic Activity
in (N, C)-Codoped ZnS Studied from Density Functional Theory
舒远杰  边亮 PPX聚合物内气体分子扩散行为的聚类分析研究
R.Q. Zhang,† X.M. Liu,‡ Z. Wen,† and Q . Jiang†,* Prediction of Silicon Nanowires as Photocatalysts for Water Splitting:
Band Structures Calculated Using Density Functional Theory
夏美荣李莉齐学强杨林江陈四国丁炜魏子栋* PtMo 催化剂抗SO2 中毒机理的DFT 研究
Shudong Wang1 and Jinlan Wang* Quasiparticle energies and optical excitations in chevron-type graphene nanoribbon
Huimin Xiang,1,2 Fangzhi Li,1 Jingjing Li,1,2 Jiemin Wang,1 Xiaohui Wang,1
Jingyang Wang,1,a) and Yanchun Zhou1,3
Raman spectrometry study of phase stability and phonon anharmonicity
of Al3BC3 at elevated temperatures and high pressures
Lan Yanhua   Li Dinghua   Zhai Jinxian   Qu Zhengyang   Yang Rongjie*  Research on Crosslinking Mechanism of PET and N100 System and Compatibility with Plasticizers
Yanlu Li • Xian Zhao • Weiliu Fan •
Honggang Sun • Xiufeng Cheng
Role of cross section on the stability and electronic structure
of Ag-doped ZnO nanowires
Shundong Yuan,1,2 Qunbo Mei,1 Qidan Ling,1,3*  Lianhui Wang,1,4 and Wei Huang1 Roles of Asymmetric Contacts and D-A substituent groups in Molecular Rectification: A First-Principles Study 
Chaofu Wu* Simulated Glass Transition of Poly(ethylene oxide) Bulk and Film:
A Comparative Study
Wen Qian Simulation Study on the Miscibility of Energetic Binder Poly(glycidyl nitrate) with several Plasticizers
J. Feng a,b,⇑, B. Xiao b, J. Chen a,⇑, Y. Dua, J. Yua, R. Zhou a Stability, thermal and mechanical p, roperties of PtxAly compounds
梁晓琴1, 2*   张殊1   黄平2     杨春2 STO和BTO薄膜生长初期的密度泛函理论研究
Yanlu Li,† Xian Zhao,† and Weiliu Fan†,‡,* Structural, Electronic, and Optical Properties of Ag-Doped ZnO
Nanowires: First Principles Study
Chuan-Ming Wang, Yang-Dong Wang, Jing Dong, Su Liu, Zai-Ku Xie ⇑ Structure sensitivity of double bond isomerization of butene over MgO surfaces:
A periodic DFT study
D. Liu, Z. Wen* and Q. Jiang* Surface Energy and Site Dependent Cohesive Energy of Ag Clusters
Liming Sun,† Xian Zhao,‡ Xiufeng Cheng,‡ Honggang Sun,‡ Yanlu, Li,‡ Pan Li,‡ and Weiliu Fan*,† Synergistic Effects in La/N Codoped TiO2 Anatase (101) Surface
Correlated with Enhanced Visible-Light Photocatalytic Activity
Xiaohua Chen,*[a] Hongjing Dai,[a] Jilai Li,[b] Xuri Huang,*[b] and Zidong Wei[a] The Effects of Biological Environments on the Electron-Relay Functionality of Tryptophan Residues in Proteins
Xiaohui Yu, Tingjun Hou, Xuhui Sun, Youyong Li The influence of defect on Mo-doped TiO2 by First Principles Studies
Zhiwei Feng, Tingjun Hou, Youyong Li The studies on the interactions between β2 adrenergic receptor and Gs protein by molecular dynamics simulations
Yefei Li a, Yimin Gaoa, Bing Xiaob, Ting Mina, Shengqiang Maa, Dawei Yia Theoretical calculations on the adhesion, stability, electronic structure, and
bonding of Fe/WC interface
Xun Zhan,‡,§ Zhen Li,‡,§ Bin Liu,¶ Jingyang Wang,‡,† Yanchun Zhou,||,†,** and Zijun Hu| Theoretical Prediction of Elastic Stiffness and Minimum Lattice Thermal
Conductivity of Y3Al5O12, YAlO3 and Y4Al2O9
WANG YingYing, ZHANG DongJu* & LIU ChengBu* Theoretical Study of NO Adsorption on Gold Surfaces 
Li, Huarong  Shu, Yuanjie*  Xiong, Ying  Yin, Ming Theory study on 1,5-Diaminotetrazole
Yang Li,Jing Gao,Qinliang Li,Mingfa Peng,Xuhui Sun,Youyong Li,Gang Yuan,Wen Wenb and M. Meyyappan Thermal phase transformation of In2Se3 nanowires studied by in situ synchrotron radiation X-ray diffraction
Shu, Yuanjie*  Li, Huarong   Theroy studies on the structure and properties of Zn(DAT)2Cl2
黄平1) 2)        杨春1)† TiO2分子在GaN0001)表面吸附的理论研究
Caili Zhang, Peide Han,  Zhuxia Zhang, 
Minghui Dong,  Lili Zhang , Xiangyang Gu, 
Yanqing Yang,  Bingshe Xu
Transformation of the θ-phase in Mg-Li-Al alloys: a density
functional theory study
Xiang-Hua Zhao, Peng-Chao Hu, Ling-Hai Xie*, Ming-Dong Yi, Wei Huang* Using TDDFT Calculations to Gain Insight into the Fundamental Basis of Spiro[fluorene-9,9'-xanthene] functionalized Ir(III) Complex
刘显坤,郑洲,兰晓华 ZrV2结构和热力学性质的第一原理计算
彭艳1  ,周惦武1,徐少华 ,彭平2  刘金水2 镀锌钢−6016 铝合金激光焊接组织性能与第一性原理计算
彭艳1  ,周惦武1,徐少华 ,彭平2  刘金水2 /铝异种金属激光焊接界面微合金化的第一性原理研究
Ma Juna,b Du Weixinga Liu HaobJiang Gangb 甲烷在Ir111)面上吸附的密度泛函理论研究
况联飞12,商翔宇12,赵晓东1 钠蒙脱土晶层间水分子结构分子动力学模拟