2017年

  1. Q.B. Wang, C.P. Liang, Y.P. Zheng, N. Ashburn, Y.J. Oh, F.T. Kong, C.X. Zhang, Y.F. Nie, J. Sun, K.H. He, Y. Ye, R. Chen, B. Shan, and K. Cho, “First principles study of Mn-doping effect on the physical and chemical properties of mullite-family Al2SiO5”, Physical Chemistry Chemical Physics, 19 (2017) accepted
  2. X. Liu, Y.W. Wen, Y.T. Tang, Y. Lang, B. Shan*, and R. Chen*, “Effect of exposed facets and oxygen vacancy on the catalytic activity of PdxCe1-xO2-δ catalysts: a combined experimental and theoretical study”, Catalysis Science & Technology, x (2017) xxxx-xxxx
  3. C. Du, J. Wang, X. Liu, J. Yang, K. Cao, Y.W. Wen, R. Chen*, and B. Shan*, “Ultrathin CoOx-modified hematite with low onset potential for solar water oxidation”, Physical Chemistry Chemical Physics, 19 (2017) 14178-14184
  4. Z.Y. Qin, D.W. Zeng, J. Zhang, C.Y. Wu, Y.W. Wen, B. Shan, and C.S. Xie*, “Effect of layer number on recovery rate of WS2 nanosheets for ammonia detection at room temperature”, Applied Surface Science, 414 (2017) 244-250
  5. R. Chen, C.L. Duan, X. Liu, K. Qu, G. Tang, X.X. Xu, B. Shan, “Surface passivation of aluminum hydride particles via atomic layer deposition”,Journal of Vacuum Science & Technology A, 35 (2017) 03E111
  6. Y.W. Wen, F. Xie, X.L. Liu, X. Liu, R. Chen, K. Cho, and B. Shan*, “Tunable H2 binding on alkaline and alkaline earth metals decorated graphene substrates from first-principles calculations”, International Journal of Hydrogen Energy, 42 (2017) 10064-10071
  7. J. Zhang, X.L. Liu*, Y.W. Wen, L. Shi, R. Chen, H.J. Liu, and B. Shan*, “Titanium Trisulfide Monolayer as a Potential Thermoelectric Materials: A First-Principles-Based Boltzmann Transport Study”, ACS Applied Materials & Interfaces, 9 (2017) 2509-2515
  8. C. Liao, Y.W. Wen, B. Shan, T.Y. Zhai, and H.Q. Li*,“Probing the capacity loss of Li3VO4 anode upon Li insertion and extraction”, Journal of Power Sources, 348 (2017) 48-56
  9. X. Liu, Q.Q. Zhu, Y. Lang, K. Cao, S.Q. Chu, B. Shan*, and R. Chen*, “Oxide nanotraps-anchored Pt nanoparticles with high activity and sintering resistance via area-selective atomic layer deposition”, Angewandte Chemie International Edition, 56 (2017) 1648-1652
  10. Z.J. Feng, Q.H. Liu, Y.G. Chen, P.F. Zhao, K. Cao*, M.Q. Shen, R. Chen, and B. Shan*, “Macroporous SmMn2O5 Mullite for NOx –assisted Soot Combustion”, Catalysis Science & Technology, 7 (2017) 838-847
  11. C. Gong, W.C. Wang, G. Lee, B. Shan, R.M. Wallace, K. Cho*, “Electronic Transport across Metal-Graphene Edge Contact”, 2D Materials,4(2) (2017) 025033
  12. X. Wang, Q. Ni, D. Zeng*, G. Liao, Y.W. Wen*, B. Shan, C.S. Xie, “BiOCl/TiO2 heterojunction network with high energy facet exposed for highly efficient photocatalytic degradation of benzene”, Applied Surface Science, 396 (2017) 590-598
  13. C.L. Duan, P.H. Zhu, Z. Deng, Y. Li,B. Shan,H.S. Fang, G. Feng,R. Chen*, “Mechanistic modeling study on atomic layer deposition process optimization in a fluidized bed reactor”, Journal of Vacuum Science & Technology A, 35 (2017) 01B102
  14. B. Zhou, W. Luo, J.Q. Yang, X.B. Duan, Y.W. Wen, H.M. Zhou, R. Chen*, B. Shan* “Simulation of dispersion and alignment of carbon nanotubes in polymer flow using dissipative particle dynamics” Computational Materials Science, 126 (2017), 35-42
  15. Qi Peng, Jun Wang, Zijian Feng, Chun Du, Yanwei Wen*, Bin Shan, and Rong Chen*, “Enhanced Photoelectrochemical Water Oxidation by Fabrication of p‑LaFeO3/n-Fe2O3 Heterojunction on Hematite Nanorods”, J. Phys. Chem. C 121, 12991−12998 (2017).

2016年

  1. B. Zhou, W. Luo, J.Q. Yang, X.B. Duan, Y.W. Wen, H.M. Zhou, R. Chen*, and B. Shan*, “Thermal conductivity of aligned CNT/polymer composites studied using mesoscopic simulation”, Composites: Part A, 90 (2016) 410-416
  2. R. Chen, J.L. Lin, W.J. He, C.L. Duan, Q. Peng, X.L. Wang, and B. Shan, “Spatial atomic layer deposition of ZnO/TiO2 nano-laminates”, Journal of Vacuum Science & Technology A, 34 (2016) 051502
  3. P.F. Zhao, P.F. Yu, Z.J. Feng, R. Chen, L.W. Jia, J.Q. Wang, M.Q. Shen, and B. Shan*, “A Mullite Oxide Catalyst of SmMn2O5 for Three-Way Catalysis: Synthesis, Characterization, and Catalytic Activity Evaluation”, RSC Adv., 6 (2016) 65950-65959
  4. C.L. Duan, Z. Deng, K. Cao, H.F. Yin, B. Shan, and R. Chen*, “Surface passivation of Fe3O4 nanoparticles with Al2O3 via atomic layer deposition in a rotating fluidized bed reactor”, Journal of Vacuum Science & Technology A, 34 (2016) 4 04C103
  5. Z.J. Feng, J.Q. Wang, X. Liu, Y.W. Wen, R. Chen, H.F. Yin, M.Q. Shen, and B. Shan*, “Promotional role of La addition in the NO oxidation performance of a SmMn2O5 mullite catalyst”, Catalysis Science & Technology, 6 (2016) 5580-5589
  6. K. Cao, X. Liu, Q.Q. Zhu, B. Shan*, and R. Chen*, “Atomically controllable Pd@Pt core shell nanoparticles towards PROX's reactions modulated by Pt shell thickness”, ChemCatChem, 8 (2016) 326
  7. Q. Peng, J. Wang, Y.W. Wen, B. Shan, R. Chen,"Surface modification of LaFeO3 by Co-Pi electrochemical deposition as an efficient photoanode under visible light",RSC Adv., 2016, 6, 26192
  8. B. Zhou, W. Luo, J.Q. Yang, X.B. Duan, Y.W. Wen, H.M. Zhou, Rong Chen*, Bin. Shan* “Simulation of dispersion and alignment of carbon nanotubes in polymer flow using dissipative particle dynamics” Comp. Mate. Sci. 2017, 126, 35.
  9. C.L. Duan, P.H. Zhu, Z. Deng, Y. Li,B. Shan,H.S. Fang, G. Feng,Rong Chen* “Mechanistic modeling study on atomic layer deposition process optimization in a fluidized bed reactor” J. Vac. Sci. Technol. A 2017, 35, 01B102
  10. D.S. Gardner*, C.W. Holzwarth, Y. Liu, S.B. Clendenning, W. Jin, B.K. Moon, C. Pint, Z. Chen, E. Hannah, C. Chen, C.P. Wang, E. Mäkilä, R. Chen, T. Aldridge, J.L. Gustafson “Integrated On-Chip Energy Storage Using Passivated Nanoporous-Silicon Electrochemical Capacitors” Nano Energy 2016, 25, 68.
  11. C. Zhang, B. Huang, L.H. Qian*, S.L. Yuan, S. Wang, R. Chen* “Electrochemical Biosensor Based on Nanoporous Au/CoO Core-Shell with Synergistic Catalysis” ChemPhysChem 2016, 17, 98.
  12. Z. Deng, W.J. He, C.L. Duan, B. Shan, R. Chen* “Atomic layer deposition process optimization by computational fluid dynamics” Vacuum 2016, 123, 103.
  13. Z. Deng, W.J. He, C.L. Duan, R. Chen*, and B. Shan, “Mechanistic modeling study on process optimization and precursor utilization with atmospheric spatial atomic layer deposition”, Journal of Vacuum Science & Technology A, 34 (2016) 01A108

2015年

  1. Z. Deng , W.J. He, C.L.  Duan, B. Shan, R. Chen*,"Atomic layer deposition process optimization by computational
    fluid dynamics
    " Vacuum 123 (2016) 103-110
[PDF]
  2. Y.H.  Zhang ,X.Q. Zhou , K. Cao, X.G.  Chen, Z.  Deng , S.Y.  Liu ,B. Shan , R. Chen*," Ellipsometry study on Pd thin film
    grown by atomic layer deposition with Maxwell–Garnett effective medium

    approximation models" Thin Solid Films 593 (2015) 144–149
[PDF]
  3. B. Huang, K. Cao, X. Liu, L.H. Qian, B. Shan* and R. Chen*, " Tuning the morphology and composition of ultrathin
    cobalt oxide films via atomic layer deposition
    ", RSC Adv., 2015, 5, 71816–71823
[PDF]
  4. X.B.  Duan, B. Zhou, Y.W. Wen, R.Chen, H.M. Zhou, B.Shan* "Lattice inversion modified embedded atom method for bcc transition metals" Computational Materials Science 98 (2015) 417–423
[PDF]
  5. L.L. Zhang, H.B.  Sun, X.L. Yang *, Y.W . Wen , Y.H. Huang ,M. Li , G. Peng a, H.C.  Tao, S.B. Ni, G.  Liang "Study on electrochemical performance and mechanism of V-doped Li2FeSiO4 cathode material for Li-ion batteriesElectrochimica Acta 152 (2015) 496–504
[PDF]
  6. Z. Deng, W.J. He, C.L.  Duan, R. Chen, and B. Shan*,"Mechanistic modeling study on process optimization and precursor utilization with atmospheric spatial atomic
    layer deposition
    " Journal of Vacuum Science & Technology A 34, 01A108 (2016)
[PDF]
  7. W.J. He, H.T. Zhang*, Z.Y. Chen, B. Chu, K. Cao, B. Shan, and R. Chen*, "Generalized Predictive Control of Temperature on an Atomic Layer Deposition Reactor", IEEE TRANSACTIONS ON CONTROL SYSTEMS TECHNOLOGY, vol.PP (2015) no.99, pp.1,1
[PDF]
  8. C.J. Chen, Y.W. Wen(等同一作), X.L. Hu*, X.L. Ji, M.Y. Yan, L.Q. Mai, P. Hu, B. Shan, and Yunhui Huang*, "Na+ intercalation pseudocapacitance in graphene coupled titanium oxide enabling ultra-fast sodium storage and
    long-term cycling", Nature Communications6 (2015) 6929[PDF]
  9. Z. Chen, Z.J. Feng, Y.X. Zhang, L.J. Hu, R. Chen, B. Shan*, H.F. Yin*, W.G. Wang, A.S. Huang, "Enhanced Catalytic Activity for NO oxidation over Ba doped LaCoO3 Catalyst", RSC  Advances5 (2015) 28054[PDF]
  10. K. Cao, Q.Q. Zhu, B. Shan*, and R. Chen*, “Controlled Synthesis of Pd/Pt Core Shell Nanoparticles Using Area-selective Atomic Layer Deposition”, Scientific Reports5(2015) 8470[PDF]
  11. B. Huang, W.J. Yang, Y.W. Wen, B. Shan*, R. Chen*, "Co3O4 Modified TiO2 Nanotube Arrays via Atomic Layer Deposition for Improved Visible-Light Photoelectrochemical
    Performance
    ", ACS Applied Materials & Interfaces7 (2015) 422[PDF]
  12. Z.Q. Yi, L.X. Yuan*, D. Sun, Z. Li, C. Wu, W.J. Yang, Y.W. Wen, B. Shan*, and Y.H. Huang*, "High-Performance Lithium-Selenium Batteries Promoted by Heteroatom-Doped Microporous Carbon",  Journal of Materials Chemistry A(2015) 3059[PDF]
  13. P. Hu, D.F. Hou, Y.W. Wen, B. Shan, C.J. Chen, Y.H Huang*, and X.L. Hu*, "Self-assembled 3D hierarchical sheaf-like Nb3O7(OH) nanostructures with enhanced photocatalytic activity",  Nanoscale7 (2015) 1963[PDF]
  14. X.Liu, Y.W.Wen*, Z.Z.Chen, B.Shan, R.Chen*, ''A first-principles study of sodium adsorption and diffusion on phosphorene'', Physical Chemistry Chemical Physics., 17, 16398 (2015).[PDF]
  15. Z.Z.Chen, X.Liu(等同一作),K.Cho, R.Chen*, B.Shan*, "Density functional theory study of the oxygen chemistry and NO oxidation mechanism on low-index surfaces of
    SmMn2O5 mullite", ACS Catalysis., 5, 4913 (2015)[PDF]
  16. Q.Peng, B.Shan, Y.W.Wen* and R.Chen*, "Enhancedchargetransport of LaFeO3 via transition metal (Mn, Co, Cu) doping for visible light photoelectrochemical water oxidation", International  Journal of Hydrogen Energy, 2015.(accept)[PDF]
  17. Y.W.Wen, X.Liu, X.B.Duan, K.Cho, R.Chen* and B.Shan*, "Theoretical Study of Li-Doped sp2−sp3 Hybrid Carbon Network for Hydrogen Storage", Journal of Physical Chemistry C, 19, 15831 (2015).[PDF]
  18. C.L.Duan, X.Liu, B.Shan* and R.Chen*, "Fluidized bed coupled rotary reactor for nanoparticles coating via atomic layer depositionReview of Scientific Instruments. 86, 075101 (2015)[PDF]
  19. W.J.He, H.T.Zhang,Z.Y.Chen,  J.L.Lin, K.Tian, B.Shan*, and R.Chen*," Temperature Control for Nano-Scale Films by Spatially-Separated Atomic Layer Deposition based on Generalized
    Predictive Control
    ", IEEE Transactions on Nanotechnology,Volume PP Issue 99,(2015)[PDF]

2014年

  1. X.B. Duan, B. Zhou, Y.W. Wen, R.  Chen, H.M. Zhou, and B. Shan*, "Lattice inversion modified embedded atom method for bcc transition metals", Computational Materials Science, 98 (2015) 417 [PDF]
  2. B. Huang, W.J. Yang, Y.W. Wen, B. Shan*, R. Chen* "Co3O4 Modified TiO2 Nanotube Arrays via Atomic  Layer Depositionfor Improved Visible-Light Photoelectrochemical Performance"  ACS Appl Mater Interfaces, 2014[PDF]
  3. K. Cao, B. Huang, Y.H.  Zhang, X. Liu, B. Shan, and R. Chen* "Promoted Platinum Catalytic Activity and Thermal Stability with Nano-scale Cobalt Oxide Coating via Atomic Layer
    Deposition
    " ECS  Transactions,  64 (9) 159-166 (2014)[PDF]
  4. X. Liu, Y.W. Wen, B. Shan, K. Cho, Z. Chen*, R. Chen*, "Combined effects of defects and hydroxyl groups on the electronictransport properties of reduced graphene oxideAppl. Phys. A 2014[PDF]
  5. W.J. Yang, Y.W. Wen, D.W. Zeng, Q.B. Wang, R. Chen,W.C. Wang* and B. Shan*  "Interfacial charge  transfer and
    enhanced photocatalytic performance for the heterojunction WO3/BiOCl: firstprinciples study
    "  Journal of Materials  Chemistry A ,2(2014)20770[PDF]
  6. X.B. Duan, B. Zhou, R. Chen, H.M. Zhou, Y.W. Wen* and B. Shan*, "Development of lattice inversion modified embedded atom method and its applications", Current Applied Physics, 14 (2014) 1794 [PDF]
  7. W.J. Yang, Y.W. Wen, R. Chen, D.W. Zeng* and B. Shan*  Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculations”, Physical Chemistry Chemical Physics, 16 (2014)21349 [PDF]
  8. X. Liu,Z.Z. Chen, Y.W. Wen, R. Chen*, and B.Shan*   Surface stabilities and NO oxidation kinetics on hexagonalphase LaCoO3 facets: a first-principles study”, Catalysis Science & Technology, 4 (2014)3687 [PDF]
  9. G. Tang,S.Q. Tian, Z.X. Zhou, Y.W. Wen, A.M. Pang, Y.G. Zhang, D.W. Zeng*, H.T. Li, B. Shan* and C.S. Xie   “ZnO Micro/Nanocrystals with Tunable Exposed (0001) Facets for Enhanced Catalytic Activity on the Thermal
    Decomposition of Ammonium Perchlorate
    ”, Journal of Physical Chemistry C, 118 (2014)11833 [PDF]
  10. B. Ma, C. Gong, Y.W. Wen*, R. Chen, K. Cho, and B. Shan*  Modulation of contact resistance between metal and graphene by controlling the graphene edge, contact area and
    point defects: an ab initio study
    ”, Journal of Applied Physics, 115(2014) 183708 [PDF]
  11. C. Zhou, X. Liu, C.Z. Wu, Y.W. Wen, Y.J. Xue, R. Chen, Z.L. Zhang, B. Shan*, H.F. Yin*, and W.G. Wang  “NO Oxidation Catalysis on Copper Doped Hexagonal Phase LaCoO3: A Combined Experimental and Theoretical
    Study
    ”, Physical Chemistry Chemical Physics, 16 (2014) 5106 [PDF]
  12. G. Tang, Y.W Wen, A.P. Pang, D.W. Zeng*,Y.G. Zhang, S.G. Tian, B. Shan*, and C.S. Xie  “The atomic origin of high catalytic activity of ZnO nanotetrapods for decomposition of ammonium perchlorate”, CrystEngComm, 16(2014)570 [PDF]
  13. Hu Long, Tielin Shi, Shulan Jiang, Shuang Xi, Rong Chen, Shiyuan Liu, Guanglan Liao, Zirong Tang “Synthesis of nanowire self-assembled hierarchical ZnCo2O4 shell/Ni current collector core as binder-free anodes for
    high-performance Li-ion batteries
     Journal of Materials  Chemistry A, 2( 2014)3741 [PDF]
  14. Qingbo Wang, Yanwei Wen, Rong Chen*, Bin Shan*, “A hybrid functional study of the electronic and optical properties of tetragonal PbO-type phase of ZnO under
    pressure
    ”, Journal of Alloys and Compounds, 586(2014)611 [PDF]
  15. Xiaojian Tan, Hezhu Shao, Yanwei Wen, Huijun Liu and Guoqiang Liu*, “Three-dimensional hybridized carbon networks for high performance thermoelectric applications”, RSC Advances,  4(2014) 42234 [PDF]

2013年

  1. D.F. Hou, X.L. Hu*, Y.W. Wen, B. Shan*, P. Hu, X.Q. Xiong, Y. Qiao, and Y.H. Huang  “Electrospun sillenite Bi12MO20 (M = Ti, Ge, Si) nanofibers: general synthesis, band structure, and photocatalytic
    activity
    Physical Chemistry Chemical Physics, 15(2013)20698 [PDF]
  2. Q.B. Wang, Y.W. Wen, R. Chen*, and B. ShanA hybrid functional study of the electronic and optical properties of tetragonal PbO-type phase of ZnO under
    pressure
    Journal of Alloys and Compounds, 586(2013)611 [PDF]
  3. W.J. Yang, B. Ma, W.C. Wang, Y.W. Wen, D.W. Zeng*, and B. Shan*   Enhanced photosensitized activity of BiOCl-Bi2WO6 heterojunction by effective interfacial charge transferPhysical Chemistry Chemical Physics, 15(2013) 19387 [PDF]
  4. X. Liu, Y.W. Wen*, Z.Z. Chen, H. Lin, R. Chen, K. Cho, and B. Shan “Modulation of Dirac points and band-gaps in graphene via periodic fullerene adsorptionAIP Advances, 3(2013) 052126 [PDF]
  5. Y. W. Wen, X. Liu, X.B. Duan, K. Cho, R. Chen*, and B. ShanTheoretical Study of sp2?sp3 Hybridized Carbon Network for Li-ion Battery AnodeJournal of Physical Chemistry C , 117(2013)4951 [PDF]
  6. Y.W. Wen, X. Liu, X.B. Duan, R.Chen*, and B. ShanFirst-principles study of the structural, energetic and electronic properties of C20-carbon nanobudsModelling Simul. Mater. Sci. Eng, 21(2013)035006 [PDF]
  7. W.J. Yang, Q. Peng, R. Chen, Y.W. Wen*, B. Shan  “Correlation between Hydrophilicity and Surface Aggregation in Anodized TiO2 Nanotube ArraysPhysics Procedia, 48(2013)220 [PDF]
  8. Wenjie He, Bo Chu, Rui Gu, Haitao Zhang, B. Shan, R. ChenThe Application of Generalized Predictive Control in the Radiant Heating Atomic Layer Deposition Reactor”, IEEE ISAM Proc, 2013 [PDF]
  9. K. Cao, Z.L. Ren, S.M. Xiang, B. Shan, and R. ChenAtomic layer deposition of nanoparticles on self-assembled monolayer modified silicon substrateMater. Res. Soc. Symp. Proc, Vol. 1546(2013)  [PDF]
  10. B. Ma, Y.W. Wen*, X. Liu, and B. ShanElectronic transport properties of atomic scale graphene metal side contactMater. Res. Soc. Symp. Proc, Vol. 1546, (2013) DOI:10.1557/opl(2013)865  [PDF]
  11. X.Q. Zhou,Y. Zhang, Z.Q. Dong, S.Y. Liu, C.W. Zhang,B. Huang, K. Cao, B. Shan, R. ChenEllipsometry Study on Nanoparticles Grown by Atomic Layer DepositionMater. Res. Soc. Symp. Proc, Vol. 1546(2013)  [PDF]
  12. T. Zhou, H.W. Jiang, Y. Xiao, Y.B. Yao, B. Shan, and R. ChenSingle Wafer Atomic Layer Deposition Reactor DesignAdvaned Materials Research, Vol. 668 (2013) 7678  [PDF]
  13. Bin Huang, Yifu Guo, Yunlong Tian, Yanwei Wen, Bin Shan, Rong ChenConcentration Effect on Anodizing Aluminum Oxide Formation and its Application in Fabrication of Fish-bone like
    Nanochannels
    ”, ECS Trans, 50 (37)(2013) 279  [PDF]
  14.  Y.W. Wen, H.J. Liu, L. Pan, X.J. Tan, H.Y. Lv, J. Shi, X.F. Tang, “Reducing the thermal conductivity of silicon by nanostructure Patterning”, Applied Physics. A, 110 (2013) 93-98[PDF]

2012年及之前

  1. W. Wang, G. McCool, N. Kapur, G. Yuan, B. Shan, M. Nguyen, U. Graham, B. Davis, G. Jacobs, K. Cho, and X. Hao  “Mixed-Phase Oxide Catalyst Based on Mn-Mullite (Sm,Gd)Mn2O5 for NO Oxidation in Diesel ExhaustScience, 337 (2012)832  [PDF]
  2. C. Gong, D. Hinojos, W. Wang, N. Nijemt, B. Shan, K. Cho, and Y. J. Chabal   “Metal-Graphene-Metal Sandwich Contacts for Enhanced Interface Bonding and Work Function Control   American Chemical Society  Nano, 6(2012)5381  [PDF]
  3. H. Lin, Y.W Wen, C.X. Zhang, L.L. Zhang, Y.H. Huang, B. Shan*, and R. Chen  “A GGA+U Study of Electronic Conductivity and Lithium Diffusion in Vanadium Doped LiFePO4Solid State Communications, 152 (2012)999  [ PDF]
  4. J. Cao, Z. Xie, X.B. Duan, Y. Dong, Z. Wang, J. Xu, B. Liang, B. Shan, J. Ye, D. Chen, G. Shen  Visible-light-driven photocatalytic and photoelectrochemical properties of porous SnSx (x=1,2) architecturesCrystEngComm, 14 (2012), 3163  [PDF]
  5. W. Wang, W. Yang, R. Chen, X. Duan, Y. Tian, D. Zeng*, and B. ShanInvestigation of band offsets of interface BiOCl:Bi2WO6: a first-principles study Physical Chemistry Chemical Physics, 14(2012) 2450  [ PDF]
  6. R. Chen, Z. Chen, B. Ma, X. Hao, N. Kapur, J. Hyun, K. Cho*, and B. Shan*  CO Adsorption on Pt(111) and Pd(111) Surfaces: A First-Principles Based Lattice Gas Monte-Carlo StudyComputational and Theoretical Chemistry, 987 (2012)77  [PDF]
  7. L. Pan, H.J. Liu, Y.W. Wen, X.J. Tan, H.Y. Lv, J. Shi, X.F. Tang, “Magnetic and electronic properties of silicane with hydrogen vacancies on the surface”, Applied. Surface. Science, 258(2012) 10135 [PDF]
  8. H.Y. Lv, H.J. Liu, X.J. Tan, L. Pan, Y.W. Wen, J. Shi, X.F. Tang, “The properties of BiSb nanoribbons from first-principles calculations”, Nanoscale 4(2012)511 [PDF]
  9.  X.J. Tan, H.J. Liu, Y.W. Wen, H.Y. Lv, L. Pan, J. Shi, X.F. Tang, “Optimizing the thermoelectric performance of zigzag and chiral carbon nanotubes”, Nanoscale Research Letters ,7 (2012)116 [PDF]
  10. X.B. Duan, Z.Z. Chen, N. Kapur, X. Hao, K. Cho, and B. ShanDevelopment and Application of Chen-Mobius Lattice Inversion Potential for PdAu Alloy”, Mater. Res. Soc. Symp. Proc  [ PDF]
  11. Weichao Wang, Cheng Gong, Bin Shan, Robert M. Wallace, and Kyeongjae Cho  “Sulfur Passivation Effect on HfO2/GaAs Interface: A First-Principles Study Applied Physics Letters, 98 (2011) 232113  [ PDF]
  12. Z.Z. Chen, B. Shan*, R. Chen*  Electronic origin of the phase transition in ternary alloy Mo(Si1-x,Alx)2”, Applied Physics Letters, 98 (2011) 101903  [PDF]
  13. Noureddine Tayebi, Yuegang Zhang, Robert J. Chen, Quan Tran, Rong Chen, Yoshio Nishi, Qing Ma, Valluri Rao, “An ultraclean tip-wear reduction scheme for ultrahigh density scanning probe-based data storage”, American Chemical Society Nano, 4 (10)(2010) 5713 [PDF]
  14. C. Gong, G. Lee, B. Shan, E.M. Vogel, R.M. Wallace, and K. Cho  First-Principles Study of Metal-Graphene InterfacesJournal of Applied Physics,108 (2010) 123711  [ PDF]
  15. N. Kapur, B. Shan, J. Hyun, L. Wang, S. Yang, J.B. Nicholas, and K. Cho  “First Principles Study of CO Oxidation on Bismuth Promoted Pt(111) SurfacesMolecular Simulation,1029-0435 (2011 Coverage page article)  [PDF]
  16. Y. W. Wen, H. J. Liu, L. Pan, X.J. Tan, H. Y. Lv, J. Shi, X. F. Tang, “A triplet form of (5, 0) carbon nanotube with higher hydrogen storage capacity”, Journal of Physical. Chemistry. C, 115(2011)9227 [PDF]
  17.  X.J. Tan, H.J. Liu, Y.W. Wen, H.Y. Lv, L. Pan, J. Shi, X.F. Tang, “Thermoelectric Properties of Ultrasmall Single-Wall Carbon Nanotubes”, Journal of Physical. Chemistry. C,115 (2011)21996[PDF]
  18.  L. Pan, H.J. Liu, Y.W. Wen, X.J. Tan, H.Y. Lv, J. Shi, X.F.Tang, “First-principles study of monolayer and bilayer honeycomb structures of group-IV elements and their binary
    compounds
    ”, Physics Letters A, 375(2011) 614 . [PDF]
  19. B. Shan*, and K. Cho  “Oxygen Dissociation on Nitrogen-doped Single Wall Nanotube: A First-principles StudyChemical Physics Letters, 492(2010)131  [PDF]
  20. N. Kapur, J. Hyun, B. Shan, J.B. Nicholas, K. Cho “Ab-Initio Study of CO Hydrogenation to Oxygenates on Reduced Rh Terraces and Stepped Surfaces Journal of Physical Chemistry C, 114(2010)10171  [PDF]
  21. C Gong, G Lee, W Wang, B. Shan, E. M. Vogel, R. M. Wallace, and K. Cho “First-Principles and Quantum Transport Studies of Metal-Graphene End Contacts Mater. Res. Soc. Symp. Proc, Vol. 1259(2010) S14-35  [PDF]
  22. Y.W. Wen, H.J. Liu, X.J. Tan, L. Pan, J. Shi, “First-principles study of alkali-atom doping in a series of zigzag and armchair carbon nanotubes”, Journal of Applied. Physics,107(2010)034312 [PDF]
  23.  Y.W. Wen, H. J. Liu, L. Miao, Y. Hu, “Theoretical study of alkali atom doped outside 4 Å carbon nanotubes”,10(2010)5399 [PDF]
  24.  Y.W. Wen, H.J. Liu, X.J. Tan, L. Pan, J. Shi, “Energetics of Stone-Wales defects in 4 Å carbon nanotubes”,  Journal. Nanoscience and Nanotechnology,10(2010)2332 [PDF]
  25.  H.Y. Lv, H.J. Liu, L. Pan, Y.W. Wen, X.J. Tan, J. Shi, X.F. Tang, “Enhanced thermoelectric performance of (Sb0.75Bi0.25)2Te3 compound from first-principles calculations”, Applied Physical Letters,96(2010)142101[PDF]
  26.  H.Y. Lv, H.J. Liu, L. Pan, Y.W. Wen, X.J. Tan, J. Shi, X.F. Tang, “Structural, electronic, and thermoelectric properties of BiSb nanotubes”, Journal of Physical  Chemistry C, 114 (2010)21234[PDF]
  27.  L. Pan, H.J. Liu, Y.W. Wen, X.J. Tan, H.Y. Lv, J. Shi, “Energetics and electronic properties of small diameter Si and Ge nanotubes”, Journal of Computational and Theoretical  Nanoscience, 7(2010) 1935[PDF]
  28. B. Shan*, L. Wang, S. Yang, Y. Zhao, J. Hyun, J.B. Nicholas and K. Cho “First-principles-based embedded atom method for PdAu nanoparticles”, Physical Review B, 80 (2009) 035404  [PDF]
  29. B. Shan*, Y. Zhao, J. Hyun, N. Kapur, J.B. Nicholas and K. Cho*Coverage Dependent CO Adsorption Energies from First-Principles Journal of Physical Chemistry C, 113 (2009) 6088  [PDF]
  30. B. Shan*, N. Kapur, J. Hyun, L. Wang, J.B. Nicholas, and K. Cho*  CO-Coverage-Dependent Oxygen Dissociation on Pt(111) Surface Journal of Physical Chemistry C, 113 (2009) 710  [PDF]
  31. B. Shan*, J. Hyun, N. Kapur, S. Yang, J.B. Nicholas and K. Cho “Monte-Carlo Simulations of PdAu Bimetallic Alloy Surface under Realistic CO Coverage”, Mater. Res. Soc. Symp. Proc, Vol. 1177(2009) Z02-06  [PDF]
  32. X. Hao, B. Shan, J. Hyun, N. Kapur, K. Fujdala, T. Truex and K. Cho “Experimental and Theoretical Study of CO Oxidation on PdAu Catalysts with NO Pulse Effects”, Topics in Catalysis, 1022-5528 (2009)  [PDF]
  33. Y.W. Wen, H.J. Liu, L. Miao, L. Pan, J. Shi, “Electronic and electrochemical properties of Li-doped carbon nanotube-zeolite complex”, Physical Chemistry Chemical. Physics, 11(2009)632[PDF]
  34.  L. Miao, H.J. Liu, Y.W. Wen, X. Zhou, C.Z. Hu, J. Shi, “Binding energies and electronic properties of hydrogen adsorptions on 4-Å carbon nanotubes”,Journal of Computational and Theoretical Nanoscience, 6 (2009) 369[PDF]
  35. B. Shan*, L. Wang, J. Hyun, S. Yang, Y. Zhao, and J.B. Nicholas  Dissociative Adsorption of O2 on Clean and CO-precovered Pt Surfaces Mater. Res. Soc. Symp. Proc, Vol. 1084, (2008) S03-02  [PDF]
  36. B. Shan*, L. Wang, J. Hyun, S. Yang, Y. Zhao, and J.B. Nicholas  “CO Coverage Effects on Pt (111) from First-Principles Calculations” Mater. Res. Soc. Symp. Proc,Vol. 1084 (2008) S05-01  [PDF]
  37. Xirong Jiang, Rong Chen, Stacey F. Bent, “Spatial control over atomic layer deposition using microcontact-printed resists Surface and  Coatings. Technology, 21(2007)8799. [PDF]
  38. Bin Shan and Kyeongjae Cho “First-principles study of work functions of double-wall carbon nanotubesPhysical Review B, 73 (2006) 081401  [PDF]
  39. A. Nojeh, B. Shan, K. Cho, and R.F.W. Pease   “Ab initio Modeling of the Interaction of Electron Beams and Single-Walled Carbon NanotubesPhysical Review Letters, 96 (2006) 056802  [PDF]
  40. P. Leu, B. Shan, K. Cho  “Surface chemical control of the electronic structure of silicon nanowires: Density functional calculations Physical Review B, 73 (2006) 195320  [PDF]
  41. Rong Chen, Stacey F. Bent, “Chemistry for positive pattern transfer by area-selective atomic layer deposition” Advanced. Materials18(2006)1086. [PDF]
  42. Rong Chen, Stacey F. Bent, “Highly stable monolayer resists for atomic layer deposition on germanium and silicon Chemistry of Materials, 18(2006)3733 [PDF]
  43. Bin Shan and Kyeongjae Cho “First-Principles Study of Band Gap Change in Deformed NanotubesApplied Physics Letters, 87 (2005) 173109  [PDF]
  44. Bin Shan and Kyeongjae Cho   “First Principles Study of Work Functions of Single Wall Carbon NanotubesPhysical Review Letters, 94 (2005) 236602  [PDF]
  45. Rong Chen, Hyoungsub Kim, Paul C. McIntyre, David W. Porter, Stacey F. Bent, “Achieving area-selective atomic layer deposition on patterned substrates by selective surface modification  Applied Physics Letters, 86(2005)191910. [PDF]
  46. Rong Chen, Hyoungsub Kim, Paul C. McIntyre, Stacey F. Bent, “Investigation of self-assembled monolayers as deactivating agents for atomic layer deposition of HfO2 high-k gate dielectric” Chemistry of Materials, 17(2005)536. [PDF]
  47. Bin Shan and Kyeongjae Cho  “Ab initio study of Schottky barriers at metal-nanotube contactsPhysical Review B, 70 (2004) 233405  [PDF]
  48. Rong Chen, Hyoungsub Kim, Paul C. McIntyre, Stacey F. Bent, “Self-assembled monolayer resist for atomic layer deposition of HfO2 and ZrO2 high-k gate dielectrics”  Applied Physics Letters, 84(2004)4017 [PDF]
  49. Yuhui Cheng, Lei Liu, Yao Fu, Rong Chen, Xiaosong Li, Qingxiang Guo, “Counterion effects on the cation-pi interaction between alkaline earth cations and benzene”, Journal of  Physical  Chemistry. A, 106(2002)11215 [PDF]
  50. Lei Liu, Yuhui Cheng, Yao Fu, Rong Chen, Qingxiang Guo, “The nonpolar resonance effects and the non-hammett behaviors”, Journal of  Chemical Information ang  Computer,Science 4220021164 [PDF]
  51. Rong Chen, Yuhui Cheng, Lei Liu, Xiaosong Li, Qingxiang Guo, “Pi-type and sigma-type cation-pi complexes of atomic cations”, Research on Chemistry Intermediats, 28(2002)41 [PDF]
  52. Rong Chen, Kechun Zhang, Lei Liu, Xiaosong Li, Qingxiang Guo, “Substituent effects in X-C C-H center dot center dot center dot NH3 (or OH2, FH) hydrogen bonding”, Chemical. Physics. Letters, 338(2001) 61 [PDF]
  53. Rong Chen, Kechun Zhang, Lei Liu, Qingxiang Guo, “A quantum chemistry study on the structure and properties of a novel stable strained cyclophane”,  Research on Chemistry. Intermediats, 27(2001)911 [PDF]