BIOVIA Materials Studio

Solve key materials and chemical research problems with an integrated, multi-scale modeling environment that delivers a complete range of simulation methods.

DMol3 Scientific References - 2016

  1. Thuc Hue Ly et al.,
    Misorientation-angle-dependent electrical transport across molybdenum disulfide grain boundaries,
    Nature Communications 7 (2016) 10426 ( abstract )
  2. You-Gui Huang et al.,
    Superior thermoelasticity and shape-memory nanopores in a porous supramolecular organic framework,
    Nature Communications 7 (2016) 11564 ( abstract )
  3. Jianping Ji et al.,
    Two-dimensional antimonene single crystals grown by van der Waals epitaxy,
    Nature Communications 7 (2016) 13352 ( abstract )
  4. Thomas J. Simmons et al.,
    Folding of xylan onto cellulose fibrils in plant cell walls revealed by solid-state NMR,
    Nature Communications 7 (2016) 13902 ( abstract )
  5. Tao Zhang et al.,
    Twinned growth behaviour of two-dimensional materials,
    Nature Communications 7 (2016) 13911 ( abstract )
  6. Samuel G. Duyker, Vanessa K. Peterson, Gordon J. Kearley, Andrew J. Studer & Cameron J. Kepert,
    Extreme compressibility in LnFe(CN)6 coordination framework materials via molecular gears and torsion springs,
    Nature Chemistry 8 (2016) 270-275 ( abstract )
  7. Yiming Li et al.,
    Cubic to tetragonal phase transition of Tm3+ doped nanocrystals in oxyfluoride glass ceramics,
    AIP Advances 6 (2016) 025001 ( abstract )
  8. Xiaohong Jiang et al.,
    Study on aggregation and electric properties in the micro-region of functionalized dithieno[2, 3-b: 3', 2'-d]thiophene (DTT) oligomers,
    AIP Advances 6 (2016) 075214 ( abstract )
  9. Jingjing Zhang et al.,
    The first-principles study of Al12X (X = Sc-Zn) clusters and their adsorption of H, O and N,
    AIP Advances 6 (2016) 075312 ( abstract )
  10. Yongliang Yong, Qingxiao Zhou, Xiaohong Li and Shijie Lv,
    The H60Si6C54 heterofullerene as high-capacity hydrogen storage medium,
    AIP Advances 6 (2016) 075321 ( abstract )
  11. Yuehua Dai, Zhiyong Pan, Feifei Wang and Xiaofeng Li,
    Oxygen vacancy effects in HfO2-based resistive switching memory: First principle study,
    AIP Advances 6 (2016) 085209 ( abstract )
  12. Xin Tan, Hassan A. Tahini and Sean C. Smith,
    Materials design for electrocatalytic carbon capture,
    APL Materials 4 (2016) 053202 ( abstract )
  13. B. Zheng et al.,
    Diffusion as a function of guest molecule length and functionalization in flexible metal-organic frameworks,
    Materials Horizons 3 (2016) 355-361 ( abstract )
  14. Shinya Furukawa, Katsuya Takahashi and Takayuki Komatsu,
    Well-structured bimetallic surface capable of molecular recognition for chemoselective nitroarene hydrogenation,
    Chemical Science 7 (2016) 4476-4484 ( abstract )
  15. Xiaogang Yang and Dongpeng Yan,
    Long-afterglow metal-organic frameworks: reversible guest-induced phosphorescence tunability,
    Chemical Science 7 (2016) 4519-4526 ( abstract )
  16. Prajna Mukherjee, Bikash C. Gupta and Puru Jena,
    Magnetic properties of bimetallic clusters composed of Gd and transition metals,
    Journal of Applied Physics 119 (2016) 074301 ( abstract )
  17. Y. R. Tang, Y. Zhang and J. X. Cao,
    Modulating the band gap of a boron nitride bilayer with an external electric field for photocatalyst,
    Journal of Applied Physics 119 (2016) 195303 ( abstract )
  18. Zhi-Jing Wei, Hui-Yan Zhao, Jing Wang and Ying Liu,
    Wide band gap carbon allotropes: Inspired by zeolite-nets,
    Journal of Applied Physics 120 (2016) 165101 ( abstract )
  19. Shih-Jye Sun, Po-Yu Yang, Shin-Pon Ju, and Zhu-Min Lai,
    Electronic and structural properties of ultrathin germanium nanowires by density functional theory calculations,
    Journal of Applied Physics 120 (2016) 195701 ( abstract )
  20. Akira Kusaba et al.,
    Advances in modeling semiconductor epitaxy: Contributions of growth orientation and surface reconstruction to InN metalorganic vapor phase epitaxy,
    Applied Physics Express 9 (2016) 125601 ( abstract )
  21. Abdullah Al-Mahboob and Jerzy T. Sadowski,
    Interface energetics in zinc phthalocyanine growth on Ag(100),
    Physical Review B 93 (2016) 085413 ( abstract )
  22. R. V. Pisarev et al.,
    Lattice dynamics and a magnetic-structural phase transition in the nickel orthoborate Ni3(BO3)2,
    Physical Review B 93 (2016) 134306 ( abstract )
  23. Hui-Lung Chen, Shin-Pon Ju, Ken-Huang Lin, Jia-Yun Li and Hsin-Tsung Chen,
    Investigation of mechanical properties and thermal stability of the thinnest tungsten nanowire by density functional theory,
    RSC Advances 6 (2016) 1158-1168 ( abstract )
  24. Yan Ma et al.,
    Characterization of the nucleation precursor (H2SO4-(CH3)2NH) complex: intra-cluster interactions and atmospheric relevance,
    RSC Advances 6 (2016) 5824-5836 ( abstract )
  25. Abhijit Dutta and Paritosh Mondal,
    Structural evolution, electronic and magnetic manners of small rhodium Rhn+/- (n = 2-8) clusters: a detailed density functional theory study,
    RSC Advances 6 (2016) 6946-6959 ( abstract )
  26. Quan Liu et al.,
    A salification-induced charge transfer effect for improving the resistive memory performance of azo derivative-based devices,
    RSC Advances 6 (2016) 10471-10477 ( abstract )
  27. FuChun Zhang, Rui Chen, Weihu Zhang and WeiBin Zhang,
    A Ti-decorated boron monolayer: a promising material for hydrogen storage,
    RSC Advances 6 (2016) 12925-12931 ( abstract )
  28. Shelaka Gupta, Rishabh Arora, Nishant Sinha, Md. Imteyaz Alama and M. Ali Haider,
    Mechanistic insights into the ring-opening of biomass derived lactones,
    RSC Advances 6 (2016) 12932-12942 ( abstract )
  29. Kefeng Xie, Bochao Zhu, Renwei Xu, Jingcheng Xu and Peng Liu,
    Periodic DFT study of the donor interactions with the MgCl2 surface in the Ziegler-Natta catalytic system,
    RSC Advances 6 (2016) 13137-13144 ( abstract )
  30. E. Chigo-Anota, M. Acosta Alejandro, A. Bautista Hernandez, J. J. Soancatl Torres and M. Castro,
    Long range corrected-wPBE based analysis of the H2O adsorption on magnetic BC3 nanosheets,
    RSC Advances 6 (2016) 20409-20421 ( abstract )
  31. Jittima Meeprasert, Anchalee Junkaew, Nawee Kungwan, Bavornpon Jansang and Supawadee Namuangruk,
    A Cr-phthalocyanine monolayer as a potential catalyst for NO reduction investigated by DFT calculations,
    RSC Advances 6 (2016) 20500-20506 ( abstract )
  32. Liuyong Hu et al.,
    Significant enhancement of photodetector performance by subtle changes in the side chains of dithienopyrrole-based polymers,
    RSC Advances 6 (2016) 22494-22499 ( abstract )
  33. Yongliang Yong et al.,
    Adsorption of gas molecules on Gd@Aun (n = 14, 15) clusters and their implication for molecule sensors,
    RSC Advances 6 (2016) 26809-26816 ( abstract )
  34. Yanyu Lei et al.,
    High stability of the He atom confined in a U@C60 fullerene,
    RSC Advances 6 (2016) 29288-29293 ( abstract )
  35. Huijuan Luo et al.,
    Novel insights into L-cysteine adsorption on transition metal doped graphene: influences of the dopant and the vacancy,
    RSC Advances 6 (2016) 29830-29839 ( abstract )
  36. Xiu-Qiu Peng et al.,
    Hydration of oxalic acid-ammonia complex: atmospheric implication and Rayleigh-scattering properties,
    RSC Advances 6 (2016) 46582-46593 ( abstract )
  37. Wenling Feng et al.,
    Theoretical studies on the spin trapping of the 2-chloro-5-hydroxy-1,4-benzoquinone radical by 5,5-dimethyl-1-pyrroline N-oxide (DMPO): the identification of the C-O bonding spin adduct,
    RSC Advances 6 (2016) 48099-48108 ( abstract )
  38. Masoumeh Mousavi, Farideh Pahlavan, Daniel Oldham, Tahereh Abdollahi and Ellie H. Fini,
    Alteration of intermolecular interactions between units of asphaltene dimers exposed to an amide-enriched modifier,
    RSC Advances 6 (2016) 53477-53492 ( abstract )
  39. Wenping Zeng, Jian Tang, Pu Wang and Yong Pei,
    Density functional theory (DFT) studies of CO oxidation reaction on M13 and Au18M clusters (M = Au, Ag, Cu, Pt and Pd): the role of co-adsorbed CO molecule,
    RSC Advances 6 (2016) 55867-55877 ( abstract )
  40. G. S. Ourique et al.,
    A quantum chemistry investigation of a potential inhibitory drug against the dengue virus,
    RSC Advances 6 (2016) 56562-56570 ( abstract )
  41. Chun-Sheng Liu, Xiao-Juan Ye, Xiangfu Wang and Xiaohong Yan,
    Metalized B40 fullerene as a novel material for storage and optical detection of hydrogen: a first-principles study,
    RSC Advances 6 (2016) 56907-56912 ( abstract )
  42. Nayan Roy et al.,
    A highly efficient and selective coumarin based fluorescent probe for colorimetric detection of Fe3+ and fluorescence dual sensing of Zn2+ and Cu2+,
    RSC Advances 6 (2016) 63837-63847 ( abstract )
  43. Yanping Huang, Xiuqin Dong and Yingzhe Yu,
    Surface carbon species formation from ethylene decomposition on Pd(100): a first-principles-based kinetic Monte Carlo study,
    RSC Advances 6 (2016) 65349-65354 ( abstract )
  44. Luchana L. Yusup et al.,
    Reactivity of different surface sites with silicon chlorides during atomic layer deposition of silicon nitride,
    RSC Advances 6 (2016) 68515-68524 ( abstract )
  45. Giuseppe F. Brunello et al.,
    Interactions of Pt nanoparticles with molecular components in polymer electrolyte membrane fuel cells: multi-scale modeling approach,
    RSC Advances 6 (2016) 69670-69676 ( abstract )
  46. Q. G. Jiang et al.,
    Defections induced hydrogenation of silicene: a density functional theory calculation study,
    RSC Advances 6 (2016) 69861-69868 ( abstract )
  47. Singaravelu Chandra Mohan, Debajyoti Bhattacharjee, Ramesh Chandra Deka and Kandasamy Jothivenkatachalam,
    Combined experimental and theoretical investigations on the encapsulation of nickel(II)tet-a complex in zeolite Y and its photocatalytic activity,
    RSC Advances 6 (2016) 71214-71222 ( abstract )
  48. M. A. Migahed, E. G. Zaki and M. M. Shaban,
    Corrosion control in the tubing steel of oil wells during matrix acidizing operations,
    RSC Advances 6 (2016) 71384-71396 ( abstract )
  49. Nan Wang et al.,
    Two-dimensional iron–tetracyanoquinodimethane (Fe–TCNQ) monolayer: an efficient electrocatalyst for the oxygen reduction reaction,
    RSC Advances 6 (2016) 72952-72958 ( abstract )
  50. Jessica Veliscek-Carolan, Tracey L. Hanley and Katrina A. Jolliffe,
    The impact of structural variation in simple lanthanide binding peptides,
    RSC Advances 6 (2016) 75336-75346 ( abstract )
  51. Joel Antunez-Garcia et al.,
    DFT study of composites formed by M2 metallic clusters (M = Ni, Cu, Fe and Au) embedded in faujasite,
    RSC Advances 6 (2016) 79160-79165 ( abstract )
  52. Wenhong Yang, Zhifeng Ma and Wen-Hua Sun,
    Modeling study on the catalytic activities of 2-imino-1,10-phenanthrolinylmetal (Fe, Co, and Ni) precatalysts in ethylene oligomerization,
    RSC Advances 6 (2016) 79335-79342 ( abstract )
  53. Nan Wang, Yuejie Liu, Jingxiang Zhao and Qinghai Cai,
    DFT-based study on the mechanisms of the oxygen reduction reaction on Co(acetylacetonate)2 supported by N-doped graphene nanoribbon,
    RSC Advances 6 (2016) 79662-79667 ( abstract )
  54. Xiaohui Yu, Huilong Dong, Lu Wang and Youyong Li,
    Strain effects on the electronic and transport properties of TiO2 nanotubes,
    RSC Advances 6 (2016) 80431-80437 ( abstract )
  55. Bruno L. Sousa et al.,
    Explaining RANKL inhibition by OPG through quantum biochemistry computations and insights into peptide-design for the treatment of osteoporosis,
    RSC Advances 6 (2016) 84926-84942 ( abstract )
  56. Wei-Song Hung et al.,
    Non-destructive means of probing a composite polyamide membrane for characteristic free volume, void, and chemical composition,
    RSC Advances 6 (2016) 85019-85025 ( abstract )
  57. Yongliang Yong et al.,
    C54Si6 heterofullerene as a potential gas sensor for CO, NO, and HCN detection,
    RSC Advances 6 (2016) 89080-89088 ( abstract )
  58. Qingxiao Zhou et al.,
    Influence of vacancy defects and 3d transition metal adatoms on the electronic and magnetic properties of graphene,
    RSC Advances 6 (2016) 92857-92861 ( abstract )
  59. Liang Gu, Huilong Dong, Zhe Sun, Youyong Li and Feng Yan,
    Spirocyclic quaternary ammonium cations for alkaline anion exchange membrane applications: an experimental and theoretical study,
    RSC Advances 6 (2016) 94387-94398 ( abstract )
  60. He Xu, Wei Chu, Wenjing Sun, Chengfa Jiang and Zhongqing Liu,
    DFT studies of Ni cluster on graphene surface: effect of CO2 activation,
    RSC Advances 6 (2016) 96545-96553 ( abstract )
  61. Tuhin S. Khan, Shelaka Gupta, Md. Imteyaz Alam and M. Ali Haider,
    Reactivity descriptor for the retro Diels–Alder reaction of partially saturated 2-pyrones: DFT study on substituents and solvent effects,
    RSC Advances 6 (2016) 101697-101706 ( abstract )
  62. Xiaoqin Tang et al.,
    Theoretical investigations of the small molecular acceptor materials based on oligothiophene – naphthalene diimide in organic solar cells,
    RSC Advances 6 (2016) 102159-102171 ( abstract )
  63. Hongwei Gao,
    A first principles investigation of the NO oxidation mechanism on Pt/γ-Al2O3,
    RSC Advances 6 (2016) 102914-102923 ( abstract )
  64. Peng Lv et al.,
    Tuning metal cluster catalytic activity with morphology and composition: a DFT study of O2 dissociation at the global minimum of PtmPdn (m + n = 5) clusters,
    RSC Advances 6 (2016) 104388-104397 ( abstract )
  65. Po-Yu Yang, Shin-Pon Ju, Zhu-Min Lai, Jin-Yuan Hsieh and Jenn-Sen Lin,
    The mechanical properties and thermal stability of ultrathin germanium nanowires,
    RSC Advances 6 (2016) 105713-105722 ( abstract )
  66. K. Ordon, A. Kassiba and M. Makowska-Janusik,
    Electronic, optical and vibrational features of BiVO4 nanostructures investigated by first-principles calculations,
    RSC Advances 6 (2016) 110695-110705 ( abstract )
  67. Alan O. Marron, Helen Chappell, Sarah Ratcliffe, Raymond E. Goldstein,
    A model for the effects of germanium on silica biomineralization in choanoflagellates,
    Journal of the Royal Society Interface 13 (2016) 20160485 ( abstract )
  68. Anu Saini, Aman K. K. Bhasin, Narinder Singh and Navneet Kaur,
    Development of a Cr(III) ion selective fluorescence probe using organic nanoparticles and its real time applicability,
    New Journal of Chemistry 40 (2016) 278-284 ( abstract )
  69. Wei Lv and Asegun Henry,
    Direct calculation of modal contributions to thermal conductivity via Green-Kubo modal analysis,
    New Journal of Physics 18 (2016) 013028 ( abstract )
  70. Benoit Grosjean et al.,
    Chemisorption of Hydroxide on 2D Materials from DFT Calculations: Graphene versus Hexagonal Boron Nitride,
    J. Phys. Chem. Lett. 7 (2016) 4695-4700 ( abstract )
  71. Amit Gupta, Vaishali Arunachalam, and Sukumaran Vasudevan,
    Liquid-Phase Exfoliation of MoS2 Nanosheets: The Critical Role of Trace Water,
    J. Phys. Chem. Lett. 7 (2016) 4884-4890 ( abstract )
  72. Chun-Yu Wang et al.,
    Bidirectional Interaction of Alanine with Sulfuric Acid in the Presence of Water and the Atmospheric Implication,
    J. Phys. Chem. A 120 (2016) 2357-2371 ( abstract )
  73. Michael J. Greschner et al.,
    A New Allotrope of Nitrogen as High-Energy Density Material,
    J. Phys. Chem. A 120 (2016) 2920-2925 ( abstract )
  74. Qi Liang Lu, Qi Quan Luo, Shou Guo Huang, Yi De Li, and Jian Guo Wan,
    Analysis of the Structures and Properties of (GaSb)n (n = 4-9) Clusters through Density Functional Theory,
    J. Phys. Chem. A 120 (2016) 4560-4564 ( abstract )
  75. Mohammednoor Altarawneh, Oday H. Ahmed, Zhong-Tao Jiang, and Bogdan Z. Dlugogorski,
    Thermal Recycling of Brominated Flame Retardants with Fe2O3,
    J. Phys. Chem. A 120 (2016) 6039-6047 ( abstract )
  76. Hui-Yan Zhao, Jing Wang, Ling-Yan Ai, and Ying Liu,
    Cu20Si12: A Hollow Cage Constituted of a Copper Dodecahedron and a Silicon Icosahedron,
    J. Phys. Chem. A 120 (2016) 6303-6308 ( abstract )
  77. Julien J. H. Cotelesage et al.,
    Insights into the Nature of the Chemical Bonding in Thiophene-2-thiol from X-ray Absorption Spectroscopy,
    J. Phys. Chem. A 120 (2016) 6929-6933 ( abstract )
  78. Ingrid J. Pickering et al.,
    Chemical Sensitivity of the Sulfur K-Edge X-ray Absorption Spectra of Organic Disulfides,
    J. Phys. Chem. A 120 (2016) 7279-7286 ( abstract )
  79. Xiaohong Yuan et al.,
    Combinatorial Vibration-Mode Assignment for the FTIR Spectrum of Crystalline Melamine: A Strategic Approach toward Theoretical IR Vibrational Calculations of Triazine-Based Compounds,
    J. Phys. Chem. A 120 (2016) 7427-7433 ( abstract )
  80. Hui-Hsu Gavin Tsai, Jia-Cheng Hu, Chun-Jui Tan, Yung-Ching Sheng, and Chih-Chiang Chiu,
    First-Principle Characterization of the Adsorption Configurations of Cyanoacrylic Dyes on TiO2 Film for Dye-Sensitized Solar Cells,
    J. Phys. Chem. A 120 (2016) 8813-8822 ( abstract )
  81. Anne M. Chaka,
    Ab Initio Thermodynamics and the Relationship between Octahedral Distortion, Lattice Structure, and Proton Substitution Defects in Malachite/Rosasite Group Endmember Pokrovskite Mg2CO3(OH)2,
    J. Phys. Chem. A 120 (2016) 10181-10195 ( abstract )
  82. Ai Suzuki et al.,
    Effect of the Titanium Nanoparticle on the Quantum Chemical Characterization of the Liquid Sodium Nanofluid,
    J. Phys. Chem. B 120 (2016) 3527-3539 ( abstract )
  83. Yuan Liu and Lars Ojamae,
    Raman and IR Spectra of Ice Ih and Ice XI with an Assessment of DFT Methods,
    J. Phys. Chem. B 120 (2016) 11043-11051 ( abstract )
  84. Ki Chang Kwon et al.,
    Effect of Amine-Based Organic Compounds on the Work-Function Decrease of Graphene,
    J. Phys. Chem. C 120 (2016) 1309-1316 ( abstract )
  85. Tian Duan, Riguang Zhang, Lixia Ling, and Baojun Wang,
    Insights into the Effect of Pt Atomic Ensemble on HCOOH Oxidation over Pt-Decorated Au Bimetallic Catalyst To Maximize Pt Utilization,
    J. Phys. Chem. C 120 (2016) 2234-2246 ( abstract )
  86. Takuya Kuwahara et al.,
    Origin of Chemical Order in a-SixCyHz: Density-Functional Tight-Binding Molecular Dynamics and Statistical Thermodynamics Calculations,
    J. Phys. Chem. C 120 (2016) 2615-2627 ( abstract )
  87. Jahyun Koo, Soonho Kwon, Na Rae Kim, Kihyun Shin, and Hyuck Mo Lee,
    Ethylenediamine-Enhanced Oxidation Resistivity of a Copper Surface during Water-Based Copper Nanowire Synthesis,
    J. Phys. Chem. C 120 (2016) 3334-3340 ( abstract )
  88. Ibukun Oluwoye, Mohammednoor Altarawneh, Jeff Gore, Henning Bockhorn, and Bogdan Z. Dlugogorski,
    Oxidation of Polyethylene under Corrosive NOx Atmosphere,
    J. Phys. Chem. C 120 (2016) 3766-3775 ( abstract )
  89. Pongthep Prajongtat, Dan R. Wargulski, Thomas Unold, and Thomas Dittrich,
    Photochemically Driven Modulated Charge Transfer at Local Contacts between CH3NH3PbI3 and Carboxylated Multiwalled Carbon Nanotubes,
    J. Phys. Chem. C 120 (2016) 3876-3881 ( abstract )
  90. Yang-Xin Yu,
    Prediction of Mobility, Enhanced Storage Capacity, and Volume Change during Sodiation on Interlayer-Expanded Functionalized Ti3C2 MXene Anode Materials for Sodium-Ion Batteries,
    J. Phys. Chem. C 120 (2016) 5288-5296 ( abstract )
  91. Niveen W. Assaf et al.,
    Interaction of Oxygen with α-Rhombohedral Boron (001) Surface,
    J. Phys. Chem. C 120 (2016) 5968-5979 ( abstract )
  92. Xiaohui Li et al.,
    Adsorption and Self-Assembly of the 2,3,5,6-Tetra(2'-pyridyl)pyrazine Nonplanar Molecule on a Au(111) Surface,
    J. Phys. Chem. C 120 (2016) 6039-6049 ( abstract )
  93. Hyesung An, Soonho Kwon, Hyunwoo Ha, Hyun You Kim, and Hyuck Mo Lee,
    Reactive Structural Motifs of Au Nanoclusters for Oxygen Activation and Subsequent CO Oxidation,
    J. Phys. Chem. C 120 (2016) 9292-9298 ( abstract )
  94. Xin Xiang et al.,
    Cr Effect on Hydrogen Interactions with Intrinsic Point Defects and Hydrogen Diffusion in α-Al2O3 as Tritium Permeation Barriers,
    J. Phys. Chem. C 120 (2016) 9535-9544 ( abstract )
  95. Mert Atilhan and Santiago Aparicio,
    Deep Eutectic Solvents on the Surface of Face Centered Cubic Metals,
    J. Phys. Chem. C 120 (2016) 10400-10409 ( abstract )
  96. Yiming Zou and Karin Larsson,
    Effect of Boron Doping on the CVD Growth Rate of Diamond,
    J. Phys. Chem. C 120 (2016) 10658-10666 ( abstract )
  97. Luis Fabian Pena et al.,
    Atomic Layer Deposition of Silicon Dioxide Using Aminosilanes Di-sec-butylaminosilane and Bis(tert-butylamino)silane with Ozone,
    J. Phys. Chem. C 120 (2016) 10927-10935 ( abstract )
  98. Adolfo Ferre-Vilaplana, Carlos Buso-Rogero, Juan M. Feliu, and Enrique Herrero,
    Cleavage of the C-C Bond in the Ethanol Oxidation Reaction on Platinum. Insight from Experiments and Calculations,
    J. Phys. Chem. C 120 (2016) 11590-11597 ( abstract )
  99. Francesca Tavazza and Lyle E. Levine,
    DFT Investigation of Early Stages of Nanoindentation in Ni,
    J. Phys. Chem. C 120 (2016) 13249-13255 ( abstract )
  100. Mukesh Sharma, Biraj Das, Galla V. Karunakar, Lanka Satyanarayana, and Kusum K. Bania,
    Chiral Ni-Schiff Base Complexes inside Zeolite-Y and Their Application in Asymmetric Henry Reaction: Effect of Initial Activation with Microwave Irradiation,
    J. Phys. Chem. C 120 (2016) 13563-13573 ( abstract )
  101. Neetu Kumari, M. Ali Haider, Manish Agarwal, Nishant Sinha, and Suddhasatwa Basu,
    Role of Reduced CeO2(110) Surface for CO2 Reduction to CO and Methanol,
    J. Phys. Chem. C 120 (2016) 16626-16635 ( abstract )
  102. Guoping Gao, Qiao Sun, and Aijun Du,
    Activating Catalytic Inert Basal Plane of Molybdenum Disulfide to Optimize Hydrogen Evolution Activity via Defect Doping and Strain Engineering,
    J. Phys. Chem. C 120 (2016) 16761-16766 ( abstract )
  103. Lu Wang et al.,
    Potential Application of Novel Boron-Doped Graphene Nanoribbon as Oxygen Reduction Reaction Catalyst,
    J. Phys. Chem. C 120 (2016) 17427-17434 ( abstract )
  104. Shideh Ahmadi, Xi Zhang, Yinyan Gong, Weiguang Zhu, and Chang Q. Sun,
    Catalytic and Magnetic Behaviors of Excessively Charged Silver, Copper, Platinum, and Rhodium Atomic Clusters,
    J. Phys. Chem. C 120 (2016) 17527-17536 ( abstract )
  105. Jianhua Hou, Kaixiong Tu, and Zhongfang Chen,
    Two-Dimensional Y2C Electride: A Promising Anode Material for Na-Ion Batteries,
    J. Phys. Chem. C 120 (2016) 18473-18478 ( abstract )
  106. Xiang Huang, Ren-Yu Tian, Xiao-Bao Yang, and Yu-Jun Zhao,
    Competition between Pauli Exclusion and H-Bonding: H2O and NH3 on Silicene,
    J. Phys. Chem. C 120 (2016) 19151-19159 ( abstract )
  107. Kenneth M. Benjamin et al.,
    Monte Carlo Simulation of Near- and Supercritical Hexane Fluid and Physisorption Phase Behavior,
    J. Phys. Chem. C 120 (2016) 21336-21343 ( abstract )
  108. Mohammednoor Altarawneh et al.,
    Conversion of NO into N2 over γ-Mo2N,
    J. Phys. Chem. C 120 (2016) 22270-22280 ( abstract )
  109. U. Kushan Wijewardena, Shirnece E. Brown, and Xiao-Qian Wang,
    Epoxy-Carbonyl Conformation of Graphene Oxides,
    J. Phys. Chem. C 120 (2016) 22739–22743 ( abstract )
  110. Guixia Li et al.,
    Theoretical Survey of the Thiophene Hydrodesulfurization Mechanism on Clean and Single-Sulfur-Atom-Modified MoP(001),
    J. Phys. Chem. C 120 (2016) 23009-23023 ( abstract )
  111. Wei Mao et al.,
    Molecular Nanocorrals on Si(111)-(7×7): Temperature-Dependent Site Selectivity,
    J. Phys. Chem. C 120 (2016) 24780-24788 ( abstract )
  112. Tetiana Lemishko, Susana Valencia, Fernando Rey, Monica Jimenez-Ruiz, and German Sastre,
    Inelastic Neutron Scattering Study on the Location of Brønsted Acid Sites in High Silica LTA Zeolite,
    J. Phys. Chem. C 120 (2016) 24904-24909 ( abstract )
  113. Xiao Wang et al.,
    Structures of Nanoalloy Clusters AunAln (n = 1–10) and the Growth Patterns to the Bulk Phase,
    J. Phys. Chem. C 120 (2016) 25588-25595 ( abstract )
  114. Ryan T. Anderson et al.,
    Direct Conversion of Hydride- to Siloxane-Terminated Silicon Quantum Dots,
    J. Phys. Chem. C 120 (2016) 25822-25831 ( abstract )
  115. Xiaorui Liu, Chengzhi Huang, and Ming Li,
    Theoretical Investigation on Porphyrin-Based Small Molecules as Donor Materials for Photovoltaic Applications,
    J. Phys. Chem. C 120 (2016) 27148-27158 ( abstract )
  116. Zhichao Liu, Weihua Zhu, and Heming Xiao,
    Surface-Induced Energetics, Electronic Structure, and Vibrational Properties of β-HMX Nanoparticles: A Computational Study,
    J. Phys. Chem. C 120 (2016) 27182-27191 ( abstract )
  117. Lixin Cai et al.,
    Supramolecular Self-Assembly of Hexaphenylbenzene Derivatives with Different Symmetry and Number of Carboxylic Acid at Liquid/Solid Interfaces,
    J. Phys. Chem. C 120 (2016) 27259-27267 ( abstract )
  118. Zhi-Jun Zuo, Xiao-Yu Gao, Pei-De Han, Shi-Zhong Liu, and Wei Huang,
    Density Functional Theory (DFT) and Kinetic Monte Carlo (KMC) Study of the Reaction Mechanism of Hydrogen Production from Methanol on ZnCu(111),
    J. Phys. Chem. C 120 (2016) 27500-27508 ( abstract )
  119. Zbigniew A. Dreger et al.,
    High-Pressure Structural Response of an Insensitive Energetic Crystal: 1,1-Diamino-2,2-dinitroethene (FOX-7),
    J. Phys. Chem. C 120 (2016) 27600-27607 ( abstract )
  120. Mohammed El Khalifi and Pierre-Emmanuel Lippens,
    First-Principles Investigation of the 57Fe Mossbauer Parameters of LiFePO4 and FePO4,
    J. Phys. Chem. C 120 (2016) 28375-28389 ( abstract )
  121. Yong Wang, Qingyuan Yang, Chongli Zhong, and Jinping Li,
    Graphene-like Poly(triazine imide) as N2-Selective Ultrathin Membrane for Postcombustion CO2 Capture,
    J. Phys. Chem. C 120 (2016) 28782-28788 ( abstract )
  122. Xin Chen, Junbo Chang, Huijun Yan, and Dingguo Xia,
    Boron Nitride Nanocages as High Activity Electrocatalysts for Oxygen Reduction Reaction: Synergistic Catalysis by Dual Active Sites,
    J. Phys. Chem. C 120 (2016) 28912-28916 ( abstract )
  123. Shota Ono, Kousei Tanikawa, Riichi Kuwahara and Kaoru Ohno,
    Relationship between cap structure and energy gap in capped carbon nanotubes,
    The Journal of Chemical Physics 145 (2016) 024702 ( abstract )
  124. Alireza Asiaee and Kenneth M. Benjamin,
    Molecular simulation of CO chemisorption on Co(0001) in presence of supercritical fluid solvent: A potential of mean force study,
    The Journal of Chemical Physics 145 (2016) 084506 ( abstract )
  125. Seiji Tsuzuki, Hideo Orita, and Naoki Sato,
    Intermolecular interactions of oligothienoacenes: Do S...S interactions positively contribute to crystal structures of sulfur-containing aromatic molecules?
    The Journal of Chemical Physics 145 (2016) 174503 ( abstract )
  126. Ting-Zheng Hou et al.,
    Design Principles for Heteroatom-Doped Nanocarbon to Achieve Strong Anchoring of Polysulfides for Lithium-Sulfur Batteries,
    Small 12 (2016) 3283-3291 ( abstract )
  127. Qingming Deng and Jiong Zhao,
    Triggering One-Dimensional Phase Transition with Defects at the Graphene Zigzag Edge,
    Nano Letters 16 (2016) 1244-1249 ( abstract )
  128. Jong Hoon Lee et al.,
    Electromechanical Properties and Spontaneous Response of the Current in InAsP Nanowires,
    Nano Letters 16 (2016) 6738-6745 ( abstract )
  129. Thuc Hue Ly et al.,
    Hyperdislocations in van der Waals Layered Materials,
    Nano Letters 16 (2016) 7807-7813 ( abstract )
  130. Wen Wu Xu, Yadong Li, Yi Gao and Xiao Cheng Zeng,
    Medium-sized Au40(SR)24 and Au52(SR)32 nanoclusters with distinct gold-kernel structures and spectroscopic features,
    Nanoscale 8 (2016) 1299-1304 ( abstract )
  131. Jing Xu, Xunwen Xiao, Ke Deng and Qingdao Zeng,
    Transformation of self-assembly of a TTF derivative at the 1-phenyloctane/HOPG interface studied by STM - from a nanoporous network to a linear structure,
    Nanoscale 8 (2016) 1652-1657 ( abstract )
  132. Po-Yu Yang, Shin-Pon Ju, Zhu-Min Lai, Jenn-Sen Lin and Jin-Yuan Hsieh,
    Understanding the carbon-monoxide oxidation mechanism on ultrathin palladium nanowires: a density functional theory study,
    Nanoscale 8 (2016) 2041-2045 ( abstract )
  133. Wen Wu Xu, Yadong Li, Yi Gao and Xiao Cheng Zeng,
    Unraveling a generic growth pattern in structure evolution of thiolate-protected gold nanoclusters,
    Nanoscale 8 (2016) 7396-7401 ( abstract )
  134. Feng Zhang et al.,
    Photoluminescent carbon quantum dots as a directly film-forming phosphor towards white LEDs,
    Nanoscale 8 (2016) 8618-8632 ( abstract )
  135. Navneet Singh Khetrapal et al.,
    Probing the structures of gold-aluminum alloy clusters AuxAly-: a joint experimental and theoretical study,
    Nanoscale 8 (2016) 9805-9814 ( abstract )
  136. Jing Wang, Hong-Man Ma and Ying Liu,
    Sc20C60: a volleyballene,
    Nanoscale 8 (2016) 11441-11444 ( abstract )
  137. Qiao Sun, Caixia Sun, Aijun Du, Shixue Dou and Zhen Li,
    In-plane graphene/boron-nitride heterostructures as an efficient metal-free electrocatalyst for the oxygen reduction reaction,
    Nanoscale 8 (2016) 14084-14091 ( abstract )
  138. Zebo Zheng et al.,
    Chemically-doped graphene with improved surface plasmon characteristics: an optical near-field study,
    Nanoscale 8 (2016) 16621-16630 ( abstract )
  139. Dewald P. van Heerden, Catharine Esterhuysen and Leonard J. Barbour,
    Elucidating the mechanism responsible for anomalous thermal expansion in a metal-organic framework,
    Dalton Transactions 45 (2016) 4141-4149 ( abstract )
  140. Shotaro Hiraide, Hideki Tanaka and Minoru T. Miyahara,
    Understanding gate adsorption behaviour of CO2 on elastic layer-structured metal-organic framework-11,
    Dalton Transactions 45 (2016) 4193-4202 ( abstract )
  141. Ian Dance,
    Mechanisms of the S/CO/Se interchange reactions at FeMo-co, the active site cluster of nitrogenase,
    Dalton Transactions 45 (2016) 14285-14300 ( abstract )
  142. Lili Liu, Yun Yang, Linping Li, Zhihua Yang and Shilie Pan,
    Pb2Bi2GaB3O11, a new congruent-melting galloborate containing two types of asymmetric cations with a moderate birefringence,
    Dalton Transactions 45 (2016) 18977-18983 ( abstract )
  143. Guang-Ning Liu et al.,
    A simultaneous disulfide bond cleavage, N,S-bialkylation/N-protonation and self-assembly reaction: syntheses, structures and properties of two hybrid iodoargentates with thiazolyl-based heterocycles,
    Dalton Transactions 45 (2016) 19062-19071 ( abstract )
  144. Meng Zhang et al.,
    Magnetic MoS2 pizzas and sandwiches with Mnn (n=1-4) cluster toppings and fillings: A first-principles investigation,
    Scientific Reports 6 (2016) 19504 ( abstract )
  145. X. P. Chen et al.,
    Functionalization-induced changes in the structural and physical properties of amorphous polyaniline: a first-principles and molecular dynamics study,
    Scientific Reports 6 (2016) 20621 ( abstract )
  146. Tianyu Xue et al.,
    R6G molecule induced modulation of the optical properties of reduced graphene oxide nanosheets for use in ultrasensitive SPR sensing,
    Scientific Reports 6 (2016) 21254 ( abstract )
  147. Kiarash Gordiz & Asegun Henry,
    Phonon Transport at Crystalline Si/Ge Interfaces: The Role of Interfacial Modes of Vibration,
    Scientific Reports 6 (2016) 23139 ( abstract )
  148. Peng Hu et al.,
    Control of Radiative Exciton Recombination by Charge Transfer Induced Surface Dipoles in MoS2 and WS2 Monolayers,
    Scientific Reports 6 (2016) 24105 ( abstract )
  149. Jing Wang, Zhi-Jing Wei, Hui-Yan Zhao & Ying Liu,
    Hollow Li20B60 Cage: Stability and Hydrogen Storage,
    Scientific Reports 6 (2016) 24500 ( abstract )
  150. Michael Mananghaya, Dennis Yu, Gil Nonato Santos & Emmanuel Rodulfo,
    Scandium and Titanium Containing Single-Walled Carbon Nanotubes for Hydrogen Storage: a Thermodynamic and First Principle Calculation,
    Scientific Reports 6 (2016) 27370 ( abstract )
  151. Jing Wang & Ying Liu,
    New Volleyballenes: Y20C60 and La20C60,
    Scientific Reports 6 (2016) 30875 ( abstract )
  152. Yujie Qiang et al.,
    Synergistic effect of tartaric acid with 2,6-diaminopyridine on the corrosion inhibition of mild steel in 0.5 M HCl,
    Scientific Reports 6 (2016) 33305 ( abstract )
  153. Zhi-Jun Zuo, Fen Peng & Wei Huang,
    Efficient Synthesis of Ethanol from CH4 and Syngas on a Cu-Co/TiO2 Catalyst Using a Stepwise Reactor,
    Scientific Reports 6 (2016) 34670 ( abstract )
  154. Hui Xia et al.,
    A RGB-Type Quantum Dot-based Sensor Array for Sensitive Visual Detection of Trace Formaldehyde in Air,
    Scientific Reports 6 (2016) 36794 ( abstract )
  155. S. Y. Wu, S. H. Wei, G. Q. Guo, J. G. Wang & L. Yang,
    Structural mechanism of the enhanced glass-forming ability in multicomponent alloys with positive heat of mixing,
    Scientific Reports 6 (2016) 38098 ( abstract )
  156. Alexander E Kobryn, Sergey Gusarov and Andriy Kovalenko,
    A closure relation to molecular theory of solvation for macromolecules,
    Journal of Physics: Condensed Matter 28 (2016) 404003 ( abstract )
  157. Elena Echeverria et al.,
    Semiconducting boron carbides with better charge extraction through the addition of pyridine moieties,
    Journal of Physics D: Applied Physics 49 (2016) 404003 ( abstract )
  158. Shigehisa Akine et al.,
    Synthesis, Ion Recognition Ability, and Metal-Assisted Aggregation Behavior of Dinuclear Metallohosts Having a Bis(Saloph) Macrocyclic Ligand,
    Inorganic Chemistry 55 (2016) 810-821 ( abstract )
  159. Satomi Ogura et al.,
    Antiferromagnetic Ordering in the Single-Component Molecular Conductor [Pd(tmdt)2],
    Inorganic Chemistry 55 (2016) 7709-7716 ( abstract )
  160. Subhadip Roy et al.,
    Two Polymorphic Forms of a Six-Coordinate Mononuclear Cobalt(II) Complex with Easy-Plane Anisotropy: Structural Features, Theoretical Calculations, and Field-Induced Slow Relaxation of the Magnetization,
    Inorganic Chemistry 55 (2016) 8502-8513 ( abstract )
  161. Sarah M. Castillo, Zhongjia Tang, Alexander P. Litvinchuk, and Arnold M. Guloy,
    Lattice Dynamics of the Rhombohedral Polymorphs of CaSi2,
    Inorganic Chemistry 55 (2016) 10203-10207 ( abstract )
  162. Cheng-Yang Yue et al.,
    Transition-Metal-Complex Cationic Dyes Photosensitive to Two Types of 2D Layered Silver Bromides with Visible-Light-Driven Photocatalytic Properties,
    Inorganic Chemistry 55 (2016) 12193-12203 ( abstract )
  163. Molin Zhou et al.,
    Visible-Light-Responsive Chalcogenide Photocatalyst Ba2ZnSe3: Crystal and Electronic Structure, Thermal, Optical, and Photocatalytic Activity,
    Inorganic Chemistry 55 (2016) 12783-12790 ( abstract )
  164. Panpan Li, Zhaoyu Jin, Jian Yang, Yong Jin, and Dan Xiao,
    Highly Active 3D-Nanoarray-Supported Oxygen-Evolving Electrode Generated From Cobalt-Phytate Nanoplates,
    Chemistry of Materials 28 (2016) 153-161 ( abstract )
  165. Javier Cepeda et al.,
    Scandium/Alkaline Metal-Organic Frameworks: Adsorptive Properties and Ionic Conductivity,
    Chemistry of Materials 28 (2016) 2519-2528 ( abstract )
  166. Shan Jin et al.,
    Two Electron Reduction: From Quantum Dots to Metal Nanoclusters,
    Chemistry of Materials 28 (2016) 7905-7911 ( abstract )
  167. Sindhu Seethamraju et al.,
    Million-Fold Decrease in Polymer Moisture Permeability by a Graphene Monolayer,
    ACS Nano 10 (2016) 6501-6509 ( abstract )
  168. Hiroaki Shimizu, Soichiro Matsunaga, Taro Yamada, Toshihide Kobayashi, and Maki Kawai,
    Formation of Ordered Phospholipid Monolayer on a Hydrophilically Modified Au(111) Substrate,
    ACS Nano 10 (2016) 7811-7820 ( abstract )
  169. Jianzhong Zheng et al.,
    Chirality-Discriminated Conductivity of Metal–Amino Acid Biocoordination Polymer Nanowires,
    ACS Nano 10 (2016) 8564-8570 ( abstract )
  170. Seema Pande et al.,
    Structural Evolution of Core–Shell Gold Nanoclusters: Aun (n = 42–50),
    ACS Nano 10 (2016) 10013-10022 ( abstract )
  171. Rocio Semino, Naseem A. Ramsahye, Aziz Ghoufi, and Guillaume Maurin,
    Microscopic Model of the Metal-Organic Framework/Polymer Interface: A First Step toward Understanding the Compatibility in Mixed Matrix Membranes,
    ACS Appl. Mater. Interfaces 8 (2016) 809-819 ( abstract )
  172. Hyunjin Kim et al.,
    Enhanced Electrochemical Stability of Quasi-Solid-State Electrolyte Containing SiO2 Nanoparticles for Li-O2 Battery Applications,
    ACS Appl. Mater. Interfaces 8 (2016) 1344-1350 ( abstract )
  173. Tianyu Feng et al.,
    Low-Cost Al2O3 Coating Layer As a Preformed SEI on Natural Graphite Powder To Improve Coulombic Efficiency and High-Rate Cycling Stability of Lithium-Ion Batteries,
    ACS Appl. Mater. Interfaces 8 (2016) 6512-6519 ( abstract )
  174. Yong Wang, Jinping Li, Qingyuan Yang, and Chongli Zhong,
    Two-Dimensional Covalent Triazine Framework Membrane for Helium Separation and Hydrogen Purification,
    ACS Appl. Mater. Interfaces 8 (2016) 8694-8701 ( abstract )
  175. Xin Tan, Hassan A. Tahini, Prasenjit Seal, and Sean C. Smith,
    First-Principle Framework for Total Charging Energies in Electrocatalytic Materials and Charge-Responsive Molecular Binding at Gas-Surface Interfaces,
    ACS Appl. Mater. Interfaces 8 (2016) 10897-10903 ( abstract )
  176. Kentaro Kawaguchi et al.,
    Atomistic Mechanisms of Chemical Mechanical Polishing of a Cu Surface in Aqueous H2O2: Tight-Binding Quantum Chemical Molecular Dynamics Simulations,
    ACS Appl. Mater. Interfaces 8 (2016) 11830-11841 ( abstract )
  177. Ffion Abraham et al.,
    Surface Energy and Work Function Control of AlOx/Al Surfaces by Fluorinated Benzylphosphonic Acids,
    ACS Appl. Mater. Interfaces 8 (2016) 11857-11867 ( abstract )
  178. Xiaoqing Lu et al.,
    Methanol Oxidation on Pt3Sn(111) for Direct Methanol Fuel Cells: Methanol Decomposition,
    ACS Appl. Mater. Interfaces 8 (2016) 12194-12204 ( abstract )
  179. Dong-won Choi et al.,
    A Study on the Growth Behavior and Stability of Molecular Layer Deposited Alucone Films Using Diethylene Glycol and Trimethyl Aluminum Precursors, and the Enhancement of Diffusion Barrier Properties by Atomic Layer Deposited Al2O3 Capping,
    ACS Appl. Mater. Interfaces 8 (2016) 12263-12271 ( abstract )
  180. Ming-Jun Sun, Xinrui Cao, and Zexing Cao,
    Si(C=C)4-Based Single-Crystalline Semiconductor: Diamond-like Superlight and Superflexible Wide-Bandgap Material for the UV Photoconductive Device,
    ACS Appl. Mater. Interfaces 8 (2016) 16551-16554 ( abstract )
  181. Jinming Luo, Xubiao Luo, Chengzhi Hu, John C. Crittenden, and Jiuhui Qu,
    Zirconia (ZrO2) Embedded in Carbon Nanowires via Electrospinning for Efficient Arsenic Removal from Water Combined with DFT Studies,
    ACS Appl. Mater. Interfaces 8 (2016) 18912-18921 ( abstract )
  182. Jae-Min Park, Se Jin Jang, Luchana L. Yusup, Won-Jun Lee, and Sang-Ick Lee,
    Plasma-Enhanced Atomic Layer Deposition of Silicon Nitride Using a Novel Silylamine Precursor,
    ACS Appl. Mater. Interfaces 8 (2016) 20865-20871 ( abstract )
  183. Hongliang Dai, Wenjing Yi, Ke Deng, Hua Wang, and Qingdao Zeng,
    Formation of Coronene Clusters in Concentration and Temperature Controlled Two-Dimensional Porous Network,
    ACS Appl. Mater. Interfaces 8 (2016) 21095-21100 ( abstract )
  184. Heetaek Park, Keeyoung Jung, Marjan Nezafati, Chang-Soo Kim, and Byoungwoo Kang,
    Sodium Ion Diffusion in Nasicon (Na3Zr2Si2PO12) Solid Electrolytes: Effects of Excess Sodium,
    ACS Appl. Mater. Interfaces 8 (2016) 27814-27824 ( abstract )
  185. Linxiu Cheng et al.,
    Temperature-Triggered Chiral Self-Assembly of Achiral Molecules at the Liquid–Solid Interface,
    ACS Appl. Mater. Interfaces 8 (2016) 32004-32010 ( abstract )
  186. Xin Tan, Hassan A. Tahini, and Sean C. Smith,
    Conductive Boron-Doped Graphene as an Ideal Material for Electrocatalytically Switchable and High-Capacity Hydrogen Storage,
    ACS Appl. Mater. Interfaces 8 (2016) 32815-32822 ( abstract )
  187. Seyedehsara Mosallanejad et al.,
    Formation of PCDD/Fs in Oxidation of 2-Chlorophenol on Neat Silica Surface,
    Environmental Science & Technology 50 (2016) 1412-1418 ( abstract )
  188. Hanzhong Jia et al.,
    Formation and Stabilization of Environmentally Persistent Free Radicals Induced by the Interaction of Anthracene with Fe(III)-Modified Clays,
    Environmental Science & Technology 50 (2016) 6310-6319 ( abstract )
  189. Niveen W. Assaf et al.,
    Formation of Environmentally Persistent Free Radicals on α-Al2O3,
    Environmental Science & Technology 50 (2016) 11094-11102 ( abstract )
  190. Toshiyuki Sasaki et al.,
    Construction of Chiral Polar Crystals from Achiral Molecules by Stacking Control of Hydrogen-Bonded Layers Using Type II Halogen Bonds,
    Crystal Growth & Design 16 (2016) 1626-1635 ( abstract )
  191. Jolanta Natalia Latosinska, Magdalena Latosinska, Marek Szafranski, Janez Seliger, and Veselko Zagar,
    Polymorphism and Thermal Stability of Natural Active Ingredients. 3,3'-Diindolylmethane (Chemopreventive and Chemotherapeutic) Studied by a Combined X-ray, 1H–14N NMR-NQR, Differential Scanning Calorimetry, and Solid-State DFT/3D HS/QTAIM/RDS Computational Approach,
    Crystal Growth & Design 16 (2016) 4336-4348 ( abstract )
  192. Jian Wang et al.,
    Oriented Klockmannite CuSe Nanoplates: Polylol Solution Synthesis and Its Application on a Inorganic–Organic Hybrid Photodetector,
    Crystal Growth & Design 16 (2016) 6250-6262 ( abstract )
  193. Edyta Pindelska et al.,
    Alkyl Spacer Length and Protonation Induced Changes in Crystalline Psychoactive Arylpiperazine Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies,
    Crystal Growth & Design 16 (2016) 6371-6380 ( abstract )
  194. M. Bezerra da Silva et al.,
    Structural, Electronic, and Optical Properties of Bulk Boric Acid 2A and 3T Polymorphs: Experiment and Density Functional Theory Calculations,
    Crystal Growth & Design 16 (2016) 6631-6640 ( abstract )
  195. Huazhe Yang, M. Babar Shahzad, Xiaoming Yu, Yang Qi,
    Influence mechanism of secondary gel technique on Bi-2212 superconducting phase: Gel model simulation and verification,
    Materials & Design 99 (2016) 115-119 ( abstract )
  196. KeJing Li, XinHua Yao, QingYi Shao,
    Geometric and Electronic Structures of Eu Atom-Doped (5.0)Boron Nitrogen Nanotube with Stone-Wales Defects: Density Functional Theory Studies,
    Journal of Superconductivity and Novel Magnetism 29 (2016) 1909-1915 ( abstract )
  197. Bingchun Xue et al.,
    A solid phase honey-like channel method for synthesizing urea-ammonium chloride cocrystals on industrial scale,
    Journal of Crystal Growth 442 (2016) 110-113 ( abstract )
  198. Zhi Li, Zhonghao Zhou, Hongbin Wang, Shengli Li, Zhen Zhao,
    First-principles study on stability, and growth strategies of small AlnZr (n=1-9) clusters,
    Journal of Crystal Growth 449 (2016) 22-26 ( abstract )
  199. Houqian Sun, Ning Xu,
    Structural and magnetic properties of Ti12M clusters (M=Sc to Zn),
    Journal of Physics and Chemistry of Solids 99 (2016) 92-99 ( abstract )
  200. Juan Ren et al.,
    Electronic structures and magnetic properties of rare-earth-atom-doped BNNTs,
    Frontiers of Physics 11 (2016) 118101 ( abstract )
  201. Nan Zhao, Qingzhu Zhang, Wenxing Wang,
    Heterogeneous reaction mechanism of gaseous HNO3 with solid NaCl: a density functional theory study,
    Frontiers of Environmental Science & Engineering 10 (2016) 3 ( abstract )
  202. Sathish Kumar Mudedla, Kanagasabai Balamurugan, Manoharan Kamaraj and Venkatesan Subramanian,
    Interaction of nucleobases with silicon doped and defective silicon doped graphene and optical properties,
    Physical Chemistry Chemical Physics 18 (2016) 295-309 ( abstract )
  203. Guikai Zhang et al.,
    Helium stability and its interaction with H in α-Al2O3: a first-principles study,
    Physical Chemistry Chemical Physics 18 (2016) 1649-1656 ( abstract )
  204. Qiaohong Li et al.,
    Carbon monoxide oxidation catalysed by defective palladium chloride: DFT calculations, EXAFS, and in situ DRIRS measurements,
    Physical Chemistry Chemical Physics 18 (2016) 2784-2791 ( abstract )
  205. Wenyan Zan, Wei Geng, Huanxiang Liu and Xiaojun Yao,
    Electric-field and strain-tunable electronic properties of MoS2/h-BN/graphene vertical heterostructures,
    Physical Chemistry Chemical Physics 18 (2016) 3159-3164 ( abstract )
  206. Shansheng Yu and Weitao Zheng,
    Fundamental insights into the electronic structure of zigzag MoS2 nanoribbons,
    Physical Chemistry Chemical Physics 18 (2016) 4675-4683 ( abstract )
  207. Huiying Zhang, Jingxiang Zhao and Qinghai Cai,
    Pyridine derivative/graphene nanoribbon composites as molecularly tunable heterogeneous electrocatalysts for the oxygen reduction reaction,
    Physical Chemistry Chemical Physics 18 (2016) 5040-5047 ( abstract )
  208. Yuejie Liu, Jingxiang Zhao and Qinghai Cai,
    Pyrrolic-nitrogen doped graphene: a metal-free electrocatalyst with high efficiency and selectivity for the reduction of carbon dioxide to formic acid: a computational study,
    Physical Chemistry Chemical Physics 18 (2016) 5491-5498 ( abstract )
  209. Xin Xiang et al.,
    An insight to the role of Cr in the process of intrinsic point defects in α-Al2O3,
    Physical Chemistry Chemical Physics 18 (2016) 6734-6741 ( abstract )
  210. Shaobin Tang, Weihua Wu and Jianping Yu,
    Interfacial interaction of Ag nanoparticles with graphene oxide supports for improving NH3 and NO adsorption: a first-principles study,
    Physical Chemistry Chemical Physics 18 (2016) 7797-7807 ( abstract )
  211. Yong Wang, Qingyuan Yang, Jinping Li, Jiangfeng Yang and Chongli Zhong,
    Exploration of nanoporous graphene membranes for the separation of N2 from CO2: a multi-scale computational study,
    Physical Chemistry Chemical Physics 18 (2016) 8352-8358 ( abstract )
  212. Lixia Ling, Zhongbei Zhao, Baojun Wang, Maohong Fan and Riguang Zhang,
    Effects of CO and CO2 on the desulfurization of H2S using a ZnO sorbent: a density functional theory study,
    Physical Chemistry Chemical Physics 18 (2016) 11150-11156 ( abstract )
  213. Marlies Hankel and Debra J. Searles,
    Lithium storage on carbon nitride, graphenylene and inorganic graphenylene,
    Physical Chemistry Chemical Physics 18 (2016) 14205-14215 ( abstract )
  214. B. B. Xiao, X. B. Jiang and Q. Jiang,
    Density functional theory study of oxygen reduction reaction on Pt/Pd3Al(111) alloy electrocatalyst,
    Physical Chemistry Chemical Physics 18 (2016) 14234-14243 ( abstract )
  215. Chao Peng, Haifeng Wang and P. Hu,
    Theoretical insights into how the first C-C bond forms in the methanol-to-olefin process catalysed by HSAPO-34,
    Physical Chemistry Chemical Physics 18 (2016) 14495-14502 ( abstract )
  216. Xianping Chen et al.,
    Electronic structure and optical properties of graphene/stanene heterobilayer,
    Physical Chemistry Chemical Physics 18 (2016) 16302-16309 ( abstract )
  217. Tetiana Lemishko et al.,
    An INS study of entrapped organic cations within the micropores of zeolite RTH,
    Physical Chemistry Chemical Physics 18 (2016) 17244-17252 ( abstract )
  218. Hui Wen, Gao-Lei Hou, Yi-Rong Liu, Xue-Bin Wang and Wei Huang,
    Examining the structural evolution of bicarbonate-water clusters: insights from photoelectron spectroscopy, basin-hopping structural search, and comparison with available IR spectral studies,
    Physical Chemistry Chemical Physics 18 (2016) 17470-17482 ( abstract )
  219. Peng Jin et al.,
    Scandium carbides/cyanides in the boron cage: computational prediction of X@B80 (X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN),
    Physical Chemistry Chemical Physics 18 (2016) 21398-21411 ( abstract )
  220. Yongliang Yong, Huai Jiang, Xiaohong Li, Shijie Lv and Jingxiao Cao,
    The cluster-assembled nanowires based on M12N12 (M = Al and Ga) clusters as potential gas sensors for CO, NO, and NO2 detection,
    Physical Chemistry Chemical Physics 18 (2016) 21431-21441 ( abstract )
  221. Jie Li, Nana Yu and Haoran Geng,
    Nanostructured copper/copper oxide hybrids: combined experimental and theoretical studies,
    Physical Chemistry Chemical Physics 18 (2016) 21562-21572 ( abstract )
  222. Zhansheng Lu et al.,
    CO oxidation catalyzed by the single Co atom embedded hexagonal boron nitride nanosheet: a DFT-D study,
    Physical Chemistry Chemical Physics 18 (2016) 21865-21870 ( abstract )
  223. Hongyu Zhang, Hongzhe Pan, Meng Zhang and Youhua Luo,
    First-principles prediction of a new planar hydrocarbon material: half-hydrogenated 14,14,14-graphyne,
    Physical Chemistry Chemical Physics 18 (2016) 23954-23960 ( abstract )
  224. Feiyu Diao, FengHui Tian, Wenshuang Liang, Honglei Feng and Yiqian Wang,
    Mechanistical investigation on the self-enhanced photocatalytic activity of CuO/Cu2O hybrid nanostructures by density functional theory calculations,
    Physical Chemistry Chemical Physics 18 (2016) 27967-27975 ( abstract )
  225. Kan Zhang, Shansheng Yu, Baoming Jv and Weitao Zheng,
    Interaction of Rhodamine 6G molecules with graphene: a combined computational–experimental study,
    Physical Chemistry Chemical Physics 18 (2016) 28418-28427 ( abstract )
  226. Minhua Zhang, Xuewei Huanga and Yifei Chen,
    DFT insights into the adsorption of NH3-SCR related small gases in Mn-MOF-74,
    Physical Chemistry Chemical Physics 18 (2016) 28854-28863 ( abstract )
  227. B. B. Xiao, X. B. Jiang, X. L. Yang, Q. Jiang and F. Zheng,
    The segregation resistance of the Pt2ML/Os/Pd3Al sandwich catalyst for oxygen reduction reaction: a density functional theory study,
    Physical Chemistry Chemical Physics 18 (2016) 30174-30182 ( abstract )
  228. Mengqi Shen et al.,
    STM analysis of surface-adsorbed conjugated oligo(p-phenylene-ethynylene) (OPE) nanostructures,
    Physical Chemistry Chemical Physics 18 (2016) 31725-31731 ( abstract )
  229. Miriding Mutailipu et al.,
    The mechanism of large second harmonic generation enhancement activated by Zn2+ substitution,
    Physical Chemistry Chemical Physics 18 (2016) 32931-32936 ( abstract )
  230. Longyan Zheng et al.,
    How far away are iron carbide clusters from the bulk?
    Physical Chemistry Chemical Physics 18 (2016) 32944-32951 ( abstract )
  231. Ryo Inoue, Soichiro Kawamorita and Takeshi Naota,
    Single-Point Remote Control of Flapping Motion in Clothespin-Shaped Bimetallic Palladium Complexes Based on the N(sp2)-N(sp3) Interconversion in Amide Functionalities,
    Chemistry - A European Journal 22 (2016) 5712-5726 ( abstract )
  232. Wei Wan, Xiangjun Kuang,
    Geometrical structure, stability and electronic properties of AunHg (1≤n≤12) clusters,
    The European Physical Journal Plus 131 (2016) 285 ( abstract )
  233. Wen Yu, Xiao Wang, Chuanguo Li, Lixia Xiao,
    First-principles calculation of ZnS monolayer on Cu(111) surface,
    The European Physical Journal B 89 (2016) 276 ( abstract )
  234. Jingxiang Zhao, Yongan Yang, Ram S. Katiyar and Zhongfang Chen,
    Phosphorene as a promising anchoring material for lithium-sulfur batteries: a computational study,
    Journal of Materials Chemistry A 4 (2016) 6124-6130 ( abstract )
  235. Lei Zhu et al.,
    Theoretical study of a tunable and strain-controlled nanoporous graphenylene membrane for multifunctional gas separation,
    Journal of Materials Chemistry A 4 (2016) 15015-15021 ( abstract )
  236. Jianyu Yuan et al.,
    Narrow bandgap conjugated polymers based on a high-mobility polymer template for visibly transparent photovoltaic devices,
    Journal of Materials Chemistry A 4 (2016) 17333-17343 ( abstract )
  237. Liang-Liang Feng et al.,
    Metallic Co9S8 nanosheets grown on carbon cloth as efficient binder-free electrocatalysts for the hydrogen evolution reaction in neutral media,
    Journal of Materials Chemistry A 4 (2016) 6860-6867 ( abstract )
  238. Shuzhen Li, Yanjun Lin and Dongpeng Yan,
    Two-component molecular cocrystals of 9-acetylanthracene with highly tunable one-/two-photon fluorescence and aggregation induced emission,
    Journal of Materials Chemistry C 4 (2016) 2527-2534 ( abstract )
  239. Xianping Chen et al.,
    The electronic and optical properties of novel germanene and antimonene heterostructures,
    Journal of Materials Chemistry C 4 (2016) 5434-5441 ( abstract )
  240. Xianping Chen et al.,
    Tunable electronic structure and enhanced optical properties in quasi-metallic hydrogenated/fluorinated SiC heterobilayer,
    Journal of Materials Chemistry C 4 (2016) 7406-7414 ( abstract )
  241. Chunjian Tan et al.,
    An AlAs/germanene heterostructure with tunable electronic and optical properties via external electric field and strain,
    Journal of Materials Chemistry C 4 (2016) 8171-8178 ( abstract )
  242. Xianping Chen et al.,
    SiGe/h-BN heterostructure with inspired electronic and optical properties: a first-principles study,
    Journal of Materials Chemistry C 4 (2016) 10082-10089 ( abstract )
  243. Hongjun You, Xiaotong Liu, Hongzhong Liu and Jixiang Fang,
    Theoretical description of the role of amine surfactant on the anisotropic growth of gold nanocrystals,
    CrystEngComm 18 (2016) 3934-3941 ( abstract )
  244. Qi Yang et al.,
    Two energetic complexes incorporating 3,5-dinitrobenzoic acid and azole ligands: microwave-assisted synthesis, favorable detonation properties, insensitivity and effects on the thermal decomposition of RDX,
    New Journal of Chemistry 40 (2016) 7779-7786 ( abstract )
  245. Xian-Yan Xu, Jing Li, Huiying Xu, Xianfang Xu and Cunyuan Zhao,
    DFT investigation of Ni-doped graphene: catalytic ability to CO oxidation,
    New Journal of Chemistry 40 (2016) 9361-9369 ( abstract )
  246. Xin Liu et al.,
    Defect stabilized gold atoms on graphene as potential catalysts for ethylene epoxidation: a first-principles investigation,
    Catalysis Science & Technology 6 (2016) 1632-1641 ( abstract )
  247. Yuxiang Liu et al.,
    Substituting effect of Ce3+ on the AlPO-11 molecular sieve,
    Catalysis Science & Technology 6 (2016) 3821-3831 ( abstract )
  248. Hongfei Li et al.,
    Enhancing performance of PEM fuel cells: Using the Au nanoplatelet/Nafion interface to enable CO oxidation under ambient conditions,
    Journal of Catalysis 339 (2016) 31-37 ( abstract )
  249. Tao Chen, Emila Kertalli, T. Alexander Nijhuis, Simon G. Podkolzin,
    Effects of hydrogen and propylene presence on decomposition of hydrogen peroxide over palladium catalysts,
    Journal of Catalysis 341 (2016) 72-81 ( abstract )
  250. Liping Li et al.,
    Oriented control of Al locations in the framework of Al-Ge-ITQ-13 for catalyzing methanol conversion to propene,
    Journal of Catalysis 344 (2016) 242-251 ( abstract )
  251. Xilin Zhang, Zhansheng Lu, Zongxian Yang,
    Single non-noble-metal cobalt atom stabilized by pyridinic vacancy graphene: An efficient catalyst for CO oxidation,
    Journal of Molecular Catalysis A: Chemical 417 (2016) 28-35 ( abstract )
  252. Lu Wei, Suping Cui, Hongxia Guo, Xiaoyu Ma, Liangjing Zhang,
    DRIFT and DFT study of cerium addition on SO2 of Manganese-based Catalysts for low temperature SCR,
    Journal of Molecular Catalysis A: Chemical 421 (2016) 102-108 ( abstract )
  253. Dianyong Tang et al.,
    Mechanism and Charge Effect of Cycloisomerization of ω-Alkynylfuran Catalyzed by Subnanometer Gold Clusters: A Theoretical Study,
    ChemCatChem 8 (2016) 461-470 ( abstract )
  254. Lijun Yan et al.,
    Investigations on the Antimony Promotional Effect on CeO2–WO3/TiO2 for Selective Catalytic Reduction of NOx with NH3,
    ChemCatChem 8 (2016) 2267-2278 ( abstract )
  255. Miao Yang et al.,
    A DFT Insight into Hashmi Phenol Synthesis Catalyzed by M6@Au32 (M=Ag, Cu, Pd, Pt, Ru, Rh) Core–Shell Nanoclusters,
    ChemCatChem 8 (2016) 2367-2375 ( abstract )
  256. Riccarda Caputo,
    An Insight into Sodiation of Antimony from First-Principles Crystal Structure Prediction,
    Journal of Electronic Materials 45 (2016) 999-1010 ( abstract )
  257. Lihong Shi, Gang Zhang,
    Exploring Direct to Indirect Bandgap Transition in Silicon Nanowires: Size Effect,
    Journal of Electronic Materials 45 (2016) 5391-5394 ( abstract )
  258. ShengQian Ma, Feng Li, ChunLing Jiang,
    Band-Gap Modulation of GeCH3 Nanoribbons Under Elastic Strain: A Density Functional Theory Study,
    Journal of Electronic Materials 45 (2016) 5412-5417 ( abstract )
  259. Jiuxu Song, David J. Henry,
    Stability and electronic structures of double-walled armchair germanium carbide nanotubes,
    Computational Materials Science 111 (2016) 86-90 ( abstract )
  260. Liangjing Zhang, Suping Cui, Hongxia Guo, Xiaoyu Ma, Wei Lu,
    Density function theoretical and experimental study of NH3 + NOx adsorptions on MnOx/TiO2 surface,
    Computational Materials Science 112 (2016) 238-244 ( abstract )
  261. Tengfei Cao, Xibo Li, Limin Liu, Jijun Zhao,
    Electric field and strain tunable electronic structures in monolayer Black Phosphorus,
    Computational Materials Science 112 (2016) 297-303 ( abstract )
  262. Lizhao Liu et al.,
    Tailoring physical properties of graphene: Effects of hydrogenation, oxidation, and grain boundaries by atomistic simulation,
    Computational Materials Science 112 (2016) 527-546 ( abstract )
  263. David J. Henry, Kazuhide Ichikawa, Hiroo Nozaki, Akitomo Tachibana,
    Bonding in doped gallium nanoclusters: Insights from regional DFT,
    Computational Materials Science 115 (2016) 145-153 ( abstract )
  264. Lihui Sun, Guoping Li, Wen Chen, Jifan Hu,
    Adsorption of CO on the oxygen defective LaCoO3 (0 0 1) surface: A first-principles study,
    Computational Materials Science 115 (2016) 154-157 ( abstract )
  265. Omar Faye, Abhijeet Raj, Vikas Mittal, Aboubaker Chedikh Beye,
    H2S adsorption on graphene in the presence of sulfur: A density functional theory study,
    Computational Materials Science 117 (2016) 110-119 ( abstract )
  266. Qin-Na Fan, Chong-Yu Wang, Tao Yu,
    Construction of ternary Ni-Al-Ta potential and its application in the effect of Ta on [1 1 0] edge dislocation slipping in γ'(Ni3Al),
    Computational Materials Science 118 (2016) 288-296 ( abstract )
  267. Monrudee Liangruksa,
    Effects of negative response of electron transport to thermoelectric properties of Bi2O2Se,
    Computational Materials Science 120 (2016) 142-148 ( abstract )
  268. Gabriel A. Gonzalez, Manuel Alvarado, Manuel A. Ramos, Gilles Berhault, Russell R. Chianelli,
    Transition states energies for catalytic hydrodesulfurization reaction in Co9S8/MoS2 theoretical interface using computer-assisted simulations,
    Computational Materials Science 121 (2016) 240-247 ( abstract )
  269. Genyan Hao, Riguang Zhang, Jinping Li, Baojun Wang, Qiang Zhao,
    Insight into the effect of surface structure on H2 adsorption and activation over different CuO(1 1 1) surfaces: A first-principle study,
    Computational Materials Science 122 (2016) 191-200 ( abstract )
  270. Gabriel A. Gonzalez, Manuel Alvarado, Manuel A. Ramos, Gilles Berhault, Russell R. Chianelli,
    Stacking height effect and hydrogen activation calculations on the Co9S8/MoS2 catalyst via computational transition states,
    Computational Materials Science 123 (2016) 93-105 ( abstract )
  271. Jinxiang Liu et al.,
    Replacement micro-mechanism of CH4 hydrate by N2/CO2 mixture revealed by ab initio studies,
    Computational Materials Science 123 (2016) 106-110 ( abstract )
  272. Pingping Liu, Hong Zhang, Xinlu Cheng, Yongjian Tang,
    Hydrogen adsorption on Li-decorated BN analogs of γ-graphyne: A DFT study,
    Computational Materials Science 125 (2016) 28-35 ( abstract )
  273. Jiuxu Song, Hongxia Liu, David J. Henry,
    Layer effects on electronic structures of multi-walled armchair silicon carbide nanotubes,
    Computational Materials Science 125 (2016) 117-122 ( abstract )
  274. Yang Song, Karin Larsson,
    A theoretical study of dye molecules adsorbed onto diamond (111) surfaces,
    physica status solidi (a) 213 (2016) 2105-2111 ( abstract )
  275. Wei He, Zhengping Li, Chao Wen, Hong Liu and Wenzhong Shen,
    Size dependence of phosphorus doping in silicon nanocrystals,
    Nanotechnology 27 (2016) 425710 ( abstract )
  276. E Mon-Perez et al.,
    Experimental and theoretical rationalization of the growth mechanism of silicon quantum dots in non-stoichiometric SiNx : role of chlorine in plasma enhanced chemical vapour deposition,
    Nanotechnology 27 (2016) 455703 ( abstract )
  277. Teng Zhang et al.,
    Understanding the relationship between ion migration and the anomalous hysteresis in high-efficiency perovskite solar cells: A fresh perspective from halide substitution,
    Nano Energy 26 (2016) 620-630 ( abstract )
  278. C. He, X. L. Wu, W. X. Zhang,
    Size-Dependent Stability of Nonhelical and Helical Copper Nanowires Using Density Functional Theory and Density-Functional-Based Tight-Binding Methods,
    Nanoscience and Nanotechnology Letters 7 (2016) 911-916 ( abstract )
  279. Xiaochuan Li, Dandan Shan, Young-A Son,
    High Pseduo-Stoke's Shift of a Naphthalene-Bisindolylmaleimide Dye,
    Journal of Nanoscience and Nanotechnology 16 (2016) 856-860 ( abstract )
  280. Xiaochuan Li, Yuzhen Han,
    Optical Properties of 1,3-Bisdicyanovinylindane, an Electro-Acceptor, Attached Bisthienylethene Molecule,
    Journal of Nanoscience and Nanotechnology 16 (2016) 1752-1755 ( abstract )
  281. N. F. Frazao, E. L. Albuquerque, U. L. Fulco,P. W. Mauriz, D. L. Azevedo,
    Conformational, Optoelectronic and Vibrational Properties of the Entacapone Molecule: A Quantum Chemistry Study,
    Journal of Nanoscience and Nanotechnology 16 (2016) 4825-4834 ( abstract )
  282. Wenhui Yang, Xiaoming Huang, Deheng Gao, Jing Cao, Jijun Zhao,
    Lowest-Energy Structures and Electronic Properties of Aln Clusters (n = 2–35) from Ab Initio Genetic Algorithm Search,
    Journal of Nanoscience and Nanotechnology 16 (2016) 8067-8074 ( abstract )
  283. Yanbian Fang et al.,
    Magnetic and Electronic Properties of Gd-Doped GanNn (n = 6–12) Clusters: First-Principles Study,
    Journal of Nanoscience and Nanotechnology 16 (2016) 8096-8100 ( abstract )
  284. Jianguang Wang, Li Ma, Yanhua Liang, Guanghou Wang,
    Structures and Magnetic Properties of Mo-Doped Palladium Clusters,
    Journal of Nanoscience and Nanotechnology 16 (2016) 8135-8141 ( abstract )
  285. Jing Xu et al.,
    Monte Carlo simulation study of the halogenated MIL-47(V) frameworks: influence of functionalization on H2S adsorption and separation properties,
    Journal of Materials Science 51 (2016) 2307-2319 ( abstract )
  286. Yuhua Chi et al.,
    Effect of alloying on the stabilities and catalytic properties of Ag-Au bimetallic subnanoclusters: a theoretical investigation,
    Journal of Materials Science 51 (2016) 5046-5060 ( abstract )
  287. Zhansheng Lu et al.,
    The mechanism of oxygen activation on single Pt-atom doped SnO2(110) surface,
    Journal of Materials Science 51 (2016) 10400-10407 ( abstract )
  288. Shengbin Li, Chunmei Tang, Xue Zhang,
    How will the benzyne group -C6H4 affect the structure, electronic and optical properties of M3N@C80 (M = Sc, Y)?
    Computational and Theoretical Chemistry 1084 (2016) 17-24 ( abstract )
  289. Hui-Lin Jia, Bao-Ru Wang, Qing-Min Ma, Zun Xie,
    Atomic carbon growth on yttrium clusters: Relativistic density functional theory investigations,
    Computational and Theoretical Chemistry 1084 (2016) 59-66 ( abstract )
  290. Yanqi Liu, Jingjing Zhang, Jiao Li, Xiaogang Liang, Haiming Duan,
    Hydrogen, oxygen and nitrogen adsorption on Rhn-1X (n = 2-5, X = 3d, 4d atoms) clusters: A DFT study,
    Computational and Theoretical Chemistry 1085 (2016) 56-65 ( abstract )
  291. Jinxiang Liu et al.,
    Structure and stability of binary CH4-CO2 clathrate hydrates,
    Computational and Theoretical Chemistry 1086 (2016) 1-6 ( abstract )
  292. K.B. Mota et al.,
    A quantum biochemistry model of the interaction between the estrogen receptor and the two antagonists used in breast cancer treatment,
    Computational and Theoretical Chemistry 1089 (2016) 21-27 ( abstract )
  293. Jun Lu, Shi-Hao Wei, Yue-Yu Zhang, Da-Yin Hua, Xiang-Mei Duan,
    Geometric, electronic and magnetic properties of Aun, Aun−1Pt and Aun−2Pt2 (n = 2–9) clusters: A first-principles study,
    Computational and Theoretical Chemistry 1090 (2016) 157-164 ( abstract )
  294. Abdullah Al-Sunaidi,
    Adsorption of SO2 and NO2 on metal-doped boron nitride nanotubes: A computational study,
    Computational and Theoretical Chemistry 1092 (2016) 108-113 ( abstract )
  295. Zhen Zhao et al.,
    Density functional theory study on geometries, stability and electronic structures of CamMgn-mOn (m = 1–2, n = 2–10) clusters,
    Computational and Theoretical Chemistry 1095 (2016) 9-14 ( abstract )
  296. Zhiang Wang, Ming-Gang Ju, WanZhen Liang,
    Electronic excitation and injection of Ru-N3 dye anchored to TiO2 surface,
    Computational and Theoretical Chemistry 1097 (2016) 8-14 ( abstract )
  297. Lingnan Wu et al.,
    Effect of CaO on the selectivity of N2O decomposition products: A combined experimental and DFT study,
    Surface Science 651 (2016) 128-136 ( abstract )
  298. Hong-ping Zhang, Xue-gang Luo, Xiao-yan Lin, Xiong Lu, Youhong Tang,
    The molecular understanding of interfacial interactions of functionalized graphene and chitosan,
    Applied Surface Science 360 (2016) 715-721 ( abstract )
  299. Siriporn Jungsuttiwong et al.,
    Density functional theory study of elemental mercury adsorption on boron doped graphene surface decorated by transition metals,
    Applied Surface Science 362 (2016) 140-145 ( abstract )
  300. Jittima Meepraserta et al.,
    Capability of defective graphene-supported Pd13 and Ag13 particles for mercury adsorption,
    Applied Surface Science 364 (2016) 166-175 ( abstract )
  301. Wei Li et al.,
    First-principle study of SO2 molecule adsorption on Ni-doped vacancy-defected single-walled (8,0) carbon nanotubes,
    Applied Surface Science 364 (2016) 560-566 ( abstract )
  302. Zhao Jiang, Bin Wang, Tao Fang,
    A theoretical study on the complete dehydrogenation of methanol on Pd (100) surface,
    Applied Surface Science 364 (2016) 613-619 ( abstract )
  303. Jin Zhang, Riguang Zhang, Baojun Wang, Lixia Ling,
    Insight into the adsorption and dissociation of water over different CuO(111) surfaces: The effect of surface structures,
    Applied Surface Science 364 (2016) 758-768 ( abstract )
  304. Davood Farmanzadeh, Hamid Rezainejad,
    Adsorption of diazinon and hinosan molecules on the iron-doped boron nitride nanotubes surface in gas phase and aqueous solution: A computational study,
    Applied Surface Science 364 (2016) 862-869 ( abstract )
  305. Zhi-Jun Zuo, Na Li, Shi-Zhong Liu, Pei-De Han, Wei Huang,
    Initial stages of oxidation for Cu-based catalysts using density functional theory,
    Applied Surface Science 366 (2016) 85-94 ( abstract )
  306. Manaschai Kunaseth et al.,
    A DFT study of arsine adsorption on palladium doped graphene: Effects of palladium cluster size,
    Applied Surface Science 367 (2016) 552-558 ( abstract )
  307. Qiuyue Ding et al.,
    Insight into the Reaction Mechanisms of Methanol on PtRu/Pt(111): A Density Functional Study,
    Applied Surface Science 369 (2016) 257-266 ( abstract )
  308. Vladimir A. Basiuk et al.,
    Coordination functionalization of graphene oxide with tetraazamacrocyclic complexes of nickel(II): Generation of paramagnetic centers,
    Applied Surface Science 371 (2016) 16-27 ( abstract )
  309. Ping-Ping Liu, Hong Zhang, Xin-Lu Cheng, Yong-Jian Tang,
    External electric field: An effective way to prevent aggregation of Mg atoms on γ-graphyne for high hydrogen storage capacity,
    Applied Surface Science 371 (2016) 44-49 ( abstract )
  310. Zhao Jiang, Pei Qin, Tao Fang,
    Theoretical study of NH3 decomposition on Pd-Cu (1 1 1) and Cu-Pd (1 1 1) surfaces: A comparison with clean Pd (1 1 1) and Cu (1 1 1),
    Applied Surface Science 371 (2016) 337-342 ( abstract )
  311. He Xu et al.,
    CO2 adsorption-assisted CH4 desorption on carbon models of coal surface: A DFT study,
    Applied Surface Science 375 (2016) 196-206 ( abstract )
  312. Zhao Jiang, Tao Fang,
    Insight into the promotion effect of pre-covered X (C, N and O) atoms on the dissociation of water on Cu(111) surface: A DFT study,
    Applied Surface Science 376 (2016) 219-226 ( abstract )
  313. Xiaoxing Zhang, Yingang Gui, Hanyan Xiao, Ying Zhang,
    Analysis of adsorption properties of typical partial discharge gases on Ni-SWCNTs using density functional theory,
    Applied Surface Science 379 (2016) 47-54 ( abstract )
  314. Xin Chen, Shuangjing Chen, Jinyu Wang,
    Screening of catalytic oxygen reduction reaction activity of metal-doped graphene by density functional theory,
    Applied Surface Science 379 (2016) 291-295 ( abstract )
  315. Hongwei Gao,
    CO oxidation mechanism on the γ-Al2O3 supported single Pt atom: First principle study,
    Applied Surface Science 379 (2016) 347-357 ( abstract )
  316. Riguang Zhang, Tian Duan, Baojun Wang, Lixia Ling,
    Unraveling the role of support surface hydroxyls and its effect on the selectivity of C2 species over Rh/γ-Al2O3 catalyst in syngas conversion: A theoretical study,
    Applied Surface Science 379 (2016) 384-394 ( abstract )
  317. D. Liu,
    DFT study of selective hydrogenation of acetylene to ethylene on Pd doping Ag nanoclusters,
    Applied Surface Science 386 (2016) 125-137 ( abstract )
  318. Weibin Zhang, Zhijun Zhanga, Fuchun Zhang, Woochul Yang,
    Ti-decorated graphitic-C3N4 monolayer: A promising material for hydrogen storage,
    Applied Surface Science 386 (2016) 247-254 ( abstract )
  319. Wei-Hong Jiao et al.,
    Insight into the influence of liquid paraffin for methanol synthesis on Cu(110) surface using continuum and atomistic models,
    Applied Surface Science 387 (2016) 58-65 ( abstract )
  320. Xiaoxing Zhang, Xingchen Dong, Yingang Gui,
    Theoretical and experimental study on competitive adsorption of SF6 decomposed components on Au-modified anatase (101) surface,
    Applied Surface Science 387 (2016) 437-445 ( abstract )
  321. Zhiping Chen et al.,
    Adsorptive desulfurization with metal-organic frameworks: A density functional theory investigation,
    Applied Surface Science 387 (2016) 483-490 ( abstract )
  322. Xiao-Qiang Liu et al.,
    Molecular simulation of CH4, CO2, H2O and N2 molecules adsorption on heterogeneous surface models of coal,
    Applied Surface Science 389 (2016) 894-905 ( abstract )
  323. Marjan Nezafati et al.,
    Atomistic study on the interaction of nitrogen and Mg lattice and the nitride formation in nanocrystalline Mg alloys synthesized using cryomilling process,
    Acta Materialia 115 (2016) 295-307 ( abstract )
  324. A. Broo and S. O. Nilsson Lill,
    Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methods,
    Acta crystallographica B 72 (2016) 460-476 ( abstract )
  325. Paramita Chatterjee, Tanusri Dey, Uday Das, Vommina V. Sureshbabu, Alok K. Mukherjee,
    Methyl-2-methyl-2-(4-methyl-phenyl)sulfonamido propanoate: structural study, supramolecular architecture and analysis of molecular surface electrostatic potential,
    Zeitschrift fur Kristallographie - Crystalline Materials 231 (2016) 541-548 ( abstract )
  326. Anne M. Chaka, Andrew R. Felmy, Odeta Qafoku,
    Ab initio thermodynamics of magnesium carbonates and hydrates in water-saturated supercritical CO2 and CO2-rich regions,
    Chemical Geology 434 (2016) 1-11 ( abstract )
  327. Xiaoguang Duan et al.,
    Surface-tailored nanodiamonds as excellent metal-free catalysts for organic oxidation,
    Carbon 103 (2016) 404-411 ( abstract )
  328. Haitao Li et al.,
    Long lifetime photoluminescence in N, S co-doped carbon quantum dots from an ionic liquid and their applications in ultrasensitive detection of pesticides,
    Carbon 104 (2016) 33-39 ( abstract )
  329. Jingxiang Zhao, Carlos R. Cabrera, Zhenhai Xia, Zhongfang Chen,
    Single-sided fluorine-functionalized graphene: A metal-free electrocatalyst with high efficiency for oxygen reduction reactions,
    Carbon 104 (2016) 56-63 ( abstract )
  330. Xiaoguang Duan et al.,
    Unveiling the active sites of graphene-catalyzed peroxymonosulfate activation,
    Carbon 107 (2016) 371-378 ( abstract )
  331. Adolfo Ferre-Vilaplana, Enrique Herrero,
    Understanding the chemisorption-based activation mechanism of the oxygen reduction reaction on nitrogen-doped graphitic materials,
    Electrochimica Acta 204 (2016) 245-254 ( abstract )
  332. Lin Liu, Hongying Lv, Chengyin Wang, Zhimin Ao, Guoxiu Wang,
    Fabrication of the protonated graphitic carbon nitride nanosheets as enhanced electrochemical sensing platforms for hydrogen peroxide and paracetamol detection,
    Electrochimica Acta 206 (2016) 259-269 ( abstract )
  333. Kristen S. Williams, Victor Rodriguez-Santiago, Jan W. Andzelm,
    Modeling reaction pathways for hydrogen evolution and water dissociation on magnesium,
    Electrochimica Acta 210 (2016) 261-270 ( abstract )
  334. Kwangjin Park et al.,
    Induced AlF3 segregation for the generation of reciprocal Al2O3 and LiF coating layer on self-generated LiMn2O4 surface of over-lithiated oxide based Li-ion battery,
    Electrochimica Acta 222 (2016) 830-837 ( abstract )
  335. Qianhui Xu et al.,
    Computational investigation on MBn (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38),
    Journal of Molecular Modeling 22 (2016) 184 ( abstract )
  336. Le Yang, Peng Jin, Qinghua Hou, Lanlan Li,
    Endohedral metalloborofullerenes M@B44 (M = Ca, Sr, Ba): a computational investigation,
    Journal of Molecular Modeling 22 (2016) 297 ( abstract )
  337. Kai Wang et al.,
    Theoretical Study on Free Fatty Acid Elimination Mechanism for Waste Cooking Oils to Biodiesel over Acid Catalyst,
    Journal of Molecular Graphics and Modelling 66 (2016) 41-46 ( abstract )
  338. Nan Wang, Yu Tian, Jingxiang Zhao, Peng Jin,
    CO oxidation catalyzed by silicon carbide (SiC) monolayer: A theoretical study,
    Journal of Molecular Graphics and Modelling 66 (2016) 196-200 ( abstract )
  339. Wan-Feng Xie et al.,
    Multifaceted Bicubane Co4 Clusters: Magnetism, Photocatalytic Oxygen Evolution, and Electrical Conductivity,
    European Journal of Inorganic Chemistry (2016) 3253-3261 ( abstract )
  340. Samuel Alfonso et al.,
    A new complex of copper-phosphole. Synthesis, characterization and evaluation of biological activity,
    Inorganica Chimica Acta 453 (2016) 538-546 ( abstract )
  341. Yao Tong et al.,
    Determination and correlation of solubility and solution thermodynamics of ethenzamide in different pure solvents,
    Fluid Phase Equilibria 427 (2016) 549-556 ( abstract )
  342. Janez Seliger et al.,
    Polymorphism and disorder in natural active ingredients. Low and high-temperature phases of anhydrous caffeine: Spectroscopic (1H-14N NMR-NQR/14N NQR) and solid-state computational modelling (DFT/QTAIM/RDS) study,
    European Journal of Pharmaceutical Sciences 85 (2016) 18-30 ( abstract )
  343. Ana Borrego-Sanchez, Cesar Viseras, Carola Aguzzi, C. Ignacio Sainz-Diaz,
    Molecular and crystal structure of praziquantel. Spectroscopic properties and crystal polymorphism,
    European Journal of Pharmaceutical Sciences 92 (2016) 266-275 ( abstract )
  344. Stefan Franzen, Kristin H. Cochran, James Weng, Libero Bartolotti, Bernard Delley,
    The quadrapolar character of the Markovnikov reaction transition state,
    Chemical Physics 464 (2016) 46-54 ( abstract )
  345. Xiao-Fei Hou et al.,
    A density functional theory study on structures, stabilities, and electronic and magnetic properties of AunC (n = 1-9) clusters,
    Chemical Physics 472 (2016) 50-60 ( abstract )
  346. Xin Tan, Hassan A. Tahini, Sean C. Smith,
    Hexagonal boron nitride and graphene in-plane heterostructures: An experimentally feasible approach to charge-induced switchable CO2 capture,
    Chemical Physics 478 (2016) 139-144 ( abstract )
  347. Hui Wen et al.,
    Structure, temperature effect and bonding order analysis of hydrated bromide clusters,
    Chemical Physics 479 (2016) 129-142 ( abstract )
  348. Yonghong Zhang, Qing Guo, Shiping Huang, Fengyi Suo,
    The Adsorption of Ag on (CdTe)13 Core-Cage Nanocluster: A Computational Study,
    Journal of Cluster Science 27 (2016) 1057-1066 ( abstract )
  349. Xiaochuan Li, Guangqian Ji, Young-A. Son,
    Tunable emission of hydrazine-containing bipyrrole fluorine-boron complexes by linear extension,
    Dyes and Pigments 124 (2016) 232-240 ( abstract )
  350. Kuo Yuan Chiu et al.,
    DPP containing D-π-A organic dyes toward highly efficient dye-sensitized solar cells,
    Dyes and Pigments 125 (2016) 27-35 ( abstract )
  351. Wei Shi, Linxian Xu, Zhengfeng Xie, Xin Chen,
    Benzylidenecyclohexanone-triazole-based conjugated polymer: Click synthesis, Staudinger end-capping and application as optical probe scaffold,
    Dyes and Pigments 133 (2016) 406-414 ( abstract )
  352. Jong H. Kim, Sung-Hoon Kim,
    Sub-second pyridine gas detection using a organometal halide perovskite functional dye,
    Dyes and Pigments 134 (2016) 198-202 ( abstract )
  353. Supawadee Namuangruk et al.,
    Coumarin-based donor-π-acceptor organic dyes for a dye-sensitized solar cell: photophysical properties and electron injection mechanism,
    Theoretical Chemistry Accounts 135 (2016) 14 ( abstract )
  354. Wenling Feng et al.,
    An identification of the C–C bonding spin adduct in the spin trapping of N-methyl benzohydroxamic acid radical by 5,5-dimethyl-1-pyrroline N-oxide,
    Theoretical Chemistry Accounts 135 (2016) 190 ( abstract )
  355. Peipei Zhu et al.,
    Solubility and solution thermodynamics of thymol in six pure organic solvents,
    The Journal of Chemical Thermodynamics 92 (2016) 198-206 ( abstract )
  356. Yanmeng Wang et al.,
    Measurement and correlation of solubility of thiourea in two solvent mixtures from T = (283.15 to 313.15) K,
    The Journal of Chemical Thermodynamics 94 (2016) 110-118 ( abstract )
  357. Biao Yan et al.,
    Thermodynamic properties of diniconazole and hexaconazole,
    The Journal of Chemical Thermodynamics 99 (2016) 82-85 ( abstract )
  358. Biao Yan et al.,
    Crystal structure and thermodynamic properties of myclobutanil,
    The Journal of Chemical Thermodynamics 101 (2016) 44-48 ( abstract )
  359. Biao Yan et al.,
    Thermodynamic properties of 3,3-dinitroazetidinium nitrate,
    The Journal of Chemical Thermodynamics 103 (2016) 206-211 ( abstract )
  360. Yanlong Yin et al.,
    A DFT investigation on the mechanism for the formation of Zn(NCO)2(NH3)2,
    Journal of CO2 Utilization 15 (2016) 136-145 ( abstract )
  361. Ting Wang, Ying-jie Hu, Pin Zhang, Ren-ming Pan,
    Study on thermal decomposition properties and its decomposition mechanism of pentafluoroethane (HFC-125) fire extinguishing agent,
    Journal of Fluorine Chemistry 190 (2016) 48-55 ( abstract )
  362. Kaixiong Tua, Fengyu Lia and Zhongfang Chen,
    Enhanced lithium adsorption/diffusion and improved Li capacity on SnS2 nanoribbons: A computational investigation,
    Journal of Materials Research 31 (2016) 878-885 ( abstract )
  363. Md. Khorshed Alam, Shuhei Saito and Hiromitsu Takaba,
    Density functional theory study on the adsorption of H, OH, and CO and coadsorption of CO with H/OH on the Pt2Ru3 surfaces,
    Journal of Materials Research 31 (2016) 2617-2626 ( abstract )
  364. Do Viet Thang, Nguyen Van Thanh, Nguyen Thi Hien, Nguyen Huy Sinh, Nguyen Anh Tuan,
    Ligand-Driven Spin-Crossover Behavior of FeII Molecules,
    Materials Transactions 57 (2016) 302-304 ( abstract )
  365. Nguyen Van Thanh, Nguyen Anh Tuan, Pham Thi Tuan Anh, Nguyen Viet Cuong, Dam Hieu Chi,
    Ligand-Driven Exchange Coupling in Graphene-Based Magnetic Materials,
    Materials Transactions 57 (2016) 1680-1684 ( abstract )
  366. John P. Perdew, Jianwei Sun, Richard M. Martin and Bernard Delley,
    Semilocal density functionals and constraint satisfaction,
    International Journal of Quantum Chemistry 116 (2016) 847-851 ( abstract )
  367. Akira Kusaba, Yoshihiro Kangawa, Yoshio Honda, Hiroshi Amano and Koichi Kakimoto,
    Theoretical approach to surface reconstruction of InN(0001) during raised-pressure metalorganic vapor-phase epitaxy,
    Japanese Journal of Applied Physics 55 (2016) 05FM01 ( abstract )
  368. T.C. DuBois, M.J. Cyster, G. Opletal, S.P. Russo & J.H. Cole,
    Constructing ab initio models of ultra-thin Al-AlOxAl barriers,
    Molecular Simulation 42 (2016) 542-548 ( abstract )
  369. Xin Tan, Liangzhi Kou, Hassan A. Tahini & Sean C. Smith,
    Charge-modulated permeability and selectivity in graphdiyne for hydrogen purification,
    Molecular Simulation 42 (2016) 573-579 ( abstract )
  370. Jijun Zhao, Ruili Shi, Linwei Sai, Xiaoming Huang & Yan Su,
    Comprehensive genetic algorithm for ab initio global optimisation of clusters,
    Molecular Simulation 42 (2016) 809-819 ( abstract )
  371. Zhou-sheng Mo et al.,
    A DFT study of the effect of NNN Al atom on strength of Bronsted acid sites of HY zeolite,
    Molecular Simulation 42 (2016) 986-992 ( abstract )
  372. Beata Zadykowicz et al.,
    Global and local interactions in the structure of crystalline 7-(diethylamino)-2-(2-oxo-2H-chromen-3-yl)chromenium perchlorate,
    Structural Chemistry 27 (2016) 637-649 ( abstract )
  373. Kanako Shimamura et al.,
    Influence of solvating water molecules on the attacking mechanisms of OH-radical to DNA base pairs: DFT calculations in explicit waters,
    Structural Chemistry 27 (2016) 1793-1806 ( abstract )
  374. Yuhan Liu et al.,
    Influence of Pd-doping concentration on activity and CO anti-poisoning ability of PtPd/GNRs alloy catalyst for ethanol oxidation and density functional theory analysis,
    Journal of Alloys and Compounds 656 (2016) 452-457 ( abstract )
  375. Wenyan Zan, Wei Geng, Huanxiang Liu, Xiaojun Yao,
    Field emission properties of two-dimensional VS2-ZnO composites: A density functional theory study,
    Journal of Alloys and Compounds 658 (2016) 152-156 ( abstract )
  376. M. Salazar-Villanueva, A. Bautista Hernandez, J.J. Quijano Briones, E. Chigo Anota, F. Severiano Carrillo,
    Influence of doping on chain-like TiO2 clusters: A DFT study,
    Current Applied Physics 16 (2016) 197-206 ( abstract )
  377. Min Sun et al.,
    Diffusion in Ni-Based Single Crystal Superalloys with Density Functional Theory and Kinetic Monte Carlo Method,
    Communications in Computational Physics 20 (2016) 603-618 ( abstract )
  378. Lian Duan et al.,
    Removal of Copper and Lead from Aqueous Solution by Adsorption onto Cross-Linked Chitosan/Montmorillonite Nanocomposites in the Presence of Hydroxyl-Aluminum Oligomeric Cations: Equilibrium, Kinetic, and Thermodynamic Studies,
    Chemical Engineering Communications 203 (2016) 28-36 ( abstract )
  379. Wenchao Ji et al.,
    Adsorption mechanism of elemental mercury (Hg0) on the surface of MnCl2 (1 1 0) studied by Density Functional Theory,
    Chemical Engineering Journal 283 (2016) 58-64 ( abstract )
  380. Wenchao Ji, Zhemin Shen, Qingli Tang, Bowen Yang, Maohong Fan,
    A DFT study of Hg0 adsorption on Co3O4 (1 1 0) surface,
    Chemical Engineering Journal 289 (2016) 349-355 ( abstract )
  381. Eunae Kim et al.,
    Enclathration of CHF3 and C2F6 molecules in gas hydrates for potential application in fluorinated gas (F-gas) separation,
    Chemical Engineering Journal 306 (2016) 298-305 ( abstract )
  382. Carolina Zuriaga-Monroy et al.,
    Theoretical Study of the Aliphatic-Chain Length's Electronic Effect on the Corrosion Inhibition Activity of Methylimidazole-Based Ionic Liquids,
    Industrial & Engineering Chemistry Research 55 (2016) 3506-3516 ( abstract )
  383. Nassim Zeinali, Mohammednoor Altarawneh, Dan Li, Jomana Al-Nu’airat, and Bogdan Z. Dlugogorski,
    New Mechanistic Insights: Why Do Plants Produce Isoprene?
    ACS Omega 1 (2016) 220-225 ( abstract )
  384. Moussab Harb and Luigi Cavallo,
    Suitable Fundamental Properties of Ta0.75V0.25ON Material for Visible-Light-Driven Photocatalysis: A DFT Study,
    ACS Omega 1 (2016) 1041-1048 ( abstract )
  385. Bing Wei, Laiming Lu, Hao Li, Yan Xue,
    Novel wax-crystal modifier based on β-cyclodextrin: Synthesis, characterization and behavior in a highly waxy oil,
    Journal of Industrial and Engineering Chemistry 43 (2016) 86-92 ( abstract )
  386. Chenxi Cao, Qianli Yang, Ding Mao, Yi Cheng,
    Theoretical investigation on correlation between steric effects and selectivity in gas-solid chlorination of polyvinyl chloride,
    Chemical Engineering Science 151 (2016) 64-78 ( abstract )
  387. Xiaoxing Zhang et al.,
    Influence of humidity on the decomposition products and insulating characteristics of CF3I,
    IEEE Transactions on Dielectrics and Electrical Insulation 23 (2016) 819-828 ( abstract )
  388. Jingxiang Xu, Shandan Bai, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo,
    A theoretical study on sintering of Ni nanoparticles in the anode of solid oxide fuel cell under water vapor environment,
    IEEE 16th International Conference on Nanotechnology (2016) 884-887 ( abstract )
  389. Qiang Wang, Xiaohong Gu, Lanyu Li,
    The terahertz spectroscopic investigation and vibration analysis of triadimefon,
    Proc. SPIE 9856, Terahertz Physics, Devices, and Systems X (2016) 98560Z ( abstract )
  390. Georgia R. Montone, Eric Hermann, Anil K. Kandalam,
    Interaction of size-selected gold nanoclusters with dopamine,
    Proc. SPIE 10174, International Symposium on Clusters and Nanomaterials (2016) 1017404 ( abstract )
  391. Biao Zhou et al.,
    A Single-component Molecular Conductor with Metal-Metal Bonding, [Pd(hfdt)2] (hfdt: bis(trifluoromethyl)tetrathiafulvalenedithiolate),
    Chemistry Letters 45 (2016) 303-305 ( abstract )
  392. Quan Liu et al.,
    Improving Memory Performances by Adjusting the Symmetry and Polarity of O-Fluoroazobenzene-Based Molecules,
    Chemistry - An Asian Journal 11 (2016) 512-519 ( abstract )
  393. Bo Xu, Zhenqian Chen, Qiang Ma,
    Effect of high-voltage electric field on formaldehyde diffusion within building materials,
    Building and Environment 95 (2016) 372-380 ( abstract )
  394. Zhigang Wei et al.,
    The effect of pH on the adsorption of arsenic(III) and arsenic(V) at the TiO2 anatase [1 0 1] surface,
    Journal of Colloid and Interface Science 462 (2016) 252-259 ( abstract )
  395. Zhaoyi Tan, Liang Dong, Zhaoya Huang, Liang Du, Xiaolin Wang,
    A theoretical study on the selective adsorption of NH4+ and Cs+ on the phosphomolybdate ion,
    Colloids and Surfaces A 502 (2016) 74-80 ( abstract )
  396. Elba Xochitiotzi-Flores et al.,
    On the structure of meso-substituted F-BODIPYs and their assembly in molecular crystals: An experimental-theoretical approach,
    Journal of Organometallic Chemistry 805 (2016) 148-157 ( abstract )
  397. Kate E. McPherson, Libero J. Bartolotti, Andrew T. MoreheadJr., and Andrew L. Sargent,
    Utility of the Nudged Elastic Band Method in Identifying the Minimum Energy Path of an Elementary Organometallic Reaction Step,
    Organometallics 35 (2016) 1861-1865 ( abstract )
  398. Ashley N. Wercholuk et al.,
    Incorporation of fluorophore-cholesterol conjugates into liposomal and mycobacterial membranes,
    Bioorganic & Medicinal Chemistry 24 (2016) 1045-1049 ( abstract )
  399. Chandrani Pramanik et al.,
    A mechanistic study of the interaction of water-soluble borate glass with apatite-bound heterocyclic nitrogen-containing bisphosphonates,
    Acta Biomaterialia 31 (2016) 339-347 ( abstract )
  400. Zhisen Zhang et al.,
    Steered molecular dynamics study of inhibitor binding in the internal binding site in dehaloperoxidase-hemoglobin,
    Biophysical Chemistry 211 (2016) 28-38 ( abstract )
  401. Zhang Junjiao et al.,
    Pretreatment mechanism of β-O-4 lignin during phosphoric acid-acetone process based on density functional theory and molecular dynamic simulations,
    International Journal of Agricultural and Biological Engineering 9 (2016) 127-136 ( abstract )
  402. Kang Peng et al.,
    Generation mechanism of NOx and N2O precursors (NH3 and HCN) from aspartic acid pyrolysis: A DFT study,
    International Journal of Agricultural and Biological Engineering 9 (2016) 166-176 ( abstract )
  403. Huo Po et al.,
    Hydrolysis Lignin as a Sorbent and Basis for Solid Composite Biofuel,
    Advances in Bioscience and Biotechnology 7 (2016) 501-530 ( abstract )
  404. Francesco Caruso et al.,
    The in vitro antitumor activity of arene-ruthenium(II) curcuminoid complexes improves when decreasing curcumin polarity,
    Journal of Inorganic Biochemistry 162 (2016) 44-51 ( abstract )
  405. Cui Zhao et al.,
    Functionalized metal-organic polyhedra hybrid membranes for aromatic hydrocarbons recovery,
    AIChE Journal 62 (2016) 3706-3716 ( abstract )
  406. Li Yang, Chih-Wei Chang and Shiang-Tai Lin,
    A novel multiscale approach for rapid prediction of phase behaviors with consideration of molecular conformations,
    AIChE Journal 62 (2016) 4047-4054 ( abstract )
  407. Anam Saeed, Mohammednoor Altarawneh, Bogdan Z. Dlugogorski,
    Photodecomposition of bromophenols,
    Chemosphere 150 (2016) 749-758 ( abstract )
  408. Dandan Wang et al.,
    CO2-sensing properties and mechanism of nano-SnO2 thick-film sensor,
    Sensors and Actuators B 227 (2016) 73-84 ( abstract )
  409. Jong Woo Jeong, Boddu Ananda Rao, Jae-Young Lee, Ji-Yong Hwang, Young-A Son,
    An 'OFF-ON' fluorescent chemosensor based on rhodamine 6G-2-chloronicotinaldehyde for the detection of Al3+ ions: Part II,
    Sensors and Actuators B 227 (2016) 227-241 ( abstract )
  410. Yanping Chen, Hongwei Qin, Xiaofeng Wang, Ling Li, Jifan Hu,
    Acetone sensing properties and mechanism of nano-LaFeO3 thick-films,
    Sensors and Actuators B 235 (2016) 56-66 ( abstract )
  411. Bo Xiao, Yan-chun Li, Xue-fang Yu, Jian-bo Cheng,
    MXenes: Reusable materials for NH3 sensor or capturer by controlling the charge injection,
    Sensors and Actuators B 235 (2016) 103-109 ( abstract )
  412. Katie W. Corum, Sara E. Mason,
    Using density functional theory to study shape-reactivity relationships in Keggin Al-nanoclusters,
    Water Research 102 (2016) 413-420 ( abstract )
  413. J. Aubrecht and L. Kalvoda,
    Development of Ammonia Gas Sensor Using Optimized Organometallic Reagent,
    Journal of Sensors (2016) 8425758 ( abstract )
  414. Xuan-Wen Liu et al.,
    Synthesis, Structure, and DFT Studies of a Novel 1D Alternating Copper(II) Chain Polymer With 4,4'-Bipyridine and Dimethylglyoxime Mixed Ligand,
    Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry 46 (2016) 1680-1684 ( abstract )
  415. Jie Tang, Peng Wu, Xiandeng Hou, Kailai Xu,
    Modification-free and N-acetyl-L-cysteine-induced colorimetric response of AuNPs: A mechanistic study and sensitive Hg2+ detection,
    Talanta 159 (2016) 87-92 ( abstract )
  416. David P. Farrell, Andrew L. Sargent & William E. Allen,
    Anion binding by fluorescent Fmoc-protected amino acids,
    Supramolecular Chemistry 28 (2016) 45-52 ( abstract )
  417. Suresh B. Vepuri, H.C. Devarajegowda, Mahmoud E. Soliman,
    Synthesis, characterization and molecular modelling of a novel dipyridamole supramolecule - X-ray structure, quantum mechanics and molecular dynamics study to comprehend the hydrogen bond structure-activity relationship,
    Journal of Molecular Structure 1105 (2016) 194-204 ( abstract )
  418. Sameerah I. Al-Saeedi, Abdel-Nasser M.A. Alaghaz, Reda A. Ammar,
    Synthesis, spectroscopic characterization and electrochemical studies of Girard's T chromone complexes,
    Journal of Molecular Structure 1111 (2016) 201-213 ( abstract )
  419. Alireza Najafi Chermahini, Hossein Farrokhpour, Abbas Zeinodini,
    Adsorption of some important tautomers of 5-amino tetrazole on the (001) and (101) surfaces of anatase: Theoretical study,
    Journal of Molecular Structure 1121 (2016) 203-214 ( abstract )
  420. Uday Das, Basab Chattopadhyay, Dipak K. Hazra, Vommina V. Sureshbabu, Alok K. Mukherjee,
    Two carbamate derivatives with Z'=2 and 3: An interplay of strong and weak hydrogen bonds,
    Journal of Molecular Structure 1122 (2016) 290-298 ( abstract )
  421. W.D.S.A. Miranda, S.S. Coutinho, M.S. Tavares, E. Moreira, D.L. Azevedo,
    Ab initio vibrational and thermodynamic properties of adamantane, sila-adamantane (Si10H16), and C9Si1H16 isomers,
    Journal of Molecular Structure 1122 (2016) 299-308 ( abstract )
  422. Michael Mananghaya, Lawrence Phoa Belo, Arnel Beltran,
    Adsorption of hydrogen in Scandium/Titanium decorated nitrogen doped carbon nanotube,
    Materials Chemistry and Physics 180 (2016) 357-363 ( abstract )
  423. Marjan Nezafati, Kyu Cho, Anit Giri, Chang-Soo Kim,
    DFT study on the water molecule adsorption and the surface dissolution behavior of Mg alloys,
    Materials Chemistry and Physics 182 (2016) 347-358 ( abstract )
  424. M.X. Xiao, H.Y. Song, Z.M. Ao, T.H. Xu, L.L. Wang,
    Electric field modulated half-metallicity of semichlorinated GaN nanosheets,
    Solid State Communications 245 (2016) 5-10 ( abstract )
  425. W.X. Zhang, G.D. Sun, L. Zhao,
    Tuning electronic properties of fully hydrogenated AlN nanosheets by external electric field: A van der Waals density functional study,
    Solid State Communications 248 (2016) 105-109 ( abstract )
  426. Seung Hyun Baek et al.,
    Detection of Methomyl, a Carbamate Insecticide, in Food Matrices Using Terahertz Time-Domain Spectroscopy,
    Journal of Infrared, Millimeter, and Terahertz Waves 37 (2016) 486-497 ( abstract )
  427. Brad A. Steele, Ivan I. Oleynik,
    Sodium pentazolate: A nitrogen rich high energy density material,
    Chemical Physics Letters 643 (2016) 21-26 ( abstract )
  428. Na Liu, Hui-Yan Zhao, Li-Jia Zheng, Sheng-Li Qin, Ying Liu,
    Prediction of structures and infrared spectra of the candidate circumstellar molecules SinOm,
    Chemical Physics Letters 644 (2016) 219-224 ( abstract )
  429. Jinqian Ye, Qingyi Shao, Xiyuan Wang, Tairan Wang,
    Effects of B, N, P and B/N, B/P pair into zigzag single-walled carbon nanotubes: A first-principle study,
    Chemical Physics Letters 646 (2016) 95-101 ( abstract )
  430. Jinxiang Liu et al.,
    Understanding effect of structure and stability on transformation of CH4 hydrate to CO2 hydrate,
    Chemical Physics Letters 648 (2016) 75-80 ( abstract )
  431. Jiao Li, Yanqi Liu, Jingjing Zhang, Xiaogang Liang, Haiming Duan,
    Density functional theory study of the adsorption of hydrogen atoms on Cu2X (X = 3d) clusters,
    Chemical Physics Letters 651 (2016) 137-143 ( abstract )
  432. Meixia Xiao et al.,
    Strain modulating half-metallicity of semifluorinated GaN nanosheets,
    Chemical Physics Letters 653 (2016) 42-46 ( abstract )
  433. Hongwei Gao,
    DFT study of the adsorption properties of single Pt, Pd, Ag, In and Sn on the γ-Al2O3 (1 1 0) surface,
    Chemical Physics Letters 657 (2016) 11-17 ( abstract )
  434. Yang Gao, Li Mei Zhang, Chun Cai Kong, Zhi Mao Yang, Yong Mei Chen,
    NO adsorption and dissociation on palladium clusters: The importance of charged state and metal doping,
    Chemical Physics Letters 658 (2016) 7-11 ( abstract )
  435. Wei Li et al.,
    Strong adsorption of Al-doped carbon nanotubes toward cisplatin,
    Chemical Physics Letters 658 (2016) 162-167 ( abstract )
  436. Xiang Xiao, Hong Li, Jun Tie, Jing Lu,
    Effect of edge modification on the zigzag BC2N nanoribbons,
    Chemical Physics Letters 658 (2016) 234-239 ( abstract )
  437. Bin Zheng, Lian Li Wang, Lifei Du, Kuo-Wei Huang, Huiling Du,
    ZIF-8 gate tuning via terminal group modification: A computational study,
    Chemical Physics Letters 658 (2016) 270-275 ( abstract )
  438. Jinxiang Liu et al.,
    Theoretical investigation of exchange of N2 and H2 in sII clathrate hydrates,
    Chemical Physics Letters 660 (2016) 266-271 ( abstract )
  439. Chunmei Tang, Zhiguo Wang, Xue Zhang, Ninghua Wen,
    The hydrogen storage properties of Na decorated small boron cluster B6Na8,
    Chemical Physics Letters 661 (2016) 161-167 ( abstract )
  440. Xiuli Hou, Qiang Hu, Peng Zhang, Jianli Mi,
    Oxygen reduction reaction on nitrogen-doped graphene nanoribbons: A density functional theory study,
    Chemical Physics Letters 663 (2016) 123-127 ( abstract )
  441. Qi Liang Lu, Qi Quan Luo, Shou Guo Huang, Yi De Li,
    Structural transition of (InSb)n clusters at n = 6–10,
    Chemical Physics Letters 663 (2016) 128-132 ( abstract )
  442. Jia Zhou, Yang Li, Xiaohong Wu, Wei Qin,
    Modulating the Electronic and Optical Properties of Tetragonal ZnSe Monolayers by Chalcogen Dopants,
    ChemPhysChem 17 (2016) 1993-1998 ( abstract )
  443. Atsushi Sakai, Eisuke Ohta, Yasunori Matsui, Seiji Tsuzuki, and Hiroshi Ikeda,
    Room-Temperature Phosphorescence of Crystalline Metal-Free Organoboron Complex,
    ChemPhysChem 17 (2016) 4033-4036 ( abstract )
  444. Zhaoyong Lin et al.,
    A Floating Sheet for Efficient Photocatalytic Water Splitting,
    Advanced Energy Materials 6 (2016) 1600510 ( abstract )
  445. Chunmei Tang et al.,
    The hydrogen storage properties of the Ti decorated benzene-Ti-graphene sandwich-type structures,
    International Journal of Hydrogen Energy 41 (2016) 1035-1043 ( abstract )
  446. Xiaoxia Han et al.,
    Mechanism studies concerning carbon deposition effect of CO methanation on Ni-based catalyst through DFT and TPSR methods,
    International Journal of Hydrogen Energy 41 (2016) 8401-8411 ( abstract )
  447. Xue Zhang, Chunmei Tang, Quanguo Jiang,
    Electric field induced enhancement of hydrogen storage capacity for Li atom decorated graphene with Stone-Wales defects,
    International Journal of Hydrogen Energy 41 (2016) 10776-10785 ( abstract )
  448. Michael Mananghaya, Dennis Yu, Gil Nonato Santos,
    Hydrogen adsorption on boron nitride nanotubes functionalized with transition metals,
    International Journal of Hydrogen Energy 41 (2016) 13531-13539 ( abstract )
  449. Chunmei Tang, Xue Zhang,
    The hydrogen storage capacity of Sc atoms decorated porous boron fullerene B40: A DFT study,
    International Journal of Hydrogen Energy 41 (2016) 16992-16999 ( abstract )
  450. Lihong Zhang, Huarui Wu,
    Metal decorated graphyne and its boron nitride analog as versatile materials for energy storage: Providing reference for the Lithium-ion battery of wireless sensor nodes,
    International Journal of Hydrogen Energy 41 (2016) 17471-17483 ( abstract )
  451. Pingping Liu, Hong Zhang, Xinlu Cheng, Yongjian Tang,
    Ti-decorated B38 fullerene: A high capacity hydrogen storage material,
    International Journal of Hydrogen Energy 41 (2016) 19123-19128 ( abstract )
  452. Xilin Zhang, Zhansheng Lu, Zongxian Yang,
    The mechanism of oxygen reduction reaction on CoN4 embedded graphene: A combined kinetic and atomistic thermodynamic study,
    International Journal of Hydrogen Energy 41 (2016) 21212-21220 ( abstract )
  453. Ming-Fei Wang, Zhi-Jun Zuo, Rui-Peng Ren, Zhi-Hua Gao, and Wei Huang,
    Theoretical Study on Catalytic Pyrolysis of Benzoic Acid as a Coal-Based Model Compound,
    Energy & Fuels 30 (2016) 2833-2840 ( abstract )
  454. Mingqiang Li, Zhongxiao Zhang, Xiaojiang Wu, and Junjie Fan,
    Experiment and Mechanism Study on the Effect of Kaolin on Melting Characteristics of Zhundong Coal Ash,
    Energy & Fuels 30 (2016) 7763-7769 ( abstract )
  455. Yang Liu, Jianbo Hu, Xiaoli Ma, Jing Liu, Y.S. Lin,
    Mechanism of CO2 adsorption on Mg/DOBDC with elevated CO2 loading,
    Fuel 181 (2016) 340-346 ( abstract )
  456. Masoumeh Mousavi, Tahereh Abdollahi, Farideh Pahlavan, Elham H. Fini,
    The influence of asphaltene-resin molecular interactions on the colloidal stability of crude oil,
    Fuel 183 (2016) 262-271 ( abstract )
  457. Yang Liu, Hailong Li, Jing Liu,
    Theoretical prediction the removal of mercury from flue gas by MOFs,
    Fuel 184 (2016) 474-480 ( abstract )
  458. Lei Liu, Jing Jin, Yuyu Lin, Fengxiao Hou, Shengjuan Li,
    The effect of calcium on nitric oxide heterogeneous adsorption on carbon: A first-principles study,
    Energy 106 (2016) 212-220 ( abstract )
  459. Yanfang Zhao, Haiying Yang, Bing Yang, Zhixiang Liu, Ping Yang,
    Effects of uniaxial stress on the electrical structure and optical properties of Al-doped n-type ZnO,
    Solar Energy 140 (2016) 21-26 ( abstract )
  460. Yanan Zhou et al.,
    Theoretical insight into the enhanced CH4 desorption via H2O adsorption on different rank coal surfaces,
    Journal of Energy Chemistry 25 (2016) 677-682 ( abstract )
  461. Wenju Wang & Yingyu Cao,
    Steam reforming of glycerol for syngas generation under cold plasma conditions: A DFT study,
    International Journal of Green Energy 13 (2016) 1298-1304 ( abstract )
  462. Meixiang Gao, Minhua Zhang, Yingzhe Yu,
    Study on the Reaction Species of 1, 3-Butadiene Formation from Bio-ethanol on ZrO2,
    Catalysis Letters 146 (2016) 2450-2457 ( abstract )
  463. Nobuhiko Ota, Masazumi Tamura, Yoshinao Nakagawa, Kazu Okumura, and Keiichi Tomishige,
    Performance, Structure, and Mechanism of ReO2-Pd/CeO2 Catalyst for Simultaneous Removal of Vicinal OH Groups with H2,
    ACS Catalysis 6 (2016) 3213-3226 ( abstract )
  464. Liangbing Ding et al.,
    Activating Edge Sites on Pd Catalysts for Selective Hydrogenation of Acetylene via Selective Ga2O3 Decoration,
    ACS Catalysis 6 (2016) 3700-3707 ( abstract )
  465. S. Gupta et al.,
    Co-Ni-B nanocatalyst for efficient hydrogen evolution reaction in wide pH range,
    Applied Catalysis B 192 (2016) 126-133 ( abstract )
  466. Yuxian Wang, Zhimin Ao, Hongqi Sun, Xiaoguang Duan, Shaobin Wang,
    Activation of peroxymonosulfate by carbonaceous oxygen groups: experimental and density functional theory calculations,
    Applied Catalysis B 198 (2016) 295-302 ( abstract )
  467. Lixia Yang et al.,
    Theoretical analyses of organic acids assisted surface-catalyzed reduction of CrVI on TiO2 nanowire arrays,
    Applied Catalysis B 198 (2016) 508-515 ( abstract )
  468. Li-Hua Gan, Dan Lei and Patrick W. Fowler,
    Structural interconnections and the role of heptagonal rings in endohedral trimetallic nitride template fullerenes,
    Journal of Computational Chemistry 37 (2016) 1907-1913 ( abstract )
  469. Aldo Ponce et al.,
    Elucidation of the Fe(III) Gallate Structure in Historical Iron Gall Ink,
    Analytical Chemistry 88 (2016) 5152-5158 ( abstract )
  470. Geancarlo Zanatta et al.,
    Two Binding Geometries for Risperidone in Dopamine D3 Receptors: Insights on the Fast-Off Mechanism through Docking, Quantum Biochemistry, and Molecular Dynamics Simulations,
    ACS Chemical Neuroscience 7 (2016) 1331-1347 ( abstract )
  471. Wei Shi, Yabin Chen, Xin Chen, Zhengfeng Xie, Yonghai Hui,
    Simple-structured, hydrazinecarbothioamide derivatived dual-channel optical probe for Hg2+ and Ag+,
    Journal of Luminescence 174 (2016) 56-62 ( abstract )
  472. Catherine Riddle et al.,
    Characterization of pentavalent and hexavalent americium complexes in nitric acid using X-ray absorption fine structure spectroscopy and first-principles modeling,
    Journal of Radioanalytical and Nuclear Chemistry 309 (2016) 1087-1095 ( abstract )
  473. Yumei Wang, Kui Yao, Meysam Sharifzadeh Mirshekarloo and Francis Eng Hock Tay,
    Effects and Mechanism of Combinational Chemical Agents on Solution-Derived K0.5Na0.5NbO3 Piezoelectric Thin Films,
    Journal of the American Ceramic Society 99 (2016) 1631-1636 ( abstract )
  474. Yuhua Chi et al.,
    Effect of alloying on the stabilities and catalytic properties of Pt-Au bimetallic subnanoclusters: a theoretical investigation,
    Journal of Nanoparticle Research 18 (2016) 78 ( abstract )
  475. Changlong Tan, Dan Sun, Long Zhou, Xiaohua Tian, Yuewu Huang,
    Nd-doped ZnO monolayer: High Curie temperature and large magnetic moment,
    Superlattices and Microstructures 98 (2016) 416-422 ( abstract )
  476. Nassim Ahmed Mahammedi, Marhoun Ferhat, Rachid Belkada,
    Prediction of indirect to direct band gap transition under tensile biaxial strain in type-I guest-free silicon clathrate Si46: A first-principles approach,
    Superlattices and Microstructures 100 (2016) 296-305 ( abstract )
  477. Nurdiana Nordin, Azhar Ariffin, Mohammad Noh Daud, Yoke-Leng Sim,
    Unexpected cleavage of C-S bond in the hydrazination of 2-((3,5-di-tert-butyl-4-hydroxybenzyl)thio) nicotinate: synthesis and mechanistic studies by kinetic and computational approaches,
    Tetrahedron 72 (2016) 883-890 ( abstract )
  478. Ian Harvey Arellano, Junhua Huang, Phillip Pendleton,
    Computational insights into the molecular interaction and ion-pair structures of a novel zinc-functionalized ionic liquid, [Emim][Zn(TFSI)3],
    Spectrochimica Acta Part A 153 (2016) 6-15 ( abstract )
  479. Qiangqiang Liu et al.,
    Nitrogen-Rich Energetic Metal-Organic Framework: Synthesis, Structure, Properties, and Thermal Behaviors of Pb(II) Complex Based on N,N-Bis(1H-tetrazole-5-yl)-Amine,
    Materials 9 (2016) 681 ( abstract )
  480. Yinzhu Jiang et al.,
    Prussian Blue@C Composite as an Ultrahigh-Rate and Long-Life Sodium-Ion Battery Cathode,
    Advanced Functional Materials 26 (2016) 5315-5321 ( abstract )
  481. Jiayuan Li et al.,
    Mechanistic Insights on Ternary Ni2−xCoxP for Hydrogen Evolution and Their Hybrids with Graphene as Highly Efficient and Robust Catalysts for Overall Water Splitting,
    Advanced Functional Materials 26 (2016) 6785-6796 ( abstract )
  482. Hong-Jian Feng, Jinsong Huang, Xiao Cheng Zeng,
    Bias Poling of Organic Layer-Mediated Interface in Perovskite Heterostructure α-HC(NH2)2PbI3/TiO2,
    Advanced Materials Interfaces 3 (2016) 1600267 ( abstract )
  483. Xiaogang Yang and Dongpeng Yan,
    Strongly Enhanced Long-Lived Persistent Room Temperature Phosphorescence Based on the Formation of Metal-Organic Hybrids,
    Advanced Optical Materials 4 (2016) 897-905 ( abstract )
  484. Guoling Fan and Dongpeng Yan,
    Two-Component Orderly Molecular Hybrids of Diphenylanthracene: Modulation of Solid-State Aggregation toward Tunable Photophysical Properties and Highly Enhanced Electrochemiluminescence,
    Advanced Optical Materials 4 (2016) 2139-2147 ( abstract )
  485. Sourav Kr. Saha, Abhiram Hens, Naresh Chandra Murmu, Priyabrata Banerjee,
    A comparative density functional theory and molecular dynamics simulation studies of the corrosion inhibitory action of two novel N-heterocyclic organic compounds along with a few others over steel surface,
    Journal of Molecular Liquids 215 (2016) 486-495 ( abstract )
  486. Michael Mananghaya, Michael Angelo Promentilla, Kathleen Aviso, Raymond Tan,
    Theoretical investigation of the solubilization of COOH-functionalized single wall carbon nanotubes in water,
    Journal of Molecular Liquids 215 (2016) 780-786 ( abstract )
  487. A.H. El-Askalany, S.I. Mostafa, K. Shalabi, A.M. Eid, S. Shaaban,
    Novel tetrazole-based symmetrical diselenides as corrosion inhibitors for N80 carbon steel in 1 M HCl solutions: Experimental and theoretical studies,
    Journal of Molecular Liquids 223 (2016) 497-508 ( abstract )
  488. Chao Yu et al.,
    Water/ethanol complexation induced solubility variation of hexaquocobalt(II) bis (p-toluenesulfonate) and hexaquonickel(II) bis (p-toluenesulfonate),
    Journal of Molecular Liquids 224 (2016) 139-145 ( abstract )
  489. M Abdus Salam, Bawadi Abdullah, Anita Ramli, I.M Mujtaba,
    Structural feature based computational approach of toxicity prediction of ionic liquids: Cationic and anionic effects on ionic liquids toxicity,
    Journal of Molecular Liquids 224 (2016) 393-400 ( abstract )
  490. N. Osiecka, Z. Galewski, E. Juszynska-Galązka, M. Massalska-Arodz,
    Studies of reorganization of the molecules during smectic A–smectic C phase transition using infrared spectroscopy and generalized two-dimensional correlation analysis,
    Journal of Molecular Liquids 224 (2016) 677-683 ( abstract )
  491. M.V. Ryzhkov, N.I. Medvedeva, B. Delley,
    Electronic structure and stability of metal-carbon nanoparticles with Cr, Mn, Fe and W impurities,
    Polyhedron 109 (2016) 182-189 ( abstract )
  492. Oriel Sanchez et al.,
    Remarkable in vitro anti-HIV activity of new silver(I)- and gold(I)-N-heterocyclic carbene complexes. Synthesis, DNA binding and biological evaluation,
    Polyhedron 110 (2016) 14-23 ( abstract )
  493. Jun Yi, Wenhong Yang and Wen-Hua Sun,
    Quantitative Investigation of the Electronic and Steric Influences on Ethylene Oligo/Polymerization by 2-Azacyclyl-6-aryliminopyridylmetal (Fe, Co, and Cr) Complexes,
    Macromolecular Chemistry and Physics 217 (2016) 757-764 ( abstract )
  494. Alexander E. Kobryn, Sergey Gusarov and Karthik Shankar,
    The Effect of Molecular Structure and Environment on the Miscibility and Diffusivity in Polythiophene-Methanofullerene Bulk Heterojunctions: Theory and Modeling with the RISM Approach,
    Polymers 8 (2016) 136 ( abstract )
  495. Mehmet Simsek,
    Electro-optical properties of the perfect reflector material: Poly(3-thiophene boronic acid) semiconducting polymer,
    Polymer Engineering & Science 56 (2016) 707-714 ( abstract )
  496. Yu-Jin Kim, Seon-Yeong Gwon, Sung-Hoon Kim,
    Synthesis and VOC ethylamine sensing properties of new colorimetric chemosensor based on thiobarbituric-isophorone chromophore,
    Fibers and Polymers 17 (2016) 1801-1805 ( abstract )
  497. Xiaochuan Li, Dandan Shan, Changkyeom Kim & Young-A Son,,
    The excited-state intramolecular proton transfer fluorescence of HBT derivative induced by solvent polarity,
    Molecular Crystals and Liquid Crystals 635 (2016) 158-166 ( abstract )
  498. Xiaochuan Li, Dandan Shan, Wooram Oh & Young-A Son,
    A bright yellow emissive dye configured by attaching triarylamine to naphthalimide with -NHN= bridge,
    Molecular Crystals and Liquid Crystals 635 (2016) 172-180 ( abstract )
  499. Xiaochuan Li, Guangqian Ji, Wooram Oh & Young-A Son,
    Charge transfer modulated photochromic reactivity by incorporation picolylamine to a diarylethene unit,
    Molecular Crystals and Liquid Crystals 636 (2016) 1-9 ( abstract )
  500. Suhana Mohd Said, Mohamad Syafie Mahmood, Mohammad Noh Daud, Mohd Faizul Mohd Sabri & Nor Asrina Sairi,
    Structure-electronics relations of discotic liquid crystals from a molecular modelling perspective,
    Liquid Crystals 43 (2016) 2092-2113 ( abstract )
  501. J. Pilo et al.,
    Effect of the transition metal ratio on bulk and thin slab double perovskite Sr2FeMoO6,
    Microelectronic Engineering 162 (2016) 110-113 ( abstract )
  502. Junxun Jin, Huimin Gao, Xumeng Chen, Yongjun Peng, Fanfei Min,
    The flotation of aluminosilicate polymorphic minerals with anionic and cationic collectors,
    Minerals Engineering 99 (2016) 123-132 ( abstract )
  503. Francesca Piana et al.,
    Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR,
    Soft Matter 12 (2016) 4034-4043 ( abstract )
  504. Xiangfeng Chen, Shiliang Jia, Ning Ding, Jianbo Shi and Zhenhua Wang,
    Capture of aromatic organic pollutants by hexagonal boron nitride nanosheets: density functional theoretical and molecular dynamic investigation,
    Environmental science: Nano 3 (2016) 1493-1503 ( abstract )
  505. Hai Wang, Huazhi Zeng, Qingkun Li, Jun Shen,
    Superlattice supertoughness of TiN/MN (M = V, Nb, Ta, Mo, and W): First-principles study,
    Thin Solid Films 607 (2016) 59-66 ( abstract )
  506. Liangzhi Xia, Qing Liu,
    Lithium doping on covalent organic framework-320 for enhancing hydrogen storage at ambient temperature,
    Journal of Solid State Chemistry 244 (2016) 1-5 ( abstract )
  507. Mohammadreza Askaripour Lahiji, Ali Abdolahzadeh Ziabari,
    First–principle calculation of the elastic, band structure, electronic states, and optical properties of Cu–doped ZnS nanolayers,
    Physica B: Condensed Matter 501 (2016) 146-152 ( abstract )
  508. Chao Yu, Zhijuan Huang, Zuoxiang Zeng, Weilan Xue,
    Thermodynamic Models for Correlation of Solubility of Hexaquocobalt(II) Bis(p-toluenesulfonate) in Liquid Mixtures of Water and Ethanol from 288.15 to 333.15 K,
    Journal of Solution Chemistry 45 (2016) 395-409 ( abstract )
  509. Hyein Guk et al.,
    Thermostable Artificial Solid-Electrolyte Interface Layer Covalently Linked to Graphite for Lithium Ion Battery: Molecular Dynamics Simulations,
    Journal of the Electrochemical Society 163 (2016) A917-A922 ( abstract )
  510. Mazmira Mohamad et al.,
    Optoelectronic Characterization of Cu-Phthalocyanine Molecule and β-Molecular Crystal for Organic Photovoltaic Applications,
    ECS J. Solid State Sci. Technol. 5 (2016) M58-M62 ( abstract )
  511. K.F. Khaled and A. M El-Sherik,
    Validation of a Predictive Model for Corrosion inhibition of API 5L X60 Steel in Chloride Solution,
    International Journal of Electrochemical Science 11 (2016) 2377-2391 ( article )
  512. Blessing Adindu, Cynthia Ogukwe, Francis Eze, and Emeka Oguzie,
    Exploiting the Anticorrosion Effects of Vernonia Amygdalina Extract for Protection of Mild Steel in Acidic Environments,
    Journal of Electrochemical Science and Technology 7 (2016) 251-262 ( abstract )
  513. Jing Li et al.,
    Shape-controlled synthesis of Pd polyhedron supported on polyethyleneimine-reduced graphene oxide for enhancing the efficiency of hydrogen evolution reaction,
    Journal of Power Sources 302 (2016) 343-351 ( abstract )
  514. L.X. Chen et al.,
    A new strategy to improve the high-rate performance of hydrogen storage alloys with MoS2 nanosheets,
    Journal of Power Sources 333 (2016) 17-23 ( abstract )
  515. Ke Jing Li, Qing Yi Shao, Juan Zhang, Xin Hua Yao,
    The stability and electronic structure of lithium adsorbed in triplet form of (5.0) carbon nanotubes and (5.0) boron nitrogen nanotubes: Density functional theory studies,
    Modern Physics Letters B 30 (2016) 1650220 ( abstract )
  516. Davood Farmanzade, Leila Tabari,
    Characterization of the fullerene end-functionalized ZnO nanotube: A computational study,
    Journal of Theoretical and Computational Chemistry 15 (2016) 1650031 ( abstract )
  517. Ahmad Irfan, Abdullah G. Al-Sehemi, Aijaz Rasool Chaudhry, Shabbir Muhammad,
    A first-principles study of the linear and nonlinear optical properties of isoxazole derivatives,
    Journal of Theoretical and Computational Chemistry 15 (2016) 1650060 ( abstract )
  518. Lokman Ali, Zahidur Rahaman, Atikur Rahman,
    The structural, elastic and optical properties of ScM (M=Rh, Cu, Ag, Hg) intermetallic compounds under pressure by ab initio simulations,
    International Journal of Computational Materials Science and Engineering 5 (2016) 1650024 ( abstract )
  519. Feng Cui-Ju, Mi Bin-Zhou,
    Configurations and magnetic properties of Mn-B binary clusters,
    Journal of Magnetism and Magnetic Materials 405 (2016) 117-121 ( abstract )
  520. Zaahel Mata-Pinzon, Ariel A. Valladares, Renela M. Valladares, Alexander Valladares,
    Superconductivity in Bismuth. A New Look at an Old Problem,
    Plos One 11 (2016) 0147645 ( abstract )
  521. Alicja Gackowska, Maciej Przybylek, Waldemar Studzinski, Jerzy Gaca,
    Formation of chlorinated breakdown products during degradation of sunscreen agent, 2-ethylhexyl-4-methoxycinnamate in the presence of sodium hypochlorite,
    Environmental Science and Pollution Research 23 (2016) 1886-1897 ( abstract )
  522. Liang Zhao et al.,
    Molecular Modeling for Petroleum-Related Applications,
    Structure and Bonding 168 (2016) 121-177 ( abstract )
  523. Qing Zhu Liu et al.,
    Experimental and theoretical studies on a novel helical architecture driven by hydrogen and halogen bonding interactions,
    Journal of Chemical Sciences 128 (2016) 1895-1904 ( abstract )
  524. Thi Thu Trang Bui et al.,
    Synthesis and characterization of medium band gap polymers with phosphole[3,2-b:4,5-b']dithiophene oxide as acceptor unit and their application for polymer photovoltaic devices,
    Synthetic Metals 215 (2016) 235-242 ( abstract )
  525. Shih-Jye Sun, Ken-Huang Lin, Shin-Pon Ju, Jia-Yun Li,
    Electronic and Structural Properties of Ultrathin Molybdenum Nanowires by Density Functional Theory Calculations,
    Science of Advanced Materials 8 (2016) 1648-1655 ( abstract )
  526. Venkatesh Sadhana et al.,
    Theoretical and experimental studies on formation of diethylzinc-triphenylphosphine complex,
    Phosphorus, Sulfur, and Silicon and the Related Elements 191 (2016) 35-40 ( abstract )
  527. Ning C. Zhang, Juan Ren & Xiao J. Peng,
    Mg/Ca decorated on carbon-doped boron nitride sheet: Application for gas adsorption,
    Fullerenes, Nanotubes and Carbon Nanostructures 24 (2016) 298-304 ( abstract )
  528. Vladimir A Basiuk & Efrain Gonzalez-Luciano,
    Noncovalent interactions of amino acids with fullerene C60: A dispersion-corrected DFT study,
    Fullerenes, Nanotubes and Carbon Nanostructures 24 (2016) 371-379 ( abstract )
  529. Qing Ma et al.,
    Construction of New Insensitive Explosives: Fused N5-Chain N1,N3,N5-(1,2,3,4-Tetrazole -5-Nitro)-1,3,5-Triamino-2,4,6-Trinitrobenzene Derivatives,
    Polycyclic Aromatic Compounds 36 (2016) 639-655 ( abstract )
  530. Huiming Zhang, He Bian, Shiguo Zhang,
    Study on the catalytic activity of vanadium doped TiO2: Anatase-to-rutile phase transition,
    Russian Journal of Physical Chemistry A 90 (2016) 60-64 ( abstract )
  531. Lili Ma, Xin Chen,
    Adsorption of naphthenic acids to the nitrogen-coordinated transition-metal embedded graphene: A DFT study,
    Russian Journal of Physical Chemistry B 10 (2016) 1027-1031 ( abstract )
  532. Hui-Yan Zhao, Hong-Man Ma, Jing Wang and Ying Liu,
    Eu@Sc20C60: Magnetic Volleyballene,
    Chinese Physics Letters 33 (2016) 108105 ( abstract )
  533. Lv Jin, Zhang Jiang-Yan, Liang Rui-Rui, Wu Hai-Shun,
    Structures, stabilities, and magnetic properties of the FenAu (n = 1-12) clusters,
    Chinese Physics B 25 (2016) 063103 ( abstract )
  534. Qing-Yin Zhang et al.,
    Thermodynamic and transport properties of spiro-(1,1')-bipyrrolidinium tetrafluoroborate and acetonitrile mixtures: A molecular dynamics study,
    Chinese Physics B 25 (2016) 066102 ( abstract )
  535. Jiang Meng,
    Large adsorption energies for CO on Scn (n = 2−8, 13) nanoclusters,
    Chinese Physics B 25 (2016) 123601 ( abstract )
  536. Zong-Yan Zhao, Wen Yang and Pei-Zhi Yang,
    Electronic structure of O-doped SiGe calculated by DFT + U method,
    Chinese Physics B 25 (2016) 127101 ( abstract )
  537. Yang-Gang Wang, Xiao-Feng Yang, Jun Li,
    Theoretical studies of CO oxidation with lattice oxygen on Co3O4 surfaces,
    Chinese Journal of Catalysis 37 (2016) 193-198 ( abstract )
  538. Yongting Chen, Xing Hua, Shengli Chen,
    Theoretical study of stability of metal-N4 macrocyclic compounds in acidic media,
    Chinese Journal of Catalysis 37 (2016) 1166-1171 ( abstract )
  539. Zujin Yang, Xia Zhang, Yanxiong Fang, Zebao Rui, Hongbing Ji,
    Efficient oxidation of cinnamon oil to natural benzaldehyde over β-cyclodextrin-functionalized MWCNTs,
    Chinese Journal of Catalysis 37 (2016) 2086-2097 ( abstract )
  540. Qun Wang et al.,
    Interactions of Anionic and Neutral Serine with Pure and Metal-doped Graphene Studied by Density Functional Theory,
    Chinese Journal of Chemical Physics 29 (2016) 437-444 ( abstract )
  541. Zujin Yang, Yanxiong Fang, Hongbing Ji,
    Controlled release and enhanced antibacterial activity of salicylic acid by hydrogen bonding with chitosan,
    Chinese Journal of Chemical Engineering 24 (2016) 421-426 ( abstract )
  542. Zhang Fu-Lan, Huang Hui-Sheng, Xie Xiao-Hua,
    Theoretical Studies on the Thermal Decomposition Mechanism of Potassium Nitroformate,
    Chinese Journal of Structural Chemistry 35 (2016) 514-520 ( abstract )
  543. Yu-Huan Lu andHsin-Tsung Chen,
    CO2 Capture in Aluminum-Based Metal-organic Frameworks: A Theoretical Study,
    Journal of the Chinese Chemical Society 63 (2016) 459-464 ( abstract )
  544. Alireza Najafi Chermahini, Kamran Kermannezhad, Masoume Rezaei,
    Theoretical Studies on the Adsorption of 5-Aminotetrazole on Single-walled Carbon Nanotubes,
    Journal of the Chinese Chemical Society 63 (2016) 716-724 ( abstract )
  545. Dinglu Wu, Wen Jiang, Xiaoqiang Liu, Nianxiang Qiu, Ying Xue,
    Theoretical study about effects of H2O and Na+ on adsorption of CO2 on kaolinite surfaces,
    Chemical Research in Chinese Universities 32 (2016) 118-126 ( abstract )
  546. Mohamed Ezzat Khalifa, Muhammed S Al-Amoudi, Adil A Gobouri, Amar Merazga, Ahmed A Fadda,
    Synthesis of Novel Arylazothiazolyl-thiophene Dyes for Solar Cell and Nonlinear Optical Materials,
    Acta Chimica Slovenica 63 (2016) 121-128 ( abstract )
  547. Warren A. Wallace,
    Quantum entanglement in manganese(II) hexakisimidazole nitrate: on electronic structure imaging - A polarized neutron diffraction and DFT study,
    Journal of Physics: Conference Series 711 (2016) 012006 ( abstract )
  548. Fahimeh Shojaie,
    Theoretical Calculations of the Effect of Finite Length on the Structural Properties of Pristine and Nitrogen-doped Carbon Nanotubes,
    Physical Chemistry Research 4 (2016) 451-467 ( abstract )
  549. Nazim R. Guseinov, Gulzhan A. Baigarinova and Arkady M. Ilyin,
    Structural damaging in few -layer graphene due to the low energy electron irradiation,
    Advances in Nano Research 4 (2016) 45-50 ( article )
  550. S. C. Nwanonenyi, O. Ogbobe, I. C. Madufor and E. E. Oguzie,
    Inhibitive Performance of Hydroxypropyl Cellulose and Potassium Iodide on the Corrosion of Mild Steel in Sulphuric Acid Environment,
    American Chemical Science Journal 16 (2016) 28250 ( abstract )
  551. L. S. Novikov et al.,
    Erosion of carbon nanotube-based polymer nanocomposites exposed to oxygen plasma,
    Journal of Surface Investigation 10 (2016) 617-622 ( abstract )
  552. Renqing Lu, Dong Liu, Yukun Lu, Shutao Wang,
    The nature of interactions between [Cu2Cl3]--based ionic liquid and thiophene - A theoretical study,
    Journal of Saudi Chemical Society 20 (2016) 303-306 ( abstract )
  553. Ahmad Irfan et al.,
    The electro-optical and charge transport study of imidazolidin derivative: Quantum chemical investigations,
    Journal of Saudi Chemical Society 20 (2016) 680-685 ( abstract )
  554. Davood Farmanzadeh, Hamid Rezainejad,
    DFT Study of Adsorption of Diazinon, Hinosan, Chlorpyrifos and Parathion Pesticides on the Surface of B36N36 Nanocage and Its Fe Doped Derivatives as New Adsorbents,
    Acta Physico-Chimica Sinica 32 (2016) 1191-1198 ( abstract )
  555. Xixian Yang et al.,
    Enhanced Catalytic Activity of Carbon Nanotubes for the Oxidation of Cyclohexane by Filling with Fe, Ni, and FeNi alloy Nanowires,
    Australian Journal of Chemistry 69 (2016) 689-695 ( abstract )
  556. Yan-qun Wang and Gui-xiang Wang,
    Configuration and Stability of 1,1-Diamino-2,2-dinitroethylene (FOX-7) Embedded in Graphene,
    Bulletin of the Korean Chemical Society 37 (2016) 1571-1576 ( abstract )
  557. Wen Qian et al.,
    The Reinforcement of the TNT System by a Newly-designed GAP-based Polyurethane-Urea: a Molecular Simulation Investigation,
    Central European Journal of Energetic Materials 13 (2016) 411-426 ( article )
  558. Mehdi Zamani and Hossein A. Dabbagh,
    Surface modification of γ-alumina by NaNO2, NaNO3, HNO2, HNO3 and H2SO4: A DFT-D approach,
    Iranian Journal of Catalysis 6 (2016) 345-353 ( abstract )
  559. Nishith K. Das and T. Shoji,
    First-Principles Study of Atomic Hydrogen and Oxygen Adsorption on Doped-Iron Nanoclusters,
    In: Proc. 24th International Conference on Nuclear Engineering 1 (2016) ICONE24-60516 ( abstract )
  560. Y. Xin, Y.X. Yu,
    Adsorption and Mobility of Lithium on Pristine and Stone-Thrower-Wales Defective Silicenes,
    In: "International Conference on Materials Chemistry and Environmental Protection MEEP 2015" (2016) 14 ( abstract )
  561. Yanhua Peng, Fenghui Tian, Yan Zhang, Jianqiang Yu,
    Adsorption of CO2 on Bi2MoO6 (010) surface: A density functional theory study,
    In: "Proceedings of the 2015 6th International Conference on Manufacturing Science and Engineering" (2016) 743-747 ( abstract )
  562. Zhen Zhao, Di Wang, Qi Di, Zhi Li,
    Structure Stability and Growth Strategies of the (MgO)n (n=1-13) Clusters,
    Advances in Engineering Research 85 (2016) 202-207 ( abstract )
  563. Zhi Li, Zhong-Hao Zhou, Hong-Bin Wang, Zhen Zhao,
    Geometries, Stability and Growth Strategies of Small AlnCu (n=1-9) Clusters,
    Advances in Engineering Research 85 (2016) 208-214 ( abstract )
  564. Ruishen Meng, Yiping Huang, Qun Yang, Xianping Chen,
    A first-principle study of H2, CO, CH4, H2S and SO2 gas molecules on antimonene,
    17th International Conference on Electronic Packaging Technology (2016) 741-744 ( abstract )
  565. Qun Yang, Yiping Huang, Ruisheng Meng, Xianping Chen,
    Adsorption of CO2 and CO gas on impurity-decorated phosphorenes: A first-principles study,
    17th International Conference on Electronic Packaging Technology (2016) 749-752 ( abstract )
  566. Qian Wang et al.,
    Adsorption energy and charge transfer of tin oxide to characteristic gases dissolved in transformer oil,
    2016 IEEE International Conference on High Voltage Engineering and Application (2016) 7800905 ( abstract )
  567. Ling Li et al.,
    BEOL compatible graphene/Cu with improved electromigration lifetime for future interconnects,
    2016 IEEE InternationalElectron Devices Meeting (2016) IEDM16-240 ( abstract )

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