Publications

Updated on 08/06/2025

  1. 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,” Submitted (2025).
  2. 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−MoS2(0001),” Submitted (2025).
  3. 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, “Near-zero temperature coefficient of resistivity in mixed nitride conductors,” Submitted (2025).
  4. N. Kruse, K. Hazeldine, M. Hedevang, C. Groothuis, D. Le, T.S. Rahman, J. Lauritsen, and L. Mohrhusen, “Monolayer TiS2 Nanosheets on Au(111)–Structural Characterization and Effect of Edge Stability for Shape Control,” Small Accepted (2025). https://doi.org/10.1002/smll.202506023
  5. 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−xSnxTaSe2“, Physical Review B 112, 054504 (2025). http://doi.org/10.1103/hsdq-2tp9
  6. 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 Electroreduction on Au in Acidic Media,” Journal of the American Chemical Society 147, 23277-23285 (2025). http://doi.org/10.1021/jacs.5c08017
  7. 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, 16964-16971 (2025). http://doi.org/10.1021/jacs.5c00567
  8. 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, 6196-6210 (2025). http://doi.org/10.1021/acs.jpcc.4c08116
  9. 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, 12087-12093 (2025). http://doi.org/10.1039/d5nr00229j
  10. K. Shi, D. Le, T. Panagiotakopoulos, T.S. Rahman, and X. Feng, “Effect of Ammonium-Based Cations on CO2 Electroreduction,” ACS Catalysis 15, 3647-3659 (2025). http://doi.org/10.1021/acscatal.5c00077
  11. 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 (2025). http://doi.org/10.1088/1361-648X/adad2b
  12. 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  Surfaces,” Journal of Physical Chemistry C 128, 13422-13431 (2024). http://doi.org/10.1021/acs.jpcc.4c00723
  13. 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, 115723 (2024). http://doi.org/10.1016/j.jcat.2024.115723
  14. 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, 21757-21770 (2024). http://doi.org/10.1021/acsami.3c18160
  15. 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, 505 (2023). http://doi.org/10.1140/epjp/s13360-023-04126-7
  16. 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
  17. 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 di-nuclear molecular polymer,” Physical Chemistry Chemical Physics 25, 6416-6423 (2023). http://doi.org/10.1039/D2CP03050K
  18. 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 (2023). http://doi.org/10.1088/1361-648X/acb8f3
  19. 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, 2044-2053 (2023). http://doi.org/10.1039/D2NR06834F
  20. D. Le and T.S. Rahman, “On the role of metal cations in CO2 electrocatalytic reduction,” Nature Catalysis 5, 977-978 (2022). http://doi.org/10.1038/s41929-022-00876-2
  21. 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, 7070 (2022). http://doi.org/10.1038/s41467-022-34797-2
  22. 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, 81-92 (2022). http://doi.org/10.1016/j.jcat.2022.06.010
  23. 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, 59 (2022). http://doi.org/10.1038/s41699-022-00335-3
  24. N. Nayyar, D. Le, V. Turkowski, and T.S. Rahman, “Electron-phonon interaction and ultrafast photoemission from doped monolayer MoS2,” Physical Chemistry Chemical Physics 24, 25298-25306 (2022). http://doi.org/10.1039/d2cp02905g
  25. 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, 12500-12506 (2022). http://doi.org/10.1021/acs.jpcc.2c03274
  26. 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,” Surface Science 722, 122099 (2022). http://doi.org/10.1016/j.susc.2022.122099
  27. 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: Mechanical Exfoliation, Electronic Transport, and Polarization-Dependent Photoresponse,” Advanced Functional Materials 31, 2106459 (2021). http://doi.org/10.1002/adfm.202106459
  28. 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 probed through de Haas van Alphen oscillations,” Journal of Physics: Condensed Matter 33, 17LT01 (2021). http://doi.org/10.1088/1361-648x/abe0e2
  29. T.B. Rawal, D. Le, Z. Hooshmand, and T.S. Rahman, “Toward alcohol synthesis from CO hydrogenation on Cu(111)-supported MoS2 – predictions from DFT+KMC,” The Journal of Chemical Physics 154, 174701 (2021). http://doi.org/10.1063/5.0047835
  30. 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, 121888  (2021). http://doi.org/10.1016/j.susc.2021.121888
  31. 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, 2100766 (2021). http://doi.org/10.1002/admi.202100766
  32. 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, 7988-8001 (2021). http://doi.org/10.1039/d0cp05943a
  33. D. Le, T. Jiang, M. Gakiya-Teruya, M. Shatruk, and T.S. Rahman, “On stabilizing spin crossover molecule [Fe(tBu2qsal)2] on suitable supports: insights from ab initio studies,” Journal of Physics: Condensed Matter 33, 385201 (2021). http://doi.org/10.1088/1361-648X/ac0beb
  34. M. Gakiya-Teruya, X. Jiang, D. Le, Ö. Üngör, 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, 14563-14572 (2021). http://doi.org/10.1021/jacs.1c04598
  35. 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, 2447-2455 (2021). http://doi.org/10.1021/acssuschemeng.0c06172
  36. 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, 245423 (2021). http://doi.org/10.1103/PhysRevB.103.245423
  37. 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 grown on silica,” Journal of Physics: Condensed Matter 34 (2021). http://doi.org/10.1088/1361-648X/ac40ad
  38. 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 C2H2 synthesis via low temperature CO hydrogenation on defect-rich 2D-MoS2 and 2D-MoS2 decorated with Mo clusters,” The Journal of Chemical Physics 152, 074706 (2020). http://doi.org/10.1063/1.5129712
  39. H. Kersell, Z. Hooshmand, G. Yan, D. Le, H. Nguyen, B. Eren, C.H. Wu, I. Waluyo, A. Hunt, S. Nemšák, 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, 8312-8322 (2020). http://doi.org/10.1021/jacs.0c01139
  40. T. Jiang, D. Le, and T.S. Rahman, “MoS2-supported Au31 cluster for CO Hydrogenation: A First-Principle Study,” Journal of Vacuum Science & Technology A 38, 032201 (2020). http://doi.org/10.1116/1.5142853
  41. 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 induced by Au hybridization,” 2D Materials 7, 025021 (2020). http://doi.org/10.1088/2053-1583/ab6d34
  42. R.S. Berkley, Z. Hooshmand, T. Jiang, D. Le, A.F. Hebard, and T.S. Rahman, “Characteristics of Single-Molecule Magnet Dimers ([Mn3]2) on Graphene and h-BN,” The Journal of Physical Chemistry C 124, 28186-28200 (2020). http://doi.org/10.1021/acs.jpcc.0c08420
  43. 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, 403-414 (2019). http://doi.org/10.1016/j.commatsci.2019.01.046
  44. 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, 153-158 (2019). http://doi.org/10.1080/17436753.2019.1584482
  45. 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, 5565-5573 (2019). http://doi.org/10.1002/chem.201900002
  46. 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 and Water,” Chemistry of Materials 31, 1304-1317 (2019). http://doi.org/10.1021/acs.chemmater.8b04456
  47. 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 Nanoclusters Grown on TiO2 : Evidence for New Adsorption Sites at Edges and Sulfur Vacancies,” Journal of Physical Chemistry C 123, 7185-7201 (2019). http://doi.org/10.1021/acs.jpcc.9b00076
  48. 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 Activates Gold for Room Temperature CO Oxidation on an Inert Silica Substrate,” Journal of Physical Chemistry C 123, 6592-6598 (2019). http://doi.org/10.1021/acs.jpcc.8b12325
  49. 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+,” Chemistry – A European Journal 24, 15852-15858 (2018). http://doi.org/10.1002/chem.201802943
  50. 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, 1674-1685 (2018). http://doi.org/10.1039/c7sc04752e
  51. T.B. Rawal, S.R. Acharya, S. Hong, D. Le, Y. Tang, F.F. Tao, and T.S. Rahman, “High Catalytic Activity of Pd1/ZnO(101̅0) toward Methanol Partial Oxidation: A DFT+KMC Study,” ACS Catalysis 8, 5553-5569 (2018). http://doi.org/10.1021/acscatal.7b04504
  52. 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, 267-273 (2018). http://doi.org/10.1021/acs.jpcc.7b07632
  53. 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,” The Journal of Physical Chemistry C 122, 10042-10049 (2018). http://doi.org/10.1021/acs.jpcc.8b02053
  54. T.B. Rawal, D. Le, and T.S. Rahman, “MoS2–supported gold nanoparticle for CO hydrogenation,” Journal of Physics: Condensed Matter 29, 415201 (2017). http://doi.org/10.1088/1361-648X/aa8314
  55. T.B. Rawal, D. Le, and T.S. Rahman, “Effect of Single-Layer MoS2 on the Geometry, Electronic Structure, and Reactivity of Transition Metal Nanoparticles,” The Journal of Physical Chemistry C 121, 7282-7293 (2017). http://doi.org/10.1021/acs.jpcc.7b00036
  56. 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, 2420-2427 (2017). http://doi.org/10.1021/acsnano.6b06145
  57. 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, 44529-44533 (2017). http://doi.org/10.1021/acsami.7b15045
  58. 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, 83-95 (2017). http://doi.org/10.1039/c7fd00097a
  59. 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 and WSe2: the Influence of Na and Co,” Journal of Physics: Condensed Matter 29, 285501 (2017). http://doi.org/10.1088/1361-648X/aa7482
  60. Z. Hooshmand, D. Le, and T.S. Rahman, “CO adsorption on Pd(111) at 0.5ML: A first principles study,” Surface Science 655, 7-11 (2017). http://doi.org/10.1016/j.susc.2016.09.002
  61. 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(0001),” Journal of Physics: Condensed Matter 28, 345503 (2016). http://doi.org/10.1088/0953-8984/28/34/345503
  62. 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 grown by chemical vapor deposition,” Applied Physics Letters 108, 252103 (2016). http://doi.org/10.1063/1.4954278
  63. C.J. Páez, 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, 165419 (2016). http://doi.org/10.1103/PhysRevB.94.165419
  64. 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, 1343-1354 (2016). http://doi.org/10.1021/acsomega.6b00315
  65. 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, 115301 (2016). http://doi.org/10.1088/0953-8984/28/11/115301
  66. 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, 11522–11528 (2016). http://doi.org/10.1021/acs.inorgchem.6b02067
  67. E. Ridolfi, D. Le, T.S. Rahman, E.R. Mucciolo, and C.H. Lewenkopf, “A tight-binding model for MoS2 monolayers,” Journal of Physics: Condensed Matter 27, 365501 (2015). http://doi.org/10.1088/0953-8984/27/36/365501
  68. A. Ramirez-Torres, D. Le, and T.S. Rahman, “Effect of monolayer supports on the electronic structure of single-layer MoS2,” IOP Conference Series: Materials Science and Engineering 76, 012011 (2015). http://doi.org/10.1088/1757-899x/76/1/012011
  69. 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,” Journal of Physics: Condensed Matter 27, 182201 (2015). http://doi.org/10.1088/0953-8984/27/18/182201
  70. 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) Se2x Monolayers,” Advanced Materials 26, 1399-404 (2014). http://doi.org/10.1002/adma.201304389
  71. 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, 4672-7 (2014). http://doi.org/10.1021/nn5004327
  72. 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, 6537-9 (2014). http://doi.org/10.1039/C4CC01680G
  73. D. Le, T.B. Rawal, and T.S. Rahman, “Single-Layer MoS2 with Sulfur Vacancies: Structure and Catalytic Application,” The Journal of Physical Chemistry C 118, 5346-5351 (2014). http://doi.org/10.1021/jp411256g
  74. 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(0001),” Applied Physics Letters 105, 241602 (2014). http://doi.org/10.1063/1.4903824
  75. 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(0001),” Journal of Physics: Condensed Matter 26, 455501 (2014). http://doi.org/10.1088/0953-8984/26/45/455501
  76. 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, 252201 (2013). http://doi.org/10.1088/0953-8984/25/25/252201
  77. 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, 4384-4392 (2013). http://doi.org/10.1021/nn400919y
  78. D. Le, D. Sun, W. Lu, M. Aminpour, C. Wang, Q. Ma, T.S. Rahman, and L. Bartels, “Growth of aligned Mo6S6 nanowires on Cu(111),” Surface Science 611, 1-4 (2013). http://doi.org/10.1016/j.susc.2012.12.016
  79. D. Le and T.S. Rahman, “Joined edges in MoS2: metallic and half-metallic wires,” Journal of Physics: Condensed Matter 25, 312201 (2013). http://doi.org/10.1088/0953-8984/25/31/312201
  80. S. Hong, D. Le, and T. Rahman, “Deactivation of Cu2O(100) by CO Poisoning,” Topics in Catalysis 56, 1082-1087 (2013). http://doi.org/10.1007/s11244-013-0073-7
  81. 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, 4854-4863 (2012). http://doi.org/10.1021/nn301316j
  82. 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 Structure with High Affinity for Adsorbate Interaction,” Angewandte Chemie International Edition 51, 10284-10288 (2012). http://doi.org/10.1002/anie.201205258
  83. 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, 25868-25873 (2012). http://doi.org/10.1021/jp3090414
  84. D. Le, D.Z. Sun, W.H. Lu, L. Bartels, and T.S. Rahman, “Single layer MoS2 on the Cu(111) surface: First-principles electronic structure calculations,” Physical Review B 85, 075429 (2012). http://doi.org/10.1103/Physrevb.85.075429
  85. 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, 424210 (2012). http://doi.org/10.1088/0953-8984/24/42/424210
  86. 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, 222001 (2012). http://doi.org/10.1088/0953-8984/24/22/222001
  87. 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, 518-521 (2012). http://doi.org/10.1021/nl204141z
  88. 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 film,” Langmuir 27, 11650–11653 (2011). http://doi.org/10.1021/la201878f
  89. D. Sun, D.-H. Kim, D. Le, Ø. 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, 201410 (2010). http://doi.org/10.1103/PhysRevB.82.201410
  90. D. Le, S. Stolbov, and T.S. Rahman, “Reactivity of the Cu2O(100) surface: Insights from first principles calculations,” Surface Science 603, 1637-1645 (2009). http://doi.org/10.1016/j.susc.2008.12.039
  91. B. White, M. Yin, A. Hall, D. Le, S. Stolbov, T. Rahman, N. Turro, and S. O’Brien, “Complete CO oxidation over Cu2O nanoparticles supported on silica gel,” Nano Letters 6, 2095-8 (2006). http://doi.org/10.1021/nl061457v