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DMol3 Scientific References - 2018

  1. Peng Zhang et al.,
    Size effect of oxygen reduction reaction on nitrogen-doped graphene quantum dots,
    RSC Advances 8 (2018) 531-536 ( abstract )
  2. Quan Liu, Caibin Zhao, Guanghui Tian and Hongguang Ge,
    Changing molecular conjugation with a phenazine acceptor for improvement of small molecule-based organic electronic memory performance,
    RSC Advances 8 (2018) 805-811 ( abstract )
  3. Wenchuan Lai et al.,
    Radical mechanism of a nucleophilic reaction depending on a two-dimensional structure,
    Physical Chemistry Chemical Physics 20 (2018) 489-497 ( abstract )
  4. Ryo Hamai et al.,
    Structural effects of phosphate groups on apatite formation in a copolymer modified with Ca2+ in a simulated body fluid,
    Journal of Materials Chemistry B 6 (2018) 174-182 ( abstract )
  5. Jing Wang et al.,
    Influence of oxygen-containing groups of activated carbon aerogels on copper/activated carbon aerogels catalyst and synthesis of dimethyl carbonate,
    Journal of Materials Science 53 (2018) 1833-1850 ( abstract )
  6. Liang Huang et al.,
    Preparation of Rh/Ag bimetallic nanoparticles as effective catalyst for hydrogen generation from hydrolysis of KBH4,
    Nanotechnology 29 (2018) 044002 ( abstract )
  7. Hao-Hao Zhu, Xiao-Juan Ye, Chun-Sheng Liu, Xiao-Hong Yan,
    Monolayer Cu2Si as a potential gas sensor for NOx and COx (x=1, 2): A first-principles study,
    Surface Science 668 (2018) 42-46 ( abstract )
  8. Omar Faye, Ubong Eduok, Jerzy Szpunar, Almoustapha Samoura, Aboubaker Beye,
    H2S adsorption and dissociation on NH-decorated graphene: A first principles study,
    Surface Science 668 (2018) 100-106 ( abstract )
  9. Na Jin, Yanqing Yang, Xian Luo, Shuai Liu, Pengtao Li,
    Theoretical investigation on the adsorption and dissociation behaviors of TiCl4 on pyrolytic carbon surface,
    Applied Surface Science 427 (2018) 156-165 ( abstract )
  10. T.T. Li, C. He, W.X. Zhang,
    Electric field improved the sensitivity of CO on substitutionally doped antimonene,
    Applied Surface Science 427 (2018) 388-395 ( abstract )
  11. Liu Zhong et al.,
    DFT study on Al-doped defective graphene towards adsorption of elemental mercury,
    Applied Surface Science 427 (2018) 547-553 ( abstract )
  12. Tong Zhang et al.,
    Electric-field controlled capture or release of phosgene molecule on graphene-based materials: First principles calculations,
    Applied Surface Science 427 (2018) 1019-1026 ( abstract )
  13. Yanping Chen, Hongwei Qin, Jifan Hu,
    CO sensing properties and mechanism of Pd doped SnO2 thick-films,
    Applied Surface Science 428 (2018) 207-217 ( abstract )
  14. Jiang-Tao Liu, Ming-Fei Wang, Zhi-Hua Gao, Zhi-Jun Zuo, Wei Huang,
    The role of catalysts in the decomposition of phenoxy compounds in coal: A density functional theory study,
    Applied Surface Science 428 (2018) 541-548 ( abstract )
  15. Minmin Guo et al.,
    The adsorptions of fixed groups −CN, −NH2, −SH, −OH and −COOH of dye molecules on stoichiometric, oxygen vacancy and Pt-doped SnO2 (110) surfaces,
    Applied Surface Science 428 (2018) 851-860 ( abstract )
  16. Luchana L. Yusup, Jae-Min Park, Tirta R. Mayangsari, Young-Kyun Kwon, Won-Jun Lee,
    Surface reaction of silicon chlorides during atomic layer deposition of silicon nitride,
    Applied Surface Science 432 (2018) 127-131 ( abstract )
  17. Gongwei Xiao, Weigen Chen, Shangyi Peng, Chutian Yu, Zikai Jiang,
    Competitive adsorption of gases dissolved in transformer oil on Co-doped ZnO (0 0 0 1) surface,
    Computational Materials Science 142 (2018) 72-81 ( abstract )
  18. Eliceo Sosa, Hongbo Liu,
    Oxygen adsorption on Pt-Pd nanoclusters by DFT and ab initio atomistic thermodynamics,
    Journal of Alloys and Compounds 735 (2018) 643-653 ( abstract )
  19. Meijun Li et al.,
    Fractionation of dibenzofurans during subsurface petroleum migration: Based on molecular dynamics simulation and reservoir geochemistry,
    Organic Geochemistry 115 (2018) 220-232 ( abstract )
  20. Saisai Xia et al.,
    Ultrathin MoS2 nanosheets tightly anchoring onto nitrogen-doped graphene for enhanced lithium storage properties,
    Chemical Engineering Journal 332 (2018) 431-439 ( abstract )
  21. Jing Xu, Sheng Guo, Fei Hou, Jing Li andLianming Zhao,
    Methanol oxidation on the PtPd(111) alloy surface: A density functional theory study,
    International Journal of Quantum Chemistry 118 (2018) e25491 ( abstract )
  22. Farideh Pahlavan, Masoumeh Mousavi, Albert M. Hung, Elham H. Fini,
    Characterization of oxidized asphaltenes and the restorative effect of a bio-modifier,
    Fuel 212 (2018) 593-604 ( abstract )
  23. Biswajit Roy et al.,
    Ground state charge transfer complex formation of some metalloporphyrins with aromatic solvents: Further theoretical and experimental investigations,
    Spectrochimica Acta Part A 188 (2018) 311-317 ( abstract )
  24. Maojiang Song, Fei Yang, Liping Liu, Caixia Su,
    Research on differences between 2-(2'-pyridyl)benzimidazole and 2-(4'-pyridyl)benzimidazole based on terahertz time-domain spectroscopy,
    Spectrochimica Acta Part A 191 (2018) 125-133 ( abstract )
  25. Qingxiao Zhou et al.,
    DFT study on the adsorption sensitivity of graphane doped with Cr and Mn toward H2CO molecule,
    Physica E: Low-dimensional Systems and Nanostructures 95 (2018) 16-21 ( abstract )
  26. Qingxiao Zhou et al.,
    DFT study of the adsorption of 2, 3, 7, 8-tetrachlorodibenzofuran (TCDF) on vacancy-defected graphene doped with Mn and Fe,
    Current Applied Physics 18 (2018) 61-67 ( abstract )
  27. Xin Chen, Junbo Chang, Qiang Ke,
    Probing the activity of pure and N-doped fullerenes towards oxygen reduction reaction by density functional theory,
    Carbon 126 (2018) 53-57 ( abstract )
  28. Huilong Dong, Yujin Ji, Tingjun Hou, Youyong Li,
    Two-dimensional siligraphenes as cathode catalysts for nonaqueous lithium-oxygen batteries,
    Carbon 126 (2018) 580-587 ( abstract )
  29. Jianbo Hu, Yang Liu, Jing Liu, Chenkai Gu, Dawei Wu,
    High CO2 adsorption capacities in UiO type MOFs comprising heterocyclic ligand,
    Microporous and Mesoporous Materials 256 (2018) 25-31 ( abstract )
  30. Mingzhi Su, Ning Du, Hongshan Chen,
    Study on the Geometric and Electronic Structures of AlnSim(n = 3, 4, 5; m = 1, 2, 3, 4) Clusters,
    Journal of Cluster Science 29 (2018) 141-150 ( abstract )
  31. Ke Huang et al.,
    Gold nanoclusters immobilized paper for visual detection of zinc in whole blood and cells by coupling hydride generation with headspace solid phase extraction,
    Sensors and Actuators B 255 (2018) 1631-1639 ( abstract )
  32. Xicun Zhang, Wei Shi, Xin Chen, Zhengfeng Xie,
    Isocyano-functionalized, 1,8-naphthalimide-based chromophore as efficient ratiometric fluorescence probe for Hg2+ in aqueous medium Sensors and Actuators B 255 (2018) 3074-3084 ( abstract )
  33. Ya Xiong et al.,
    Ultra-sensitive NH3 sensor based on flower-shaped SnS2 nanostructures with sub-ppm detection ability,
    Journal of Hazardous Materials 341 (2018) 159-167 ( abstract )
  34. Zhen Dong et al.,
    Polymorphism in the self-assembled nanostructures of a tris(phthalocyaninato) europium derivative: Phase-dependent semiconducting and NO2 sensing behaviour,
    Organic Electronics 53 (2018) 127-134 ( abstract )
  35. Ahmad Irfan, Abdullah G. Al-Sehemi, Aijaz Rasool Chaudhry, Shabbir Muhammad,
    The structural, electro-optical, charge transport and nonlinear optical properties of oxazole (4Z)-4-Benzylidene-2-(4-methylphenyl)-1,3-oxazol-5(4H)-one derivative,
    Journal of King Saud University - Science 30 (2018) 75-82 ( abstract )

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