{"id":57,"date":"2025-07-25T23:26:35","date_gmt":"2025-07-26T03:26:35","guid":{"rendered":"https:\/\/sciences.ucf.edu\/physics\/duyle\/?page_id=57"},"modified":"2026-03-12T14:11:26","modified_gmt":"2026-03-12T18:11:26","slug":"publications","status":"publish","type":"page","link":"https:\/\/sciences.ucf.edu\/physics\/duyle\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"\n

Updated on 12\/29\/2025<\/p>\n\n\n\n

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  1. J. Janish, D. Le, and T. S. Rahman, “Machine learned potential for defected single layer hexagonal boron nitride,” Journal of Chemical Physics Accepted <\/strong>(2026). Preprint https:\/\/arxiv.org\/abs\/2512.11206<\/a><\/li>\n\n\n\n
  2. G. Viswan, B. Ashraf, J. Avila, D. Le, A. Lipatov, T. Komesu, A. Sinitskii, T. S. Rahman, M. C. Asensio, and P. A. Dowben “Symmetry-resolved electronic band structure of quasi-one-dimensional HfSe3<\/sub>\u2062(001),” Physical Review B 113<\/strong>, 075401 (2026). https:\/\/doi.org\/10.1103\/k4sz-qkh6<\/a> <\/li>\n\n\n\n
  3. S. Joshi, D. Le, T. S. Rahman, “Temperature induced metallicity of the Si(001) surface: insights from molecular dynamics simulations with machine learned interatomic potentials,” Journal of Chemical Physics 163<\/strong>, 244708 (2025). https:\/\/doi.org\/10.1063\/5.0291158<\/a><\/li>\n\n\n\n
  4. W.K. Chin, T. Komesu, B. Ashraf, Y. Kumar, Y. Miyai, A. Kumar, D. Le, E. Schwier, S.-i. Ideta, T.S. Rahman, K. Shimada, and P.A. Dowben, “Commensurate palladium adlayer formation on 2H\u2212MoS2<\/sub>(0001),” Journal of Physics Chemistry C 129<\/strong>, 15003\u201315009 (2025). https:\/\/doi.org\/10.1021\/acs.jpcc.5c02908<\/a><\/li>\n\n\n\n
  5. S.N. Berriel, C. Feit, M.R. Islam, J. Shi, S. Rathi, A. Dhamdhere, H.Y. Kim, P.E. Hopkins, T.S. Rahman, D. Le, and P. Banerjee, “Temperature Invariant, Nearly Zero Temperature Coefficient of Resistivity in Si-Doped Titanium Nitrides,” Advanced Materials e14483 (2025). https:\/\/doi.org\/10.1002\/adma.202514483<\/a> <\/li>\n\n\n\n
  6. N. Kruse, K. Hazeldine, M. Hedevang, C. Groothuis, D. Le, T.S. Rahman, J. Lauritsen, and L. Mohrhusen, “Monolayer TiS2<\/sub> Nanosheets on Au(111)\u2013Structural Characterization and Effect of Edge Stability for Shape Control,” Small e06023 (2025). https:\/\/doi.org\/10.1002\/smll.202506023<\/a><\/li>\n\n\n\n
  7. K. Kumarasinghe, A. Rahman, M. Tomlinson, D. Le, F. Joshua, L. Zhai, and Y. Nakajima, “Enhancement of the superconducting transition temperature due to multiband effect in the topological nodal-line semimetal Pb1\u2212x<\/sub>Snx<\/sub>TaSe2<\/sub>“, Physical Review B 112<\/strong>, 054504 (2025). http:\/\/doi.org\/10.1103\/hsdq-2tp9 <\/a><\/li>\n\n\n\n
  8. K. Shi, J. Janisch, Z. Ren, Z. Meng, D. Israel, D. Le, W.E. Kaden, T.S. Rahman, and X. Feng, “Ammonium Cation-Promoted CO2<\/sub> Electroreduction on Au in Acidic Media,” Journal of the American Chemical Society 147<\/strong>, 23277-23285 (2025). http:\/\/doi.org\/10.1021\/jacs.5c08017<\/a><\/li>\n\n\n\n
  9. N. Brinkmann, D. Austin, B. Ashraf, D. Le, T.S. Rahman, and K. Al-Shamery, “Role of Spectator Species for Amine-Surface Chemistry: Reactions of Amines and Alkenes on Pt(111),” Journal of the American Chemical Society 147<\/strong>, 16964-16971 (2025). http:\/\/doi.org\/10.1021\/jacs.5c00567<\/a><\/li>\n\n\n\n
  10. B. Ashraf, N. Brinkmann, D. Austin, D. Le, K. Al-Shamery, and T.S. Rahman, “Unveiling Coverage-Dependent Interactions of N-Methylaniline with the Pt(111) Surface,” The Journal of Physical Chemistry C 129<\/strong>, 6196-6210 (2025). http:\/\/doi.org\/10.1021\/acs.jpcc.4c08116<\/a><\/li>\n\n\n\n
  11. D. Austin, A. Barragan, E.D. Switzer, S. Lois, A. Sarasola, D. Le, T.S. Rahman, and L. Vitali, “Evidence of Au(111) topological states in a kagome analogue lattice and their robustness beyond ultra-low temperatures and defect-free conditions,” Nanoscale 17<\/strong>, 12087-12093 (2025). http:\/\/doi.org\/10.1039\/d5nr00229j<\/a><\/li>\n\n\n\n
  12. K. Shi, D. Le, T. Panagiotakopoulos, T.S. Rahman, and X. Feng, “Effect of Ammonium-Based Cations on CO2 Electroreduction,” ACS Catalysis 15<\/strong>, 3647-3659 (2025). http:\/\/doi.org\/10.1021\/acscatal.5c00077<\/a><\/li>\n\n\n\n
  13. T. Jiang, D. Le, K.L. Chagoya, D.J. Nash, R.G. Blair, and T.S. Rahman, “Catalytic reduction of carbon dioxide to methanol over defect-laden hexagonal boron nitride: insights into reaction mechanisms,” J Phys Condens Matter 37<\/strong> (2025). http:\/\/doi.org\/10.1088\/1361-648X\/adad2b<\/a><\/li>\n\n\n\n
  14. S. Hong, D. Le, W. Tan, S.H. Xie, F.D. Liu, and T.S. Rahman, “Rate-Determining Steps in CO Oxidation on Pt Single Atom Sites on CeO2<\/sub>  Surfaces,” Journal of Physical Chemistry C 128<\/strong>, 13422-13431 (2024). http:\/\/doi.org\/10.1021\/acs.jpcc.4c00723<\/a><\/li>\n\n\n\n
  15. F. Rezvani, D. Austin, D. Le, T.S. Rahman, and S.L. Tait, “Ligand-Coordinated Pt Single-Atom catalyst facilitates Support-Assisted Water-Gas shift reaction,” Journal of Catalysis 438<\/strong>, 115723 (2024). http:\/\/doi.org\/10.1016\/j.jcat.2024.115723<\/a><\/li>\n\n\n\n
  16. T. Jiang, Y. Li, Y. Tang, S. Zhang, D. Le, T.S. Rahman, and F. Tao, “Breaking Continuously Packed Bimetallic Sites to Singly Dispersed on Nonmetallic Support for Efficient Hydrogen Production,” ACS Appl Mater Interfaces 16<\/strong>, 21757-21770 (2024). http:\/\/doi.org\/10.1021\/acsami.3c18160<\/a><\/li>\n\n\n\n
  17. J. Shi, D. Le, V. Turkowski, N.U. Din, T. Jiang, Q. Gu, and T.S. Rahman, “Thickness dependence of superconductivity in FeSe films,” The European Physical Journal Plus 138<\/strong>, 505 (2023). http:\/\/doi.org\/10.1140\/epjp\/s13360-023-04126-7<\/a><\/li>\n\n\n\n
  18. D. Le, “An Explicit-Implicit Hybrid Solvent Model for Grand Canonical Simulations of the Electrochemical Environment,” ChemRvix 10.26434\/chemrxiv-2023-z2n4n  10.26434\/chemrxiv-2023-z2n4n (2023). http:\/\/doi.org\/10.26434\/chemrxiv-2023-z2n4n<\/a><\/li>\n\n\n\n
  19. T. Ekanayaka, T. Jiang, E. Delahaye, O. Perez, J.-P. Sutter, D. Le, A.T. N’Diaye, R. Streubel, T.S. Rahman, and P.A. Dowben, “Evidence of symmetry breaking in a Gd2<\/sub> di-nuclear molecular polymer,” Physical Chemistry Chemical Physics 25<\/strong>, 6416-6423 (2023). http:\/\/doi.org\/10.1039\/D2CP03050K<\/a><\/li>\n\n\n\n
  20. N.U. Din, D. Le, and T.S. Rahman, “Computational screening of chemically active metal center in coordinated dipyridyl tetrazine network,” Journal of Physics: Condensed Matter 35<\/strong> (2023). http:\/\/doi.org\/10.1088\/1361-648X\/acb8f3<\/a><\/li>\n\n\n\n
  21. E. Mishra, T.K. Ekanayaka, T. Panagiotakopoulos, D. Le, T.S. Rahman, P. Wang, K.A. McElveen, J.P. Phillips, M. Zaid Zaz, S. Yazdani, A.T. N’Diaye, R.Y. Lai, R. Streubel, R. Cheng, M. Shatruk, and P.A. Dowben, “Electronic structure of cobalt valence tautomeric molecules in different environments,” Nanoscale 15<\/strong>, 2044-2053 (2023). http:\/\/doi.org\/10.1039\/D2NR06834F<\/a><\/li>\n\n\n\n
  22. D. Le and T.S. Rahman, “On the role of metal cations in CO2<\/sub> electrocatalytic reduction,” Nature Catalysis 5<\/strong>, 977-978 (2022). http:\/\/doi.org\/10.1038\/s41929-022-00876-2<\/a><\/li>\n\n\n\n
  23. W. Tan, S. Xie, D. Le, W. Diao, M. Wang, K.-B. Low, D. Austin, S. Hong, F. Gao, L. Dong, L. Ma, S.N. Ehrlich, T.S. Rahman, and F. Liu, “Fine-tuned local coordination environment of Pt single atoms on ceria controls catalytic reactivity,” Nature Communications 13<\/strong>, 7070 (2022). http:\/\/doi.org\/10.1038\/s41467-022-34797-2<\/a><\/li>\n\n\n\n
  24. E. Wasim, N.U. Din, D. Le, X. Zhou, G.E. Sterbinsky, M.S. Pape, T.S. Rahman, and S.L. Tait, “Ligand-coordination effects on the selective hydrogenation of acetylene in single-site Pd-ligand supported catalysts,” Journal of Catalysis 413<\/strong>, 81-92 (2022). http:\/\/doi.org\/10.1016\/j.jcat.2022.06.010<\/a><\/li>\n\n\n\n
  25. J. Koptur-Palenchar, M. Gakiya-Teruya, D. Le, J. Jiang, R. Zhang, X. Jiang, K. Watanabe, T. Taniguchi, H.-P. Cheng, T. Rahman , M. Shatruk, and X.-X. Zhang, “Thickness-dependent spin bistable transitions in single-crystalline molecular 2D material,” npj 2D Materials and Applications 6<\/strong>, 59 (2022). http:\/\/doi.org\/10.1038\/s41699-022-00335-3<\/a><\/li>\n\n\n\n
  26. N. Nayyar, D. Le, V. Turkowski, and T.S. Rahman, “Electron-phonon interaction and ultrafast photoemission from doped monolayer MoS2<\/sub>,” Physical Chemistry Chemical Physics 24<\/strong>, 25298-25306 (2022). http:\/\/doi.org\/10.1039\/d2cp02905g<\/a><\/li>\n\n\n\n
  27. T.C. Hung, D. Le, T.S. Rahman, and K. Morgenstern, “Influence of the Moire Pattern of Ag(111)-Supported Graphitic ZnO on Water Distribution,” Journal of Physical Chemistry C 126<\/strong>, 12500-12506 (2022). http:\/\/doi.org\/10.1021\/acs.jpcc.2c03274<\/a><\/li>\n\n\n\n
  28. B.T. Blue, S.D. Lough, D. Le, J.E. Thompson, T.S. Rahman, R. Sankar, and M. Ishigami, “Scanning tunneling microscopy and spectroscopy of NiTe2<\/sub>,” Surface Science 722<\/strong>, 122099 (2022). http:\/\/doi.org\/10.1016\/j.susc.2022.122099<\/a><\/li>\n\n\n\n
  29. N.S. Vorobeva, A. Lipatov, A. Torres, J. Dai, J. Abourahma, D. Le, A. Dhingra, S.J. Gilbert, P.V. Galiy, T.M. Nenchuk, D.S. Muratov, T.S. Rahman, X.C. Zeng, P.A. Dowben, and A. Sinitskii, “Anisotropic Properties of Quasi-1D In4Se3<\/sub>: Mechanical Exfoliation, Electronic Transport, and Polarization-Dependent Photoresponse,” Advanced Functional Materials 31<\/strong>, 2106459 (2021). http:\/\/doi.org\/10.1002\/adfm.202106459<\/a><\/li>\n\n\n\n
  30. K.A.M.H. Siddiquee, R. Munir, C. Dissanayake, X. Hu, S. Yadav, Y. Takano, E.S. Choi, D. Le, T.S. Rahman, and Y. Nakajima, “Fermi surfaces of the topological semimetal CaSn3<\/sub> probed through de Haas van Alphen oscillations,” Journal of Physics: Condensed Matter 33<\/strong>, 17LT01 (2021). http:\/\/doi.org\/10.1088\/1361-648x\/abe0e2<\/a><\/li>\n\n\n\n
  31. T.B. Rawal, D. Le, Z. Hooshmand, and T.S. Rahman, “Toward alcohol synthesis from CO hydrogenation on Cu(111)-supported MoS2<\/sub> \u2013 predictions from DFT+KMC,” The Journal of Chemical Physics 154<\/strong>, 174701 (2021). http:\/\/doi.org\/10.1063\/5.0047835<\/a><\/li>\n\n\n\n
  32. T.W. Morris, D.L. Wisman, N.U. Din, D. Le, T.S. Rahman, and S.L. Tait, “Tailoring the redox capabilities of organic ligands for metal-ligand coordination with vanadium single-sites,” Surface Science 712<\/strong>, 121888  (2021). http:\/\/doi.org\/10.1016\/j.susc.2021.121888<\/a><\/li>\n\n\n\n
  33. K. Kuster, Z. Hooshmand, D.P. Rosenblatt, S. Koslowski, D. Le, U. Starke, T.S. Rahman, K. Kern, and U. Schlickum, “Growth of Graphene Nanoflakes\/h-BN Heterostructures,” Advanced Materials Interfaces 8<\/strong>, 2100766 (2021). http:\/\/doi.org\/10.1002\/admi.202100766<\/a><\/li>\n\n\n\n
  34. T. Jiang, D. Le, T.B. Rawal, and T.S. Rahman, “Syngas molecules as probes for defects in 2D hexagonal boron nitride: their adsorption and vibrations,” Physical Chemistry Chemical Physics 23<\/strong>, 7988-8001 (2021). http:\/\/doi.org\/10.1039\/d0cp05943a<\/a><\/li>\n\n\n\n
  35. D. Le, T. Jiang, M. Gakiya-Teruya, M. Shatruk, and T.S. Rahman, “On stabilizing spin crossover molecule [Fe(tBu2<\/sub>qsal)2<\/sub>] on suitable supports: insights from ab initio studies,” Journal of Physics: Condensed Matter 33<\/strong>, 385201 (2021). http:\/\/doi.org\/10.1088\/1361-648X\/ac0beb<\/a><\/li>\n\n\n\n
  36. M. Gakiya-Teruya, X. Jiang, D. Le, \u00d6. \u00dcng\u00f6r, A.J. Durrani, J.J. Koptur-Palenchar, J. Jiang, T. Jiang, M.W. Meisel, H.-P. Cheng, X.-G. Zhang, X.-X. Zhang, T.S. Rahman, A.F. Hebard, and M. Shatruk, “Asymmetric Design of Spin-Crossover Complexes to Increase the Volatility for Surface Deposition,” Journal of the American Chemical Society 143<\/strong>, 14563-14572 (2021). http:\/\/doi.org\/10.1021\/jacs.1c04598<\/a><\/li>\n\n\n\n
  37. K.L. Chagoya, D.J. Nash, T. Jiang, D. Le, S. Alayoglu, K.B. Idrees, X. Zhang, O.K. Farha, J.K. Harper, T.S. Rahman, and R.G. Blair, “Mechanically Enhanced Catalytic Reduction of Carbon Dioxide over Defect Hexagonal Boron Nitride,” ACS Sustainable Chemistry & Engineering 9<\/strong>, 2447-2455 (2021). http:\/\/doi.org\/10.1021\/acssuschemeng.0c06172<\/a><\/li>\n\n\n\n
  38. A. Brooks, T. Jiang, S.L. Liu, D. Le, T.S. Rahman, H.P. Cheng, and X.G. Zhang, “Modeling carrier mobility in graphene as a sensitive probe of molecular magnets,” Physical Review B 103<\/strong>, 245423 (2021). http:\/\/doi.org\/10.1103\/PhysRevB.103.245423<\/a><\/li>\n\n\n\n
  39. K. Almeida, K. Chagoya, A. Felix, T. Jiang, D. Le, T.B. Rawal, P.E. Evans, M. Wurch, K. Yamaguchi, P.A. Dowben, L. Bartels, T.S. Rahman, and R.G. Blair, “Methanol carbonylation to acetaldehyde on Au particles supported by single-layer MoS2<\/sub> grown on silica,” Journal of Physics: Condensed Matter 34<\/strong> (2021). http:\/\/doi.org\/10.1088\/1361-648X\/ac40ad<\/a><\/li>\n\n\n\n
  40. B.T. Young, M.A.K. Pathan, T. Jiang, D. Le, N. Marrow, T. Nguyen, C.E. Jordan, T.S. Rahman, D.M. Popolan-Vaida, and M.E. Vaida, “Catalytic C2<\/sub>H2<\/sub> synthesis via low temperature CO hydrogenation on defect-rich 2D-MoS2<\/sub> and 2D-MoS2<\/sub> decorated with Mo clusters,” The Journal of Chemical Physics 152<\/strong>, 074706 (2020). http:\/\/doi.org\/10.1063\/1.5129712<\/a><\/li>\n\n\n\n
  41. H. Kersell, Z. Hooshmand, G. Yan, D. Le, H. Nguyen, B. Eren, C.H. Wu, I. Waluyo, A. Hunt, S. Nem\u0161\u00e1k, G. Somorjai, T.S. Rahman, P. Sautet, and M. Salmeron, “CO Oxidation Mechanisms on CoOx-Pt Thin Films,” Journal of the American Chemical Society 142<\/strong>, 8312-8322 (2020). http:\/\/doi.org\/10.1021\/jacs.0c01139<\/a><\/li>\n\n\n\n
  42. T. Jiang, D. Le, and T.S. Rahman, “MoS2<\/sub>-supported Au31<\/sub> cluster for CO Hydrogenation: A First-Principle Study,” Journal of Vacuum Science & Technology A 38<\/strong>, 032201 (2020). http:\/\/doi.org\/10.1116\/1.5142853<\/a><\/li>\n\n\n\n
  43. B.T. Blue, G.G. Jernigan, D. Le, J.J. Fonseca, S.D. Lough, J.E. Thompson, D.D. Smalley, T.S. Rahman, J.T. Robinson, and M. Ishigami, “Metallicity of 2H-MoS2<\/sub> induced by Au hybridization,” 2D Materials 7<\/strong>, 025021 (2020). http:\/\/doi.org\/10.1088\/2053-1583\/ab6d34<\/a><\/li>\n\n\n\n
  44. R.S. Berkley, Z. Hooshmand, T. Jiang, D. Le, A.F. Hebard, and T.S. Rahman, “Characteristics of Single-Molecule Magnet Dimers ([Mn3<\/sub>]2<\/sub>) on Graphene and h-BN,” The Journal of Physical Chemistry C 124<\/strong>, 28186-28200 (2020). http:\/\/doi.org\/10.1021\/acs.jpcc.0c08420<\/a><\/li>\n\n\n\n
  45. S. Posysaev, O. Miroshnichenko, M. Alatalo, D. Le, and T.S. Rahman, “Oxidation states of binary oxides from data analytics of the electronic structure,” Computational Materials Science 161<\/strong>, 403-414 (2019). http:\/\/doi.org\/10.1016\/j.commatsci.2019.01.046<\/a><\/li>\n\n\n\n
  46. D.J. Nash, K.L. Chagoya, A. Felix, F.E. Torres-Davila, T. Jiang, D. Le, L. Tetard, T.S. Rahman, and R.G. Blair, “Analysis of the fluorescence of mechanically processed defect-laden hexagonal boron nitride and the role of oxygen in catalyst deactivation,” Advances in Applied Ceramics 118<\/strong>, 153-158 (2019). http:\/\/doi.org\/10.1080\/17436753.2019.1584482<\/a><\/li>\n\n\n\n
  47. T.W. Morris, I.J. Huerfano, M. Wang, D.L. Wisman, A.C. Cabelof, N.U. Din, C.D. Tempas, D. Le, A.V. Polezhaev, T.S. Rahman, K.G. Caulton, and S.L. Tait, “Multi-electron Reduction Capacity and Multiple Binding Pockets in Metal-Organic Redox Assembly at Surfaces,” Chemistry – A European Journal 25<\/strong>, 5565-5573 (2019). http:\/\/doi.org\/10.1002\/chem.201900002<\/a><\/li>\n\n\n\n
  48. Z. Gao, D. Le, A. Khaniya, C.L. Dezelah, J. Woodruff, R.K. Kanjolia, W.E. Kaden, T.S. Rahman, and P. Banerjee, “Self-Catalyzed, Low-Temperature Atomic Layer Deposition of Ruthenium Metal Using Zero-Valent Ru(DMBD)(CO)3<\/sub> and Water,” Chemistry of Materials 31<\/strong>, 1304-1317 (2019). http:\/\/doi.org\/10.1021\/acs.chemmater.8b04456<\/a><\/li>\n\n\n\n
  49. R.P. Galhenage, H. Yan, T.B. Rawal, D. Le, A.J. Brandt, T.D. Maddumapatabandi, N. Nguyen, T.S. Rahman, and D.A. Chen, “MoS2<\/sub> Nanoclusters Grown on TiO2<\/sub> : Evidence for New Adsorption Sites at Edges and Sulfur Vacancies,” Journal of Physical Chemistry C 123<\/strong>, 7185-7201 (2019). http:\/\/doi.org\/10.1021\/acs.jpcc.9b00076<\/a><\/li>\n\n\n\n
  50. K. Almeida, P. Pena, T.B. Rawal, W.C. Coley, A.A. Akhavi, M. Wurch, K. Yamaguchi, D. Le, T.S. Rahman, and L. Bartels, “A Single Layer of MoS2<\/sub> Activates Gold for Room Temperature CO Oxidation on an Inert Silica Substrate,” Journal of Physical Chemistry C 123<\/strong>, 6592-6598 (2019). http:\/\/doi.org\/10.1021\/acs.jpcc.8b12325<\/a><\/li>\n\n\n\n
  51. C.D. Tempas, D. Skomski, B.J. Cook, D. Le, K.A. Smith, T.S. Rahman, K.G. Caulton, and S.L. Tait, “Redox Isomeric Surface Structures Are Preferred over Odd-Electron Pt1+<\/sup>,” Chemistry – A European Journal 24<\/strong>, 15852-15858 (2018). http:\/\/doi.org\/10.1002\/chem.201802943<\/a><\/li>\n\n\n\n
  52. C.D. Tempas, T.W. Morris, D.L. Wisman, D. Le, N.U. Ud Din, C.G. Williams, M. Wang, A.V. Polezhaev, T.S. Rahman, K.G. Caulton, and S.L. Tait, “Redox-active Ligand Controlled Selectivity of Vanadium Oxidation on Au(100),” Chemical Science 9<\/strong>, 1674-1685 (2018). http:\/\/doi.org\/10.1039\/c7sc04752e<\/a><\/li>\n\n\n\n
  53. T.B. Rawal, S.R. Acharya, S. Hong, D. Le, Y. Tang, F.F. Tao, and T.S. Rahman, “High Catalytic Activity of Pd1<\/sub>\/ZnO(101\u03050) toward Methanol Partial Oxidation: A DFT+KMC Study,” ACS Catalysis 8<\/strong>, 5553-5569 (2018). http:\/\/doi.org\/10.1021\/acscatal.7b04504<\/a><\/li>\n\n\n\n
  54. C.S. Merida, D. Le, E.M. Echeverria, A.E. Nguyen, T.B. Rawal, S. Naghibi Alvillar, V. Kandyba, A. Al-Mahboob, Y. Losovyj, K. Katsiev, M.D. Valentin, C.-Y. Huang, M.J. Gomez, I.H. Lu, A. Guan, A. Barinov, T.S. Rahman, P.A. Dowben, and L. Bartels, “Gold Dispersion and Activation on the Basal Plane of Single-Layer MoS2,” The Journal of Physical Chemistry C 122<\/strong>, 267-273 (2018). http:\/\/doi.org\/10.1021\/acs.jpcc.7b07632<\/a><\/li>\n\n\n\n
  55. P.E. Evans, H.K. Jeong, Z. Hooshmand, D. Le, T.B. Rawal, S. Naghibi Alvillar, L. Bartels, T.S. Rahman, and P.A. Dowben, “Methoxy Formation Induced Defects on MoS2<\/sub>,” The Journal of Physical Chemistry C 122<\/strong>, 10042-10049 (2018). http:\/\/doi.org\/10.1021\/acs.jpcc.8b02053<\/a><\/li>\n\n\n\n
  56. T.B. Rawal, D. Le, and T.S. Rahman, “MoS2<\/sub>\u2013supported gold nanoparticle for CO hydrogenation,” Journal of Physics: Condensed Matter 29<\/strong>, 415201 (2017). http:\/\/doi.org\/10.1088\/1361-648X\/aa8314<\/a><\/li>\n\n\n\n
  57. T.B. Rawal, D. Le, and T.S. Rahman, “Effect of Single-Layer MoS2<\/sub> on the Geometry, Electronic Structure, and Reactivity of Transition Metal Nanoparticles,” The Journal of Physical Chemistry C 121<\/strong>, 7282-7293 (2017). http:\/\/doi.org\/10.1021\/acs.jpcc.7b00036<\/a><\/li>\n\n\n\n
  58. S. Rauschenbach, G. Rinke, R. Gutzler, S. Abb, A. Albarghash, D. Le, T.S. Rahman, M. Durr, L. Harnau, and K. Kern, “Two-Dimensional Folding of Polypeptides into Molecular Nanostructures at Surfaces,” ACS Nano 11<\/strong>, 2420-2427 (2017). http:\/\/doi.org\/10.1021\/acsnano.6b06145<\/a><\/li>\n\n\n\n
  59. M.W. Logan, J.D. Adamson, D. Le, and F.J. Uribe-Romo, “Structural Stability of N-Alkyl-Functionalized Titanium Metal-Organic Frameworks in Aqueous and Humid Environments,” ACS Appl Mater Interfaces 9<\/strong>, 44529-44533 (2017). http:\/\/doi.org\/10.1021\/acsami.7b15045<\/a><\/li>\n\n\n\n
  60. D. Le and T.S. Rahman, “Pt-dipyridyl tetrazine metal-organic network on the Au(100) surface: insights from first principles calculations,” Faraday Discussions 204<\/strong>, 83-95 (2017). http:\/\/doi.org\/10.1039\/c7fd00097a<\/a><\/li>\n\n\n\n
  61. T. Komesu, D. Le, I. Tanabe, E. Schwier, Y. Kojima, M. Zheng, K. Taguchi, M. Koji, T. Okuda, H. Iwasawa, K. Shimada, T.S. Rahman, and P. Dowben, “Adsorbate doping of MoS2<\/sub> and WSe2<\/sub>: the Influence of Na and Co,” Journal of Physics: Condensed Matter 29<\/strong>, 285501 (2017). http:\/\/doi.org\/10.1088\/1361-648X\/aa7482<\/a><\/li>\n\n\n\n
  62. Z. Hooshmand, D. Le, and T.S. Rahman, “CO adsorption on Pd(111) at 0.5ML: A first principles study,” Surface Science 655<\/strong>, 7-11 (2017). http:\/\/doi.org\/10.1016\/j.susc.2016.09.002<\/a><\/li>\n\n\n\n
  63. I. Tanabe, T. Komesu, D. Le, T.B. Rawal, E.F. Schwier, M. Zheng, Y. Kojima, H. Iwasawa, K. Shimada, T.S. Rahman, and P.A. Dowben, “The symmetry-resolved electronic structure of 2H-WSe2<\/sub>(0001),” Journal of Physics: Condensed Matter 28<\/strong>, 345503 (2016). http:\/\/doi.org\/10.1088\/0953-8984\/28\/34\/345503<\/a><\/li>\n\n\n\n
  64. I. Tanabe, M. Gomez, W.C. Coley, D. Le, E.M. Echeverria, G. Stecklein, V. Kandyba, S.K. Balijepalli, V. Klee, A.E. Nguyen, E. Preciado, I.H. Lu, S. Bobek, D. Barroso, D. Martinez-Ta, A. Barinov, T.S. Rahman, P.A. Dowben, P.A. Crowell, and L. Bartels, “Band structure characterization of WS2<\/sub> grown by chemical vapor deposition,” Applied Physics Letters 108<\/strong>, 252103 (2016). http:\/\/doi.org\/10.1063\/1.4954278<\/a><\/li>\n\n\n\n
  65. C.J. P\u00e1ez, K. DeLello, D. Le, A.L.C. Pereira, and E.R. Mucciolo, “Disorder effect on the anisotropic resistivity of phosphorene determined by a tight-binding model,” Physical Review B 94<\/strong>, 165419 (2016). http:\/\/doi.org\/10.1103\/PhysRevB.94.165419<\/a><\/li>\n\n\n\n
  66. D.J. Nash, D.T. Restrepo, N.S. Parra, K.E. Giesler, R.A. Penabade, M. Aminpour, D. Le, Z. Li, O.K. Farha, J.K. Harper, T.S. Rahman, and R.G. Blair, “Heterogeneous Metal-Free Hydrogenation over Defect-Laden Hexagonal Boron Nitride,” ACS Omega 1<\/strong>, 1343-1354 (2016). http:\/\/doi.org\/10.1021\/acsomega.6b00315<\/a><\/li>\n\n\n\n
  67. J. Katoch, D. Le, S. Singh, R. Rao, T.S. Rahman, and M. Ishigami, “Scattering strength of the scatterer inducing variability in graphene on silicon oxide,” Journal of Physics-Condensed Matter 28<\/strong>, 115301 (2016). http:\/\/doi.org\/10.1088\/0953-8984\/28\/11\/115301<\/a><\/li>\n\n\n\n
  68. L.G. AbdulHalim, Z. Hooshmand, M.R. Parida, S.M. Aly, D. Le, X. Zhang, T.S. Rahman, M. Pelton, Y. Losovyj, P.A. Dowben, O.M. Bakr, O.F. Mohammed, and K. Katsiev, “pH-Induced Surface Modification of Atomically Precise Silver Nanoclusters: An Approach for Tunable Optical and Electronic Properties,” Inorganic Chemistry 55<\/strong>, 11522\u201311528 (2016). http:\/\/doi.org\/10.1021\/acs.inorgchem.6b02067<\/a><\/li>\n\n\n\n
  69. E. Ridolfi, D. Le, T.S. Rahman, E.R. Mucciolo, and C.H. Lewenkopf, “A tight-binding model for MoS2<\/sub> monolayers,” Journal of Physics: Condensed Matter 27<\/strong>, 365501 (2015). http:\/\/doi.org\/10.1088\/0953-8984\/27\/36\/365501<\/a><\/li>\n\n\n\n
  70. A. Ramirez-Torres, D. Le, and T.S. Rahman, “Effect of monolayer supports on the electronic structure of single-layer MoS2<\/sub>,” IOP Conference Series: Materials Science and Engineering 76<\/strong>, 012011 (2015). http:\/\/doi.org\/10.1088\/1757-899x\/76\/1\/012011<\/a><\/li>\n\n\n\n
  71. D. Le, A. Barinov, E. Preciado, M. Isarraraz, I. Tanabe, T. Komesu, C. Troha, L. Bartels, T.S. Rahman, and P.A. Dowben, “Spin-Orbit Coupling in the Band Structure of Monolayer WSe2<\/sub>,” Journal of Physics: Condensed Matter 27<\/strong>, 182201 (2015). http:\/\/doi.org\/10.1088\/0953-8984\/27\/18\/182201<\/a><\/li>\n\n\n\n
  72. J. Mann, Q. Ma, P.M. Odenthal, M. Isarraraz, D. Le, E. Preciado, D. Barroso, K. Yamaguchi, G. von Son Palacio, A. Nguyen, T. Tran, M. Wurch, A. Nguyen, V. Klee, S. Bobek, D. Sun, T.F. Heinz, T.S. Rahman, R. Kawakami, and L. Bartels, “2-Dimensional Transition Metal Dichalcogenides with Tunable Direct Band Gaps: MoS2(1-x)<\/sub> Se2x<\/sub> Monolayers,” Advanced Materials 26<\/strong>, 1399-404 (2014). http:\/\/doi.org\/10.1002\/adma.201304389<\/a><\/li>\n\n\n\n
  73. Q. Ma, M. Isarraraz, C.S. Wang, E. Preciado, V. Klee, S. Bobek, K. Yamaguchi, E. Li, P.M. Odenthal, A. Nguyen, D. Barroso, D. Sun, G. von Son Palacio, M. Gomez, A. Nguyen, D. Le, G. Pawin, J. Mann, T.F. Heinz, T.S. Rahman, and L. Bartels, “Post-Growth Tuning of the Bandgap of Single-Layer Molybdenum Disulfide Films by Sulfur\/Selenium Exchange,” ACS Nano 8<\/strong>, 4672-7 (2014). http:\/\/doi.org\/10.1021\/nn5004327<\/a><\/li>\n\n\n\n
  74. E.A. Lewis, D. Le, A.D. Jewell, C.J. Murphy, T.S. Rahman, and E.C.H. Sykes, “Segregation of Fischer-Tropsch reactants on cobalt nanoparticle surfaces,” Chemical Communications 50<\/strong>, 6537-9 (2014). http:\/\/doi.org\/10.1039\/C4CC01680G<\/a><\/li>\n\n\n\n
  75. D. Le, T.B. Rawal, and T.S. Rahman, “Single-Layer MoS2<\/sub> with Sulfur Vacancies: Structure and Catalytic Application,” The Journal of Physical Chemistry C 118<\/strong>, 5346-5351 (2014). http:\/\/doi.org\/10.1021\/jp411256g<\/a><\/li>\n\n\n\n
  76. T. Komesu, D. Le, X. Zhang, Q. Ma, E.F. Schwier, Y. Kojima, M. Zheng, H. Iwasawa, K. Shimada, M. Taniguchi, L. Bartels, T.S. Rahman, and P.A. Dowben, “Occupied and unoccupied electronic structure of Na doped MoS2<\/sub>(0001),” Applied Physics Letters 105<\/strong>, 241602 (2014). http:\/\/doi.org\/10.1063\/1.4903824<\/a><\/li>\n\n\n\n
  77. T. Komesu, D. Le, Q. Ma, E.F. Schwier, Y. Kojima, M. Zheng, H. Iwasawa, K. Shimada, M. Taniguchi, L. Bartels, T.S. Rahman, and P.A. Dowben, “Symmetry Resolved Surface-Derived Electronic Structure of MoS2<\/sub>(0001),” Journal of Physics: Condensed Matter 26<\/strong>, 455501 (2014). http:\/\/doi.org\/10.1088\/0953-8984\/26\/45\/455501<\/a><\/li>\n\n\n\n
  78. Q. Ma, P.M. Odenthal, J. Mann, D. Le, C.S. Wang, Y. Zhu, T. Chen, D. Sun, K. Yamaguchi, T. Tran, M. Wurch, J.L. McKinley, J. Wyrick, K. Magnone, T.F. Heinz, T.S. Rahman, R. Kawakami, and L. Bartels, “Controlled Argon Beam-Induced Desulfurization of Monolayer Molybdenum Disulfide,” Journal of Physics: Condensed Matter 25<\/strong>, 252201 (2013). http:\/\/doi.org\/10.1088\/0953-8984\/25\/25\/252201<\/a><\/li>\n\n\n\n
  79. E.A. Lewis, D. Le, A.D. Jewell, C.J. Murphy, T.S. Rahman, and E.C.H. Sykes, “Visualization of Compression and Spillover in a Coadsorbed System: Syngas on Cobalt Nanoparticles,” ACS Nano 7<\/strong>, 4384-4392 (2013). http:\/\/doi.org\/10.1021\/nn400919y<\/a><\/li>\n\n\n\n
  80. D. Le, D. Sun, W. Lu, M. Aminpour, C. Wang, Q. Ma, T.S. Rahman, and L. Bartels, “Growth of aligned Mo6<\/sub>S6<\/sub> nanowires on Cu(111),” Surface Science 611<\/strong>, 1-4 (2013). http:\/\/doi.org\/10.1016\/j.susc.2012.12.016<\/a><\/li>\n\n\n\n
  81. D. Le and T.S. Rahman, “Joined edges in MoS2<\/sub>: metallic and half-metallic wires,” Journal of Physics: Condensed Matter 25<\/strong>, 312201 (2013). http:\/\/doi.org\/10.1088\/0953-8984\/25\/31\/312201<\/a><\/li>\n\n\n\n
  82. S. Hong, D. Le, and T. Rahman, “Deactivation of Cu2<\/sub>O(100) by CO Poisoning,” Topics in Catalysis 56<\/strong>, 1082-1087 (2013). http:\/\/doi.org\/10.1007\/s11244-013-0073-7<\/a> <\/li>\n\n\n\n
  83. V. Turkowski, S. Babu, D. Le, A. Kumar, M.K. Haldar, A.V. Wagh, Z. Hu, A.S. Karakoti, A.J. Gesquiere, B. Law, S. Mallik, T.S. Rahman, M.N. Leuenberger, and S. Seal, “Linker-induced anomalous emission of organic-molecule conjugated metal-oxide nanoparticles,” ACS Nano 6<\/strong>, 4854-4863 (2012). http:\/\/doi.org\/10.1021\/nn301316j<\/a><\/li>\n\n\n\n
  84. D. Sun, W. Lu, D. Le, Q. Ma, M. Aminpour, M. Alcantara Ortigoza, S. Bobek, J. Mann, J. Wyrick, T.S. Rahman, and L. Bartels, “An MoSx<\/sub> Structure with High Affinity for Adsorbate Interaction,” Angewandte Chemie International Edition 51<\/strong>, 10284-10288 (2012). http:\/\/doi.org\/10.1002\/anie.201205258<\/a><\/li>\n\n\n\n
  85. E.A. Lewis, D. Le, C.J. Murphy, A.D. Jewell, M.F.G. Mattera, M.L. Liriano, T.S. Rahman, and E.C.H. Sykes, “Dissociative Hydrogen Adsorption on Close-Packed Cobalt Nanoparticle Surfaces,” Journal of Physical Chemistry C 116<\/strong>, 25868-25873 (2012). http:\/\/doi.org\/10.1021\/jp3090414<\/a><\/li>\n\n\n\n
  86. D. Le, D.Z. Sun, W.H. Lu, L. Bartels, and T.S. Rahman, “Single layer MoS2<\/sub> on the Cu(111) surface: First-principles electronic structure calculations,” Physical Review B 85<\/strong>, 075429 (2012). http:\/\/doi.org\/10.1103\/Physrevb.85.075429<\/a><\/li>\n\n\n\n
  87. D. Le, A. Kara, E. Schroder, P. Hyldgaard, and T.S. Rahman, “Physisorption of nucleobases on graphene: a comparative van der Waals study,” Journal of Physics: Condensed Matter 24<\/strong>, 424210 (2012). http:\/\/doi.org\/10.1088\/0953-8984\/24\/42\/424210<\/a><\/li>\n\n\n\n
  88. D. Le, M. Aminpour, A. Kiejna, and T.S. Rahman, “The role of van der Waals interaction in the tilted binding of amine molecules to the Au(111) surface,” Journal of Physics: Condensed Matter 24<\/strong>, 222001 (2012). http:\/\/doi.org\/10.1088\/0953-8984\/24\/22\/222001<\/a><\/li>\n\n\n\n
  89. S. Kahle, Z. Deng, N. Malinowski, C. Tonnoir, A. Forment-Aliaga, N. Thontasen, G. Rinke, D. Le, V. Turkowski, T.S. Rahman, S. Rauschenbach, M. Ternes, and K. Kern, “The Quantum Magnetism of Individual Manganese-12-Acetate Molecular Magnets Anchored at Surfaces,” Nano Letters 12<\/strong>, 518-521 (2012). http:\/\/doi.org\/10.1021\/nl204141z<\/a><\/li>\n\n\n\n
  90. D. Kim, D. Sun, W. Lu, Z. Cheng, Y. Zhu, D. Le, T.S. Rahman, and L. Bartels, “Toward the growth of an aligned single-layer MoS2<\/sub> film,” Langmuir 27<\/strong>, 11650\u201311653 (2011). http:\/\/doi.org\/10.1021\/la201878f<\/a><\/li>\n\n\n\n
  91. D. Sun, D.-H. Kim, D. Le, \u00d8. Borck, K. Berland, K. Kim, W. Lu, Y. Zhu, M. Luo, J. Wyrick, Z. Cheng, T. Einstein, T. Rahman, P. Hyldgaard, and L. Bartels, “Effective elastic properties of a van der Waals molecular monolayer at a metal surface,” Physical Review B 82<\/strong>, 201410 (2010). http:\/\/doi.org\/10.1103\/PhysRevB.82.201410<\/a><\/li>\n\n\n\n
  92. D. Le, S. Stolbov, and T.S. Rahman, “Reactivity of the Cu2<\/sub>O(100) surface: Insights from first principles calculations,” Surface Science 603<\/strong>, 1637-1645 (2009). http:\/\/doi.org\/10.1016\/j.susc.2008.12.039<\/a><\/li>\n\n\n\n
  93. B. White, M. Yin, A. Hall, D. Le, S. Stolbov, T. Rahman, N. Turro, and S. O’Brien, “Complete CO oxidation over Cu2<\/sub>O nanoparticles supported on silica gel,” Nano Letters 6<\/strong>, 2095-8 (2006). http:\/\/doi.org\/10.1021\/nl061457v<\/a><\/li>\n<\/ol>\n","protected":false},"excerpt":{"rendered":"

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