List of Publications

Submitted Manuscripts

  1. K. Shi, D. Le, T. Panagiotakopoulos, T. S. Rahman, and X. Feng, “Effect of Asymmetric Cations on CO2 Electroreduction,” submitted.
  2. 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 mechanisms,” submitted.
  3. S. R. Acharya, C. H. Mullet, J.A. Giacomo, D. Le, S. Chiang, and T. S. Rahman, “Sub-monolayer structures of Ag over layers on Ge (111): experimental observations and first-principles study” (https://doi.org/10.48550/arXiv.1908.00180, under review Phys. Rev. B).
  4. S. R. Acharya and T. S. Rahman, “Prediction of activation energy barriers of island diffusion processes using data-driven approaches.” (https://doi.org/10.48550/arXiv.1902.10282, under review Phys. Rev. B)

Published

  1. C. Schunke, P. Schweer, E. Engelage, D. Austin, E. D. Switzer, T. S. Rahman, K. Morgenstern, “Increased Selectivity in Photolytic Activation of Nanoassemblies Compared to Thermal Activation in On-Surface Ullmann Coupling.” ACS Nano (2024). https://doi.org/10.1021/acsnano.3c11509
  2. T. Jiang, Y. Li, Y. Tang, S. Zhang, D. Le, T. S. Rahman, F. Tao, “Breaking Continuously Packed Bimetallic Sites to Singly Dispersed on Nonmetallic Support for Efficient Hydrogen Production.” ACS Appl. Mater. Interfaces, 16, 21757 (2024). https://doi.org/10.1021/acsami.3c18160
  3. Y. Yu, V. Turkowski, J. A. Hachtel, A. A. Puretzky, A. V. Ievlev, N. U. Din, S. B. Harris, V. Iyer, C. M. Rouleau, T. S. Rahman, D. B. Geohegan, K. Xiao, “Anomalous isotope effect on the optical bandgap in a monolayer transition metal dichalcogenide semiconductor.” Sci. Adv. 10, eadj0758 (2024). https://doi.org/10.1126/sciadv.adj0758
  4. E. D. Switzer, X.-G. Zhang, V. Turkowski, T. S. Rahman, “Mapping spin interactions from conductance peak splitting in Coulomb blockade.” Phys. Rev. B. 108, 174438 (2023). https://doi.org/10.1103/PhysRevB.108.174438
  5. M. Alcántara Ortigoza, T. S. Rahman, “A closer look at how symmetry constraints and the spin–orbit coupling shape the electronic structure of Bi (111).” J. Phys.: Condens. Matter 36, 015503 (2023). https://doi.org/10.1088/1361-648x/acfb67
  6. E. Mishra, T. K. Ekanayaka, T. Panagiotakopoulos, D. Le, T. S. Rahman, P. Wang, K. A. McElveen, J. P. Phillips, M. Z. 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). https://doi.org/10.1039/d2nr06834f
  7. J. Shi, D. Le, V. Turkowski, N. U. Din, T. Jiang, Q. Gu, T. S. Rahman, “Thickness dependence of superconductivity in FeSe films.” Eur. Phys. J. Plus 138, 505 (2023). https://doi.org/10.1140/epjp/s13360-023-04126-7
  8. N. U. Din, D. Le, and T. S. Rahman, “Computational screening of chemically active metal center in coordinated dipyridyl tetrazine network,” Jour. Phys.: Condensed Matter, 35, 154001 (2023). https://doi.org/10.1088/1361-648X/acb8f3
  9. T. Ekanayaka, T. Jiang, E. Delahaye, O. Perez, J-P Sutter, D. Le, A. T. N’Diaye, R. Streubel, T. S. Rahman, P. A. Dowben, “Evidence of Symmetry Breaking in a Gd2 di-nuclear molecular polymer.” Phys. Chem. Chem Phys (2023). https://doi.org/10.1039/D2CP03050K
  10. J. Shi, V. Turkowski, and T. S. Rahman, “Dark exciton energy splitting in monolayer WSe2: insights from time-dependent density functional theory.” Phys. Rev B 107, 155431 (2023). https://doi.org/10.1103/PhysRevB.107.155431
  11. J. Koptur-Palenchar, M. Gakiya-Teruya, D. Le, J. Jiang, R. Zhang, X. Jiang, H-P Cheng, T. S. 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). https://doi.org/10.1038/s41699-022-00335-3
  12. G. Pacchioni and T. S. Rahman, “Defect engineering of oxide surfaces: dream or reality? A perspective.” J. Phys.: Condens. Matter 34 291501 (2022) (19 May 2022) https://doi.org/10.1088/1361-648X/ac6c6d
  13. S. Schofield, A. Teplyakov and T. S. Rahman, “Atomic and molecular functionalisation of technological materials: an introduction to Nanoscale Processes on Semiconductor Surfaces.” J. Phys.: Condens. Matter 34, 210401 (2022); https://doi.org/10.1088/1361-648X/ac5a24
  14. M. E. Vaida, T. B. Rawal, T. M. Bernhardt, B. M. Marsh, T. S. Rahman, Stephen R. Leone, “Non-metal to metal transition of magnesia supported Au clusters and their effect on the ultrafast dissociation dynamics of adsorbed CH3Br molecules.” J. Phys. Chem. Lett. 13, 4747 (2022); https://doi.org/10.1021/acs.jpclett.2c00968
  15. B. T. Blue, S. D. Lough, D. Le, Jesse E. Thompson, T. S. Rahman, R. Sankar, M. Ishigami, “Scanning tunnelling microscopy and spectroscopy of NiTe2,” Surface Science 722, 122099 (2022); https://doi.org/10.1016/j.susc.2022.122099
  16. V. Turkowski and T. S. Rahman, “Nonadiabatic exchange-correlation potential for strongly correlated materials in the weak- and strong-interaction limits,” Computation 10, 77 (2022); https://doi.org/10.3390/computation10050077
  17. E. Wasim, N. Ud Din, D. Le, X. Zhou, M. S. Pape, G. E. Sterbinsky, T. S. Rahman, S. L. Tait, “Ligand-Coordination Effects on the Selective Hydrogenation of Acetylene in Single-site Pd-Ligand Supported Catalysts,” J. Catalysis 413, 81 (2022); https://doi.org/10.1016/j.jcat.2022.06.010
  18. E. D. Switzer, X-G Zhang, T. S. Rahman, “Electronic control and switching of entangled spin state using anisotropy and exchange in the three-particle paradigm,” J. Phys. Commun. 6, 075007 (2022). https://doi.org/10.1088/2399-6528/ac7e1d
  19. 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 (2022); https://doi.org/10.1039/D2CP02905G
  20. W. Tan, S. Xie, D. Le, W. Diao, M. Wang, K.-B. Low, D. Austin, S. Hong, F. Gao, L. Dong, L. Ma, S. Ehrlich, T. S. Rahman, and F. Liu, “Fine-tuned local coordination environment of Pt single atoms on ceria controls catalytic reactivity” Nat Commun. 13, 7070 (2022). https://doi.org/10.1038/s41467-022-34797-2
  21. D. Le and T. S. Rahman, “On the role of metal cations in CO2 electroreduction,” Nature Catalysis 5, 977 (2022) https://doi.org/10.1038/s41929-022-00876-2
  22. A. Dhingra, X. Hu, M. F. Borunda, J. F. Johnson, C. Binek, J. Bird, A. T. N’Diaye, J-P Sutter, E. Delahaye, E. D. Switzer, E. del Barco, T. S. Rahman and P. A. Dowben, “Molecular transistors as substitutes for quantum information applications,” J. Phys.: Condens. Matter 34, 441501 (2022); https://doi.org/10.1088/1361-648X/ac8c11
  23. E. D. Switzer, X-G. Zhang, and T. S. Rahman, “Anisotropy-exchange resonance as a mechanism for entangled state switching, Phys. Rev. A 104, 052434 (2021); https://doi.org/10.1103/PhysRevA.104.052434
  24. M. Gakiya-Teruya, X. Jiang, D. Le, Ö. Üngör, A. J. Durrani, 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, M. Shatruk, “Asymmetric Design of Spin-Crossover Complexes to Increase the Volatility for Surface Deposition,” J. Am. Chem. Soc. (JACS) 143, 14563 (2021). https://doi.org/10.1021/jacs.1c04598
  25. 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,” J. Phys.: Condens. Matter 33 (2021) 385201; https://doi.org/10.1088/1361-648X/ac0beb
  26. K. Küster, Z. Hooshmand, D. P. Rosenblatt, S. Koslowski, D. Le, U. Starke, T. S. Rahman, K. Kern, U. Schlickum, “Growth of Graphene Nanoflakes/ h-BN Heterostructures, Adv. Mater. Interfaces, 2100766 (2021). https://doi.org/10.1002/admi.202100766
  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,” Adv. Funct. Mater., 2106459 (2021). https://doi.org/10.1002/adfm.202106459
  28. N. U. Din, V. Turkowski and T. S Rahman, “Ultrafast charge dynamics and photoluminescence in bilayer MoS2,” 2D Materials 8, 025018 (2021); https://doi.org/10.1088/2053-1583/abd6b5
  29. T.W. Morris, D. L. Wisman, N. U. Din, Duy Le, T. S. Rahman, S. L Tait, “Tailoring the Redox Capabilities of Organic Ligands for Metal-Ligand Coordination with Vanadium Single-Sites,” Surface Science 712, 121888 (2021). .https://doi.org/10.1016/j.susc.2021.121888
  30. 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,” Phys. Chem. Chem. Phys. 23, 7988 (2021); https://doi.org/10.1039/d0cp05943a
  31. N. Ud Din, V. Turkowski, and T. S. Rahman, “Excited states in hydrogenated single-layer MoS2,” J. Phys.: Condens. Matter 33, 075201 (2021); https://doi.org/10.1088/1361-648x/abc971
  32. K. Chagoya, D. Nash, T. Jiang, D. Le, S. Alayoglu, K. Idrees, X. Zhang, O. Farha, J. Harper, T. S. Rahman, R. G. Blair, “Mechanically Enhanced Catalytic Reduction of Carbon Dioxide over Defect Hexagonal Boron Nitride,” ACS Sustainable Chemistry & Engineering 9, 2447−2455 (2021); https://dx.doi.org/10.1021/acssuschemeng.0c06172
  33. H-T. Chang, A. Guggenmos, S. K. Cushing, T. S. Rahman et al., “Electron thermalization and relaxation in laser-heated nickel by few-femtosecond core-level transient absorption spectroscopy,” Phys Rev B 103, 064305 (2021); https://dx.doi.org/10.1103/PhysRevB.103.064305 (The above work was highlighted in APS Physics and in the March 4, 2021 issue of Nature, https://www.nature.com/articles/d41586-021-00434-z).
  34. K.A.M. H. Siddiquee, R. Munir, C. Dissanayake, X. Hu, S. Yadav, Y. Takano, E. S. Choi, D. Le, T. S. Rahman, Y. Nakajima, “Fermi surfaces of the topological semimetal CaSn3 probed through de Haas van Alphen oscillations,” J. Phys.: Condens. Matter 33, 17LT01 (2021) https://dx.doi.org/10.1088/1361-648x/abe0e2
  35. 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,” J. Chem. Phys. 154, 174701 (2021); https://doi.org/10.1063/5.0047835
  36. A. Brooks, T. Jiang, S. Liu, D. Le, T. S. Rahman, H-P. Cheng, and X-G. Zhang, “Modelling carrier mobility in graphene as a sensitive probe of molecular magnets,” Phys. Rev. B 103, 245423 (2021). https://doi.org/10.1103/PhysRevB.103.245423
  37. T. S. Rahman, “Surface Thermodynamics and Vibrational Entropy,” in Springer Handbook of Surface Science, Eds: M. Rocca, T. S. Rahman, and L. Vattuone; page 71; https://dx.doi.org/10.1007/978-3-030-46906-1
  38. Springer Handbook of Surface Science, Editors: Mario Rocca, Talat S. Rahman, Luca Vattuone (Eds.), Springer International Publishing, 2021; e-book: ISBN 978-3-030-46906-1; Hardcover ISBN 978-3-030-46904-7; https://dx.doi.org/10.1007/978-3-030-46906-1
  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, R. G. Blair, “Towards Higher Alcohol Formation using a single-layer MoS2 activated Au on Silica: Methanol Carbonylation to Acetaldehyde,” J Phys Condens Matter 34, (2021). https://doi.org/10.1088/1361-648X/ac40ad
  40. 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,” J. Phys. Chem. C124, 28186 (2020) https://dx.doi.org/10.1021/acs.jpcc.0c08420
  41. J. Alberdi-Rodriguez, S. R, Acharya, T. S. Rahman, A. Arnau, and M. A. Gosalvez, “Dominant contributions to the apparent activation energy in two dimensional submonolayer growth: Comparison between Cu/Ni(111) and Ni/Cu(111),” J. Phys. Condens. Matter 32, 445002 (2020). https://doi.org/10.1088/1361-648X/ab9b50
  42. Prescott E. Evans, Zahra Hooshmand, Talat S. Rahman, and Peter A. Dowben, “The Importance of Frontier Orbital Symmetry in the Adsorption of Diiodobenzene on MoS2(0001),” Surface Science 702 (2020) 121708. https://doi.org/10.1016/j.susc.2020.121708
  43. J. M. Galicia Hernandez, V. Turkowski, G. Hernandez-Cocoletzi, and T. S. Rahman, “Electron correlations and memory effects in ultrafast electron and hole dynamics in VO2, J Phys Condens Matter. (letter) 32, 20LT01 (2020). https://doi.org/10.1088/1361-648X/ab6f85
  44. K.M. Conley, N. Nayyar, T.P. Rossi, M. Kuisma, V. Turkowski, M.J. Puska, and T. S. Rahman, “Plasmon excitations in chemically heterogeneous nanoarrays,” Phys. Rev. B 101, 235132 (2020). https://doi.org/10.1103/PhysRevB.101.235132
  45. Y. Tang, S. Zhang, T. Rawal, L. Nguyen, Y. Iwasawa, J. Liu, S. Hong, T. S.  Rahman, and F. Tao, “Atomic-scale structure and catalysis on positively charged bimetallic sites for generation of H2” Nano Letters 20, 6255 (2020). https://doi.org/10.1021/acs.nanolett.0c00852 
  46. S. R. Acharya, V. Turkowski, G-p Zhang, and T. S. Rahman, “Ultrafast electron correlations and memory effects at work: femtosecond demagnetization in Ni,” Phys. Rev. Lett. 125, 017202 (2020). https://doi.org/10.1103/PhysRevLett.125.017202
  47. 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,(2020). https://doi.org/10.1021/jacs.0c01139
  48. T. Jiang, D. Le and T. S. Rahman, “MoS2-supported Au31 for CO hydrogenation: A first-principle study, J. Vac. Sci. Technol. A 38, 032201 (2020). https://doi.org/10.1116/1.5142853
  49. 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). https://doi.org/10.1088/2053-1583/ab6d34  
  50. 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). https://doi.org/10.1063/1.5129712
  51. 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). DOI:10.1016/j.commatsci.2019.01.046
  52. K.M. Conley, N. Nayyar, T.P. Rossi, M. Kuisma, V. Turkowski, M.J. Puska, and T. S. Rahman, “Plasmon Excitations in Mixed Metallic Nanoarrays,” ACS Nano 13, 5344 (2019). DOI: 10.1021/acsnano.8b09826.
  53. Z.N. 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). DOI:10.1021/acs.chemmater.8b04456
  54. 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). DOI:10.1002/chem.201900002
  55. M. ur Rehman, K. Erhart, J. Kielbasa, S. L Meeks, Z. Li, T. Willoughby, N. Ramakrishna, K. Stephenson, T. S Rahman, P. Kelly, O. Zeidan, “An optimized approach for robust spot placement in proton pencil beam scanning,”Phys Med Biol. 64, 235016 (2019); DOI:10.1088/1361-6560/ab4e78
  56. 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). DOI:10.1021/acs.jpcc.8b12325
  57. 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). DOI:10.1021/acs.jpcc.9b00076
  58. 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). DOI:10.1080/17436753.2019.1584482
  59. G. Shafai, S. Hong, and T. S. Rahman, “Effects of γ-Al2O3 support on the morphology and electronic structure of Pt nanoparticles,” J. Phys. Chem. C. 123, 16893 (2019). https://doi.org/10.1021/acs.jpcc.9b04770
  60. T. B. Rawal, M. Smerieri, J. Pal, S. Hong, M. Alatalo, L. Savio, L. Vattuone, T. S. Rahman, and M. Rocca, “Deciphering complex features in STM images of O adatoms on Ag(110),”  Phys. Rev. B 98, 035405 (2018).
  61. W. Keune, S. Hong, M. Y. Hu, J. Zhao, T. S. Toellner, E. E. Alp, W. Sturhahn, T. S. Rahman, B. Roldan Cuenya, “Influence of interfaces on the phonon density of states of nanoscale metallic multilayers: phonon confinement and localization.” Phys. Rev. B 98, 024308 (2018).
  62. K. Kuhnke, V.Turkowski, A. Kabakchiev, T. Lutz, T. S. Rahman, and K. Kern, “Properties of pentacene excitons in strong electric fields,” ChemPhysChem 19, 277 (2018).
  63. S. R. Acharya and T. S. Rahman, “Towards Multiscale Modeling of Thin Film Growth Processes using SLKMC,”J. Mat. Res. 33, 709 (2018).
  64. C. D. Tempas, T.W. Morris, D. L. Wisman, N U. Din, D. Le, B. J. Cook, A. V. Polezhaev, T. S. Rahman, K. G. Caulton, and S. L. Tait, “Redox-active Ligand Controlled Selectivity of Vanadium Oxidation on Au(100),” Chem. Sci. 9, 1674 (2018).
  65. C.S. Merida, D. Le, E.M. Echeverria, A.E. Nguyen, T.B. Rawal, S.N. 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,” J. Phys. Chem. C 122, 267 (2018). DOI: 10.1021/acs.jpcc.7b07632
  66. 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). DOI:10.1002/chem.201802943
  67. P. E. Evans, H. K. Jeong, Z. Hooshmand, D. Le, T. B. Rawal, S. N. Alvillar, L. Bartels, T. S. Rahman, and P. A. Dowben, “Methoxy Formation Induced Defects on MoS2,” J. Phys. Chem. C 122, 10042 (2018). DOI: 10.1021/acs.jpcc.8b02053
  68. 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(101 ̅0) toward Methanol Partial Oxidation: A DFT+KMC study, ACS Catal. 8, 5553−5569 (2018). DOI: 10.1021/acscatal.7b04504
  69. S. R. Acharya, S. I. Shah, and T. S. Rahman, “Diffusion of Small Cu Islands on the Ni(111)  Surface A self-learning kinetic Monte Carlo study,” Surface Science, 662, 42 (2017). https://doi.org/10.1016/j.susc.2017.03.012
  70. 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,” J. Phys. Chem. C 121, 7282 (2017).
  71. D. Le and T. S. Rahman, “Pt-Dipyridyl Tetrazine metal-organic network on the Au(100) surface: Insights from first principles calculations,” Faraday Transactions 204, 83 (2017) DOI: 10.1039/C7FD00097A.
  72. S. Rauschenbach, G. Rinke, R. Gutzler, S. Abb, A. Albargash, D. Le, T. S. Rahman, M. Durr, L. Harnau, and K. Kern, “Two-Dimensional Folding of Polypeptides into Molecular Nanostructures,” ACS Nano 11, 2420 (2017).
  73. A. Gupta, T. B. Rawal, C. J. Neal, S. Das, T. S. Rahman, and S. Seal, “Molybdenum Disulfide for Ultra-Low Detection of Free Radicals: Electrochemical Response and Molecular Modeling,” 2D Materials 4, 025077 (2017).
  74. J. Pal, T. B. Rawal, M. Smerieri, S. Hong, M. Alatalo, L. Savio, L. Vattuone, T. S. Rahman, and M. Rocca, “Adatom extraction off pristine terraces by dissociative oxygen adsorption at metal surfaces: Combined STM and DFT investigation of O/Ag(110), ” Phys. Rev. Lett. 118, 226101 (2017).
  75. Z. Hooshmand, D. Le, and T. S. Rahman, “CO Adsorption on Pd(111) at 0.5ML: A First Principles Study,” Surf. Sci. 655, 7-11 (2017).
  76. T. Komesu, D. Le, I. Tanabe, E. F. Schwier, Y. Kojima, M. Zheng, K. Taguchi, K. Miyamoto, T. Okuda, H. Iwasawa, K. Shimada, T. S. Rahman, and P. A. Dowben, “Adsorbate doping of MoS2 and WSe2: the influence of Na and Co,” J. Phys. Condens. Matt. 29, 285501 (2017). DOI: 10.1088/1361-648X/aa7482
  77. T.B. Rawal, D. Le, and T. S. Rahman, “MoS2-Supported Gold Nanoparticle for CO Hydrogenation,” J. Phys.: Condens. Matter 29 415201 (2017).
  78. V. Turkowski and T. S. Rahman, “Nonadiabatic exchange-correlation kernel for strongly correlated materials,” Journal of Physics: Condensed Matter 29, 455601 (2017).
  79. Volodymyr Turkowski, N. Uddin and T. S. Rahman, “Time-Dependent Density-Functional Theory and Excitons in Bulk and Two-Dimensional Semiconductors,” Computations 5, 39 (2017).
  80. P. Patoka, G. Ulrich, A.E. Nguyen, L. Bartels, P.A. Dowben, V. Turkowski, T. S. Rahman, P.  Hermann, B. Kästner, A. Hoehl, G. Ulm, and E. Rühl, “Nanoscale plasmonic phenomena in   CVD-grown MoS2 monolayer revealed by ultra-broadband synchrotron radiation based nano-FTIR spectroscopy and near-field microscopy”, Optics Express 24, 1154 (2016).
  81. L. G. Abdul Halim, 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,” Inorg. Chem. 55, 11522 (2016).
  82. S. I. Shah, G. Nandipati, A. Karim, and T. S. Rahman, “Self-learning kinetic Monte Carlo simulations of self-diffusion of small Ag islands on the Ag(111) surface,” J. Phys.: Condens. Matter 28, 025001 (2016).
  83. 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).
  84. 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),” J. Phys: Condens. Matt. 28, 345503 (2016).
  85. 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,” J. Phys. Condens. Matt. 28, 115301 (2016).
  86. S. R. Acharya, V. Turkowski, and T. S. Rahman, “Towards TDDFT for strongly correlated materials,” Computational Chemistry, Special Issue “50th Anniversary of the Kohn-Sham Theory—Advances in Density Functional Theory,” Computation 4, 34 (2016).
  87. D. Nash, D. Restrepo, N. Parra, K. Giesler, R. Penabade, M. Aminpour, D. Le, Z. Li, O. Farha, J. Harper, T. S. Rahman, and R. Blair, “Heterogeneous Metal-Free Hydrogenation Over Defect Laden Hexagonal Boron Nitride,” ACS Omega 1, 1343 (2016).
  88. M. Alcántara Ortigoza, M. Aminpour, and T. S. Rahman, “Revisiting the surface properties of Mg(0001) thin films and their effect on adatom binding energy and self-diffusion,” Surf. Sci. 632, 14 (2015).
  89. E Ridolfi, D Le, T S Rahman, E R Mucciolo and C H Lewenkopf, “A tight-binding model for MoS2 monolayers,” J. Phys.: Condens. Matter 27, 365501(2015).
  90. T. B. Rawal, S. Hong, A. Pulkkinen, M. Alatalo, and T. S. Rahman, “Adsorption, diffusion and vibration of oxygen on Ag(110),” Phys. Rev. B 92, 035444 (2015).
  91. A. Kabir, J. Hu, V. Turkowski, R. Wu, R. Camley, and T. S. Rahman, “Magnetic anisotropy of FePt nanoparticles,” Phys. Rev B 92, 054424 (2015).
  92. S. Hong and T. S. Rahman, “Geometric and electronic structure and magnetic properties of Fe-Au nanoalloys: insights from ab initio calculations,” Phys. Chem. Chem. Phys. 17, 28177 (2015).
  93. M. Alcantara Ortigoza, M. Aminpour, and T. S. Rahman, “Friedel oscillations responsible for stacking fault of adatoms: The case of Mg(0001) and Be(0001),” Phys. Rev. B 91, 115401 (2015).
  94. A. Ramirez-Torres, D. Le, and T. S. Rahman, “Effect of monolayer substrates on the electronic structure of single layer MoS2,” IOP Conference Series: Materials Science and Engineering, 76, 012011 (2015).
  95. A. Kabir, V. Turkowski, and T. S. Rahman, “A DFT + Nonhomogeneous DMFT approach for finite systems,” J. Phys. Condens. Matt. 27, 125601 (2015).
  96. 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 (Fast Track) 27, 182201 (2015). doi:10.1088/0953-8984/27/18/182201
  97. V. Turkowski, T. S. Rahman, “Nonadiabatic Time-Dependent Spin-Density Functional Theory for strongly correlated systems”, J. Phys.: Condens. Matt. 26, 022201 (2014).
  98. S. Islamuddin Shah, S. Hong and T. S. Rahman, “A Combined DFT+KMC Study of Selective Oxidation of NH3 on Rutile RuO2 (110) at Ambient Pressures,” J. Chem. Phys. C 118, 5226 (2014).
  99. J. Mann, P. Odenthal, M. Isarraraz, D. Le, E. Preciado, D. Barroso; K. Yamaguchi, G. von Son, A. Nguyen, T. Tran, M. Wurch, A. Nguyen, V. Klee, S. Bobek, D. Sun, T. Heinz, T. S. Rahman, R. Kawakami, L. Bartels, “2-Dimensional Transition Metal Dichalcogenides with Tunable Direct Band Gaps: MoS2(1-x)Se2x Monolayers” Adv. Mater. 26, 1399 (2014).
  100. D. Le, T. B. Rawal, and T. S. Rahman, “Single-Layer MoS2 with Sulfur-Vacancies: Structure and Catalytic Application,” J. Phys. Chem. C 118, 5346 (2014).
  101. Q. Ma, M. Isarraraz, 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, L. Bartels, “Post-Growth Tuning of the Bandgap of Singe-Layer MoS2 Films by Sulfur/Selenium Exchange” ACS Nano 8, 4672 (2014).
  102. M. Alcántara Ortigoza, R. Heid, K-P. Bohnen, and T. S. Rahman, “Anomalously Soft and Stiff Modes of Transition-Metal Nanoparticles,” J. Phys. Chem. C118, 10335 (2014).
  103. F. Behafarid, J. Matos, S. Hong, L. Zhang, T. S. Rahman, B. Roldan Cuenya, “Structural and electronic properties of micellar Au nanoparticles: size and ligand effects,” ACS Nano 8, 6671 (2014).
  104. 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,” Chem. Commun.50, 6537(2014).
  105. T. B. Rawal, V. Turkowski, and T. S. Rahman, “Complementary roles of benzylpiperazine and iodine ‘vapor’ in the strong enhancement of orange photoluminescence from CuI(111) thin film,” J. Phys.: Condens. Matter 26, 185005 (2014).
  106. A. Ramirez-Torres, V.Turkowski, and T. S. Rahman, “Time-dependent density-matrix functional theory for trion excitations: application to monolayer MoS2,” Phys. Rev. B 90, 085419 (2014).
  107. L. Kong, A. Enders, T. S. Rahman, and P. A. Dowben, “Molecular adsorption on graphene,” J. Phys. Condens. Matt. 26, 443001 (2014).
  108. T. Komesu, D. Le, Q. Ma, E. Schwier, Y. Kojima, M. Zheng, H. Iwasawa, K. Shimada, M.Taniguchi, L. Bartels, T. S. Rahman, and P. Dowben, “Symmetry Resolved Surface-Derived Electronic Structure of MoS2(0001),” J. Phys. Condens. Matt. 26, 455501 (2014).
  109. 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),” App. Phys. Lett. 105, 241602 (2014).
  110. M. Alcántara Ortigoza, I. Sklyadneva, E.V. Chulkov, R. Heid, K.-P. Bohnen, and T. S. Rahman, “Ab initio lattice dynamics and electron-phonon coupling of Bi(111),” Phys. Rev. B 90, 195438 (2014).
  111. S. A. Tenney, S. Islamuddin Shah, H. Yan, B. A. Cagg, M. S. Levine, T. S. Rahman, and D. A. Chen, “Methanol Reaction on Pt–Au Clusters on TiO2(110): Methoxy-Induced Diffusion of Pt,” J. Phys. Chem. C117, 26998 (2013).
  112. G. Nandipati, A. Kara, S. I. Shah, and T. S. Rahman, “Kinetically driven shape changes in early stages of two-dimensional island coarsening: Ag/Ag(111),” Phys. Rev. B 88, 115402 (2013).
  113. V. A. Kazakova, A. S. Wu, and T. S. Rahman, “Cluster energy optimizing genetic algorithm,” GECCO ’13 Proceedings of the 15th annual conference on Genetic and evolutionary computation, Pages 1317-1324 (2013); doi:10.1145/2463372.2463536.
  114. S. I. Shah, G. Nandipati, A. Kara, and T. S. Rahman, “Self-diffusion of small Ni clusters on the Ni(111) surface: A self-learning kinetic Monte Carlo study,” Phys. Rev. B 88, 035414 (2013).
  115. D. Le and T. S. Rahman, “Joined edges in MoS2: metallic and half-metallic wires,” J. Phys.: Condens. Matter 25, 312201 (2013).
  116. 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, L. Bartels, “Controlled argon beam-induced desulfurization of monolayer molybdenum disulfide,” J. Phys.: Condens. Matter 24, 252201 (2013).
  117. S. Hong, D. Le, and T. S. Rahman, “Deactivation of Cu2O(100) by CO poisoning,” Top. Catal. 56, 1082 (2013).
  118. 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 (2013).
  119. S. Hong and T. S. Rahman, “Rationale for the higher reactivity of interfacial sites in methanol decomposition on Au13/TiO2(110),” J. Am. Chem. Soc. 135, 7629 (2013).
  120. 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),” Surf. Sci. 611, 1 (2013).
  121. E. A. Lewis, D. Le, C. J. Murphy, A. D. Jewell, M. F. G. Mattera, M.L. Liriano, T. S. Rahman, E. C.H. Sykes, “Dissociative Hydrogen Adsorption on Close-packed Cobalt Nanoparticle Surfaces,” J. Phys. Chem. C 116, 25868 (2013).
  122. N. Nayyar, V. Turkowski, and T. S. Rahman, “Optical generation of collective plasmon modes in small gold chains induced by doping transition-metal impurities,” Phys. Rev. Lett. 109, 157404 (2012).
  123. V. Turkowski, A. Kabir, N. Nayyar, and T. S. Rahman, “Dynamical Mean-Field Theory for Molecules and Nanostructures,” J. Chem. Phys. 136, 114108 (2012).
  124. 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,” NanoLett. 12, 518 (2012).
  125. S.I. Shah, G. Nandipati, A. Kara and T. S Rahman, “Extended pattern recognition scheme for self-learning kinetic Monte Carlo simulations,” J. Phys. Condens. Matt. 24, 354004 (2012).
  126. 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,” Angew. Chem. Int. Ed. 51, 10284 (2012).
  127. F. Behafarid, L. K. Ono, S. Mostafa, J. R. Croy, G. Shafai, S. Hong, T. S. Rahman, S. R. Bare and B. Roldan Cuenya, “Electronic properties and charge transfer phenomena in Pt nanoparticles on γ-Al2O3: size, shape, support, and adsorbate effects,” PCCP 14, 11766 (2012).
  128. D. Le, A. Kara, E. Schroeder, P. Hylgaard, and T. S. Rahman, “Physisorption of nucleobases on graphene: a comparative van der Waals study,” J. Phys. Condens. Matt. 24, 424210 (2012).
  129. V. Turkowski,S. Babu, D. Le, M. K. Haldar, A. 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 (2012).\
  130. P. Hyldgaard and T. S. Rahman, “Van der Waals interactions in advanced materials, in memory of David C Langreth,” J. Phys.: Condens. Matter 24, 420201 (2012).
  131. 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,” J. Phys.: Condens. Matter 24, 222001 (2012). (chosen as IOP Select)
  132. D. Le, D. Sun, W. Lu, L. Bartels, and T. S. Rahman and, “Single layer MoS2 on the Cu(111) surface: First-principles electronic structure calculations,” Phys. Rev. B 85, 075429 (2012).
  133. G. Shafai, M. Alcántara Ortigoza, and T. S. Rahman, “Vibrations of Au13 and FeAu12 nanoparticles and the limits of the Debye temperature concept, J. Phys.: Condens. Matter 24, 104026 (2012).
  134. H. Yildirim, A. Kara, and T. S. Rahman,” Tailoring the Electronic Structure by Alloying: the AgnCu34-n Nanoparticle Family,” J. Phys. Chem. C 116, 281 (2012).
  135. G. Nandipati, A. Kara, S. I. Shah, T. S. Rahman, “3-dimensional pattern recognition scheme for off-lattice kinetic Monte Carlo simulations,” J. Comp. Phys. 231, 3548 (2012).
  136. S. Hong, G. Shafai, M. Bertino, and T. S. Rahman, “Toward an Understanding of Ligand Selectivity in Nanocluster Synthesis” J. Phys. Chem. C 115, 14478 (2011).
  137. M. Aminpour, O.S. Trushin, and T. S. Rahman, “Effect of misfit dislocation on surface diffusion,” Phys. Rev. B 84, 035455 (2011).
  138. M. Alcántara-Ortigoza, T. S. Rahman, R. Heid, and K. P. Bohnen, “Nature of the binding of a c(2×2)-CO overlayer on Ag(001) and surface mediated intermolecular coupling,” J. Phys. Chem. A 115, 7291 (2011).
  139. T. S. Rahman, “Vibrations at Surfaces,” J. Phys.: Condens. Matter 23, 480301 (2011).
  140. B. Roldan Cuenya, M. Alcantara Ortigoza, L. K. Ono, F. Behafarid, S. Mostafa, J. R. Croy, K. Paredis, G. Shafai, T. S. Rahman, L. Li, Z. Zhang, and J. C. Yang, “Thermodynamic properties of Pt nanoparticles: Size, shape, support, and adsorbate effects,” Phys. Rev B 84, 005400 (2011).
  141. A. Karim, A. Kara, O. Trushin, and T. S. Rahman, “The crossover from collective motion to periphery diffusion for 2D adatom-islands on Cu(111),” J. Phys. Condens. Matt. (Fast Track) 23, 462201 (2011) (also selected for inclusion in IOP Select http://Select.iop.org).
  142. S. A. Tenney, W. He, C. C. Roberts, J. S. Ratliff, S. I. Shah, G. S. Shafai, V. Turkowski, T. S. Rahman and D. A. Chen “CO-induced Diffusion of Ni Atoms to the Surface of Ni-Au Clusters on TiO2(110),” J. Phys. Chem. C 115, 11112 (2011).
  143. G. Nandipati, A. Kara, S. Islamuddin Shah, and T. S. Rahman, “Island Size Selectivity during 2D Coarsening of Ag islands on Ag (111) Surface, “J. Phys. Condens. Matt. (Fast Track) 23, 262001 (2011).
  144. R. I. Gonzalez, G. Garcia, R. Ramirez, M. Kiwi, J. A. Valdivia, T. S. Rahman, “Iron-gold nanoclusters: properties and characteristics from molecular dynamics simulations,’ Phys. Rev. B 83. 155425 (2011).
  145. 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 (2011).
  146. S. Hong, M. Alcántra Ortigoza, T. S. Rahman, E. Z. Ciftlikli, and B. J. Hinch, “Stress balance in nanopatterned N/Cu(001) surfaces,” Phys. Rev. B 84, 165413 (2011).
  147. S. Hong, A. Karim, T. S. Rahman, K. Jacobi, G. Ertl, “Selective Oxidation of Ammonia on RuO2(110): a combined DFT and KMC study,” J. Catalysis 276, 371 (2010).
  148. M. Alcántara-Ortigoza, T. S. Rahman, R. Heid, and K. P. Bohnen, “Ab initio calculations of the dispersion of surface phonons of a c(2×2) CO overlayer on Ag(001), J. Phys. Condens. Matter, 22 395001 (2010).
  149. V. Turkowski, C. A. Ullrich, T. S. Rahman, and M. N. Leuenberger, “Time-dependent density-matrix functional theory for biexcitonic phenomena,” Phys. Rev. B 82, 205208 (2010).
  150. V. Turkowski, A. Kabir, N. Nayyar, and T. S. Rahman, “DFT+DMFT approach for Nanosystems,” J. Phys. Condens. Matt (Fast Track) 22, 462202 (2010).
  151. D. Sun, D-H. Kim, D. Le, Ø. Borck, K. Berland, K. Kim, W. Lu, Y. Zhu, M. Luo, J. Wyrick, Z. Cheng, T. L. Einstein, T. S. Rahman, P. Hyldgaard, and L. Bartels, “Effective elastic properties of a van der Waals molecular monolayer at a metal surface,” Phys. Rev. B 82, 201410 (2010).
  152. S. Sikandar Hayat, M. Alcántara-Ortigoza and T. S. Rahman, “Diffusion of Cu monomer and dimer on Ag(111): results of ab intio calculations and Molecular Dynamics Method,” Phys. Rev. B 82, 085405 (2010).
  153. H. Yildirim, A. Kara, T. S. Rahman, R. Heid, and K.P. Bohnen, “Surface vibrational thermodynamics from ab initio calculations for fcc(100),” Surf. Sci. 604, 308 (2010).
  154. E.Z. Ciftlikli, L.V. Goncharova, B.J. Hinch, M. Alcántra Ortigoza, S. Hong, and T. S. Rahman, “Vibrational Dynamics of a c(2×2) phase Induced by nitrogen adsorption on Cu(001),” Phys. Rev. B 81, 115465 (2010).
  155. H. Yildirim and T. S. Rahman, “Diffusion barriers for Ag and Cu adatoms on the terraces and step edges on Cu(100) and Ag(100): An ab initio study,” Phys. Rev. B 80, 235413 (2009).
  156. T. S. Rahman, “Computational methodologies for designing materials,” J. Phys.: Condens. Matter 21, 080301 (2009).
  157. F. Rabbering, A. Kara, H. Wormeester, T. Warnaar, O. Trushin, T. S. Rahman, and B. Poelsema, “Dispersed Forces from Measured Shape Anisotropy of Adatom Islands: Revelations from an Accelerated Simulation Scheme,” Phys. Rev. Lett. 103, 096105 (2009).
  158. A. Vincent, S. Babu, E. Heckert, J. Dowding, S. M. Hirst, T. M. Inerbaev, W. T. Self, C. M. Reilly, A. E. Masunov, T. S. Rahman, and S. Seal, “Protonated Nanoparticle Surface Governing Ligand Tethering and Cellular Targeting,” ACS Nano 3 , 1203 (2009).
  159. Faisal Mehmood, Abdelkader Kara, Talat S. Rahman, Claude R. Henry,” Comparative study of CO adsorption on flat, stepped and kinked Au surfaces using density functional theory,” Phys. Rev B79, 075422 (2009)
  160. M. Alcántara-Ortigoza, T. S. Rahman, R. Heid, and K. P. Bohnen, “Effect of c(2×2)-CO overlayer on the phonons of Cu(001): A first-principles study,” Phys. Rev. B79, 125432 (2009).
  161. H. Yildirim, A. Kara, and T. S. Rahman, “Structure, Dynamics and Thermodynamics of Ag-Cu Nanoalloys,” J. Phys. Cond. Matt. 21, 084220 (2009).
  162. G. Nandipati, Y. Shim, J. G. Amar, A. Karim, A. Kara, T. S. Rahman, and O. Trushin, “Parallel kinetic Monte Carlo simulations of Ag(111) island coarsening using a large database,” J. Phys. Cond. Matt. 21, 084214 (2009).
  163. A. Kara, O. Trushin, H. Yildirim, and T. S. Rahman, “Off Lattice Self Learning Kinetic Monte Carlo: Homo and Hetero 2D Custer Diffusion on fcc(111),” J. Phys. Cond. Matt. 21, 084213 (2009).
  164. S. Stolbov, M. Alcantara Ortigoza, and T. S. Rahman, “Application of the density functional theory to CO tolerance in fuel cells: a brief review,” J. Phys. Conden. Matt. 21, 474226 (2009).
  165. D. T. Le, S. Stolbov, and T. S. Rahman, “Reactivity of the Cu2O(100) surface: Insight from first principles calculations,” Surf. Sci. 603, 1637 (2009).
  166. S. Stolbov, M. Alcantara Ortigoza, T. S. Rahman, and R. Adzic, “CO Tolerance of Pt Islets on Ru(1000) and their Implications for Pt-Ru Nanocatalysts: insights from first principles calculations,” J. Chem. Phys. 130, 124714 (2009).
  167. G. Shafai, S. Hong, and T. S. Rahman, “Effect of ligands on the geometric and electronic structure of Au13 clusters,” J. Phys. Chem.C113, 12072 (2009).
  168. A. Al-Rawi, A. Herrera, G. A. Cook, N. Nouri, T. S. Rahman, J. M. Tomich, and J. Chen, “Simulation of the Pore Structures for Two M2GlyR Derived Channel-Forming Peptides in POPC Bilayers, submitted to Biophysical Jour.
  169. Ki-Y. Kwon, G. Pawin, K. Wong, E. Peters, D-H. Kim, S. Hong, T. S. Rahman, M. Marsella, and L. Bartels, “H-atom Position as Pattern-Determining Factor in Arenethiol Films,” J. Amer. Chem. Soc. 131, 5540 (2009).
  170. M. Alcántara Ortigoza and T. S. Rahman; “Symmetry and novelty in the electronic and geometric structure of nanoalloys: the case of Ag27Cu7”; Contemporary Physics: Proceedings of the International Symposium by Jamil Aslam, Faheem Hussain, Riazuddin; Published by World Scientific (2008)
  171. M. Alcántara-Ortigoza and T. S. Rahman, “First principles calculations of the electronic and geometric structure of Ag27Cu7 Nanoalloy,” Phys. Rev. B 77, 195404 (2008).
  172. S. Hong and Talat S. Rahman, “Adsorbate induced changes in surface stress and phonon dispersion curves of chemisorbed systems,” J. Phys. Cond. Matt. 20, 224005 (2008).
  173. M. Alcántara-Ortigoza, T. S. Rahman, R. Heid, and K. P. Bohnen, “First principles study of the lattice dynamics of c(2×2)-CO on Cu(001) ,” J. Phys. Cond. Matt 20 , 224009 (2008).
  174. M. Lahti A. Puisto M. Alatalo, T. S. Rahman, “The role of preadsorbed sulphur and oxygen in O2 dissociation on Pd(100),” Surf. Sci. 602, 3660 (2008).
  175. G. Pawin, K. L. Wong, D. Kim, D. Sun, L. Bartels, S. Hong, T. S. Rahman, R. Carp, and M. Marsella, “A surface coordination network based on substrate-derived metal adatoms with local charge excess,” Angew. Chem. Int. Ed. 47, 8442 (2008).
  176. G. Pawin, K. L. Wong, K-Y. Kwon, R. J. Frisbee, T. S. Rahman, and L. Bartels, “Surface Diffusive Motion in a Periodic and Asymmetric Potential,” J. Amer. Chem. Soc. 130, 15244 (2008).
  177. 3M. Alcántara-Ortigoza, S. Stolbov, and T. S. Rahman, “Formation of Pt islets on facets of Ru nanoparticles: First-principles study,” Phys. Rev. B 78, 195417 (2008).
  178. H. Oughaddou, B. Aufray, J-P Bibérian, B. Ealet, G. L. Lay, G. Tréglia, A. Kara and T. S. Rahman, “Self-organization of Ge tetramers on Ag(0 0 1) surface: A 2D realization of unusual substrate mediated interactions,” Surf. Sci. 602, 506 (2008)
  179. A. Deshpande, D. P. Acharya, J. Vaughn, K-F. Braun, S-W. Hla,, H. Yildirim, A. Kara, and T. S. Rahman, “Atom-by-atom extraction by controlling a scanning tunneling microscope tip-cluster interaction,” Phys. Rev. Lett. 98, 028304 (2007).
  180. S. Hong, T. S. Rahman, K. Jacobi, and G. Ertl, “Interaction of NO with RuO2(110) Surface: A First Principles Study,” J. Phys. Chem. C 111, 12361 (2007).
  181. K. L. Wong, G. Pawin, K.-Y. Kwon, X. Lin, T. Jiao, U. Solanki, R. H. J. Fawcett, L. Bartels, S. Stolbov, and T. S. Rahman, “A Molecule Carrier,” Science 315, 1391 (2007).
  182. T. S. Rahman, S. Stolbov, and F. Mehmood, “Alkali-induced effects on metal substrates and coadsorbed molecules,” Appl. Phys. A87, 367 (2007).
  183. X. Mo, Y. Hiromasa, M. Warner, A. Al-Rawi, T. Iwamoto, T. S. Rahman, X. Sun, and J. M. Tomich “Design of 11-Residue Peptides with Unusual Biophysical Properties: Induced Secondary Structure in the Absence of Water,” Biophysical Jour. 94, 1807 (2007).
  184. H. Yildirim, A. Kara, and T. S. Rahman, “Origin of quasi-constant pre-exponential factors for adatom diffusion on Cu and Ag surfaces,” Phys. Rev. B 76, 165421 (2007)
  185. C. Ghosh, A. Kara, and T. S. Rahman, “Usage of Pattern Recognition Scheme in Kinetic Monte Carlo Simulations: Application to Cluster Diffusion on Cu(111),”Surf. Sci. 601, 3159 (2007).
  186. H. Yildirim, A. Kara, and T, S. Rahman, “Tip-induced adatom extraction and cluster manipulation,” Phys. Rev. B 75, 205409 (2007).
  187. S. Hong and T. S. Rahman, “Adsorption and diffusion of hydrogen on Pd(211) and Pd(111): Results from first-principles electronic structure calculations, Phys. Rev. B 75, 155405 (2007)
  188. H. Yildirim, A. Kara, S. Durukanoğlu, and T. S. Rahman, “Contribution of Vibrational Dynamics to the Energetics and prefactors of Adatom Diffusion on Vicinals of Cu(100) and Cu(110),” Surf. Sci. 600, 484 (2006).
  189. S. Stolbov and T. S. Rahman, Alkali induced enhancement of surface electronic polarizibility, Phys. Rev. Lett. 96, 186801 (2006).
  190. C. Ghosh, A. Kara, and T. S. Rahman, “Diffusion of two dimensional Cu islands on Cu(111), in Recent Developments in Computer Simulation Studies in Condensed Matter XVII, D. P. Landau, S. P. Lewis, and H.-B. Schuettler (Eds.) Springer Proceedings in Physics (2006), pages 215 – 240.
  191. A. Kara and T. S. Rahman, “Structure, Dynamics and Thermodynamics of a chiral surface: Cu(532),” J. Phys. Condens. Matter, 18, 8883 (2006).
  192. C. Ghosh, A. Kara and T. S. Rahman, “Lateral and Vertical Manipulation of Adatoms on Surfaces,” Journal of Nanoscience and Nanotechnology, 6, 1068 (2006).
  193. S. Durukanoğlu, O. Trushin, and T. S. Rahman, “The effect of step-step separation on diffusion processes,” Phys. Rev. B 73, 125426 (2006).
  194. A. Karim, A. Al-Rawi, A. Kara, O. Trushin, T. Ala Nissila and T. S. Rahman, “Diffusion of small two dimensional Cu clusters on Cu(111): applications of a self-learning kinetic Monte Carlo method,” Phys. Rev. B 73, 165411 (2006).
  195. F. Mehmood, A. Kara, K. P. Bohnen, and T. S. Rahman, “Energetics of CO on stepped and kinked Cu surfaces: a comparative theoretical study,” Phys. Rev. B74, 155439 (2006).
  196. F. Mehmood, A. Kara, and T. S. Rahman, “First principles study of the electronic and geometric structure of Cu(532),” Surface Science 600, 4501 (2006).
  197. H. Yildirim, A. Kara, and T. S. Rahman, E. D. Calisir, S. Erkoc, M. Selvi, and F. Erkoc, “Theoretical comparative study of the structure, dynamics and electronic properties of three allyl molecules: Allicin, methyl propyl disulfide (MPD) and allyl methyl sulfide (AMS),” Int. J. Appl. Chem. 1, 171 (2006)
  198. E. D. Calisir, S. Erkoc, H. Yildirim, A. Kara, and T. S. Rahman, M. Selvi, and F. Erkoc, “Theoretical comparative study of the structure, dynamics and electronic properties of two allyl molecules: S-allyl cysteine (SAC) and S-allyl mercaptocysteine (SAMC),” Int. J. Appl. Chem. 1, 47 (2006).
  199. M. Alcántara-Ortigoza, R. A. Klemm, and T. S. Rahman, “Comment on “Magnetization of two-dimensional square arrays of nanomagnets,” Phys. Rev B 74, 226401 (2006)’
  200. G. Srajer, L.H. Lewis, S.D. Bader, A.J. Epstein, C.S. Fadley, E.E. Fullerton, A. Hoffmann, J.B. Kortright, K. M. Krishnan, S.A. Majetich, T. S. Rahman, C.A. Ross, M.B. Salamon, I.K. Schuller, T.C. Schulthess, J.Z. Sun, “Advances in Nanomagnetism via X-ray Techniques,” Jour. Magnetism and Magnetic Materials 307, 1 (2006).
  201. B. White, M. Yin, A. Hall, D. Le, S. Stolbov, T. S. Rahman, N. Turro, and S. O’Brien, “Complete CO oxidation over Cu2O nanoparticles supported on silica gel,” Nano Letters 6, 2095 (2006).
  202. T. S. Rahman, A. Kara, A. Karim, and O. Trushin, “Cluster diffusion and coalescence on metal surfaces: applications of a Self-learning Kinetic Monte-Carlo method,” in Modeling of Morphological Evolution at Surfaces and Interfaces, edited by J. Evans, C. Orme, M. Asta, and Z. Zhang (Mater. Res. Soc. Symp. Proc. 859E, Warrendale, PA, 2005), JJ8.4.
  203. K.-Y. Kwon, K. L. Wong, G. Pawin, L. Bartels, S. Stolbov, and T. S. Rahman, “Unidirectional adsorbate motion on a high-symmetry surface: ‘Walking’ molecules can stay the course,” Phys. Rev. Lett., 95 166101 (2005); see also Physics News Update (AIP) No751 #2 (2005) .
  204. S. Stolbov and T. S. Rahman, First principles study of some factors controlling the rate of ammonia decomposition on Ni and Pd surfaces, J. Chem. Phys.123, 204716 (2005).
  205. S. Stolbov, S. Hong, A. Kara, and T. S. Rahman, Origin of the C induced p4g reconstruction of Ni(001), Phys. Rev. B 72,155423 (2005); also selected for the October 31, 2005 issue of Virtual Journal of Nanoscale Science & Technology (AIP, APS) http://www.vjnano.org/.
  206. O. Trushin, A. Karim, A. Kara , and T. S. Rahman, “Self-learning kinetic Monte Carlo method: Application to Cu(111),” Phys. Rev. B 72, 115401 (2005).
  207. S. Hong, T. S. Rahman, R. Heid and K. P. Bohnen, First principles calculations of the phonon dispersion curves of H on Pt(111),” Phys. Rav. B 71, 245409 (2005).
  208. A. Kara and T. S. Rahman, “Vibrational dynamics and thermodynamics of surfaces and nanostructures,” Surf. Sci. Rep. 56, 159 (2005).
  209. S. Hong, T. S. Rahman, R. Heid, and K. P. Bohnen, “Insights from calculated phonon dispersion curves for an overlayer of H on Pt(111),” Surf. Sci. 587, 41 (2005).
  210. E. Cox, M. Li, P.-W. Chung, C. Ghosh, T. S. Rahman, C.J. Jenks, J.W. Evans, and P.A. Thiel, “Temperature-Dependence of Island Growth Shapes in Submonolayer Deposition of Ag on Ag(111)”, Phys. Rev. B 71, 115414 (2005).
  211. S. Durukanoğlu, A. Kara and T. S. Rahman “The role of lattice vibrations in adatom diffusion at metal stepped surfaces,” Surf. Sci., 587, 128 (2005) (invited paper).
  212. M. A. Ortigoza, R. A. Klemm, and T. S. Rahman, “Effect of dipolar interactions on the magnetization of cubic single molecule magnets,” Phys. Rev. B 72, 174416 (2005).
  213. M.O. Jahma, M. Rusanen, A. Karim, I.T. Koponen, T. Ala-Nissila and T. S. Rahman, “Diffusion and submonolayer island growth during hyperthermal deposition on Cu(100) and Cu(111),” Surface Science 598, 246 (2005).
  214. S. Hong, T. S. Rahman, R. Heid and K. P. Bohnen, “First-principles calculations of the dispersion of surface phonons on unreconstructed and reconstructed Pt(110),” Phys. Rev. B 72, 205424 (2005).
  215. A. Kara, A. Al-Rawi, and T. S. Rahman, “Vibrational dynamics and excess entropy of multi-grain nanoparticles,” J. Comp. and Theo. Nanoscience 1, 216 (2004).
  216. A. Karim, M. Rusanen, I. T. Koponen, T. Ala-Nissila, and T. S. Rahman, “Fluctuation of Surface Steps in Thermal Equilibrium: a kinetic Monte Carlo study,” Surf. Sci. 554, L113 (2004).
  217. S. Hong, A. Kara, T. S. Rahman, R. Heid, and K. P. Bohnen, “Ab initio calculations of adsorbate induced Stress on Ni(100),” Phys. Rev. B 69, 195403 (2004).
  218. S. Stolbov, F. Mehmood, T. S. Rahman, I. Makkonen, P. Salo, and M. Alatalo, “Site selectivity in chemisorption of C on Pd(211),” Phys. Rev B 70, 155410 (2004).
  219. K. L. Wong, X. Lin, K.-Y. Kwon, G. Pawin, B. V. Rao, A. Liu and L. Bartels,
    S. Stolbov, and T. S. Rahman, “Halogen-Substituted Thiophenol Molecules on Cu(111),” Langmuir 20, 10928 (2004).
  220. A. Al-Rawi, A. Kara, and T. S. Rahman, “Theoretical study of the structure and vibrational dynamics of Cu3Au(511),J. Phys.: Condens. Matter 16, S2967, (2004).
  221. T. S. Rahman, A. Kara, and S. Durukanoğlu, “Structural relaxations, vibrational dynamics and thermodynamics of vicinal surfaces,”J. Phys.: Condens. Matter 15, S3197 (2004).
  222. T. S. Rahman, C. Ghosh, O. Trushin, A. Kara, and A. Karim, “Atomistic Studies of Thin Film Growth, Proc. SPIE Annual Meeting 2004, 5509, 1 (2004).
  223. F. Baumberger, Th. Herrman, A. Kara, S. Stolbov. N. Esser, T. S. Rahman, J. Osterwalder, W. Richter, and T. Greber, “Optical recognition of atomic steps on surfaces,” Phys. Rev. Lett. 90, 177402 (2003).
  224. I. Makkonen, P. Salo, M. Alatalo, and T. S. Rahman, “Ab initio studies of stepped Pd surfaces with and without S,” Phys. Rev. B, 67, 165415 (2003).
  225. R. Nunthel, T. Gleitsmann, P. Poulopoulos, A. Scherz, J. Linder, E. Kosubek, Ch. Litwinski, Z. Li, H. Wende, K. Baberschke, S. Stolbov, and T. S. Rahman, “Impact of surfactant-assisted epitaxial growth of Ni on Cu(001) on magnetic properties,” Surf. Sci. 531, 53 (2003).
  226. S. Durukanoğlu and T. S. Rahman, “Structure of Ag(410) and Cu(320),” Phys Rev. B 67, 205406 (2003).
  227. S. Durukanoğlu, A. Kara, and T. S. Rahman, “Excess and Local Thermodynamic Properties of Stepped Metal Surfaces,” Phys. Rev. B 67, 235405 (2003).
  228. I. Makkonen, P. Salo, M. Alatalo, and T. S. Rahman, “Characteristics of adsorption of S on Pd vicinal surfaces,” Surf. Sci. 532-535, 154 (2003).
  229. M. Tringides, Z. Chvoj, C. Ghosh, and T. S. Rahman, “Prefactors for interlayer diffusion: Ag/Ag(111),” J. Phys.: Condensed Matter 15, 5223 (2003).
  230. T. S. Rahman, A. Kara, and S. Durukanoğlu, “Structural relaxations, vibrational dynamics and thermodynamics of vicinal surfaces,” J. Phys. Condensed Matter 15, S3197 (2003).
  231. S. Stolbov and T. S. Rahman, “Role of Long Range Interaction in Oxygen Superstructure Formation on Cu(001) and Ni(001), Phys. Rev. Lett., 89, 116101 (2002).
  232. S. Stolbov and T. S. Rahman, “Relationship between electronic and geometric structures of the O/Cu(001) system,” J. Chem Phys, 117, 8523 (2002).
  233. M. Rusanen, I. T. Koponen, T. Ala-Nissila, C. Ghosh, and T. S. Rahman, “Morphology of ledge patterns during step flow growth of metal surfaces vicinal to fcc(001),” Phys. Rev. B 65 (Rapid Comm.), 041404 (2002).
  234. R. Heid, A. Kara, K. P. Bohnen, and T. S. Rahman,” Ab initio Calculations of Multilayer Relaxations of Stepped Cu Surfaces,” Phys. Rev. B. 65, 115405 (2002).
  235. T. S. Rahman, J. D. Spangler, and A. Al-Rawi, “Temperature Variation of Surface Phonon Linewidth: low Miller index surfaces of Ag and Cu,” Surf. Sci. 502-503, 429, 2002.
  236. S.V. Stolbov, A. Kara, and T. S. Rahman, “Electronic Structure of the c(2×2)O/Cu(001) System,” Phys. Rev. B. 66, 245405 (2002).
  237. A. Kara and T. S. Rahman, “Phonons of metallic vicinal surfaces,” Surf. Sci. 502-503, 449, 2002.
  238. C. Ghosh, A. Kara, and T. S. Rahman, “Theoretical aspects of vertical and lateral manipulation of atoms,” Surf. Sci. 502-503, 519, 2002.
  239. A. Al-Rawi and T. S. Rahman, “Comparative Study of Anharmonic Effects on Ag(111), Cu(111), and Ni(111),” Phys. Rev. B. 66, 165439 (2002).
  240. A. Al-Rawi, C. Ghosh, P. Staikov, A. Kara, and T. S. Rahman, “Validity of the Quasiharmonic Analysis for Surface Thermal Expansion of Ag(111),” Phys. Rev. Lett. 86, 2074 (2001).
  241. A. Karim, A. Kara, A. Al-Rawi and T. S. Rahman, “Diffusion Paths, Barriers and Prefactors: Ag clusters on Ag(111),” in Collective Diffusion on Surfaces:Correlation Effects and Adatom Interactions, edts M.C.Tringides and Z. Chvoj (Kluwer 2001).
  242. T. S. Rahman, “Simulations of Surface Phenomena,” in Methods in Materials Research, Ed. J. M. Sanchez, J. Wiley, NY (2001).
  243. P. Staikov and T. S. Rahman, “Multilayer Relaxations of Mg Surfaces,” Phys. Rev. B60, 15613 (1999).
  244. A. Al-Rawi, A. Kara and T. S. Rahman, “Anharmonic Effects on Ag(111): A Molecular Dynamics Study,” Surface Science 446, 17 (2000).
  245. A. Kara, P. Staikov, T. S. Rahman, J. Radnik, R. Biage and H.J. Ernst, “High Frequency Phonon Modes on Stepped and Kinked Cu Surface: Experiment and Theory,” Phys. Rev. B61, 5714 (2000).
  246. W. Fei, A. Kara, and T. S. Rahman, “Contributions of Vibrational Dynamics to the Local and Excess Thermodynamic Properties of Cu3Au Surfaces,” Phys. Rev. B61, 16105 (2000).
  247. U. Kürpick and T. S. Rahman, “Tip Induced Motion of Adatoms on Metal Surfaces,” Phys. Rev. Lett. 83, 2765 (1999).
  248. U. Kürpick and T. S. Rahman, “Monovacancy Diffusion on Ag(100), Cu(100), and Ni(100): Prefactor and Activation Barriers,” Phys. Rev. B59, 11014 (1999).
  249. U. Kürpick and T. S. Rahman, “The Role of Vibrational Entropy in Surface Diffusion: Adatoms and Vacancies of Ag(100), Cu(100), and Ni(100),” Surf. Science 427, 15 (1999).
  250. S. Durukanoğlu and T. S. Rahman, “Atomic Relaxations on Stepped Cu(410),” Surface Science 409, 395 (1998).
  251. U. Kürpick and T. S. Rahman, “Diffusion Process Relevant to Homoepitaxial Growth of Ag(100),” Phys. Rev. B57, 2482 (1998).
  252. U. Kürpick and T. S. Rahman, “Diffusion Processes and Pre-Exponential Factors in Homoepitaxial Growth on Ag(100),” in vol. 492, MRS Symposium Proceedings series, editors : S. R. Phillpot, P. D. Bristowe, D. G. Stroud and J. R. Smith, 1998.
  253. A. Kara and T. S. Rahman, “Vibrational Dynamics and Thermodynamics of Metallic Nanocrystallines,” Phys. Rev. Lett. 81, 1453 (1998).
  254. T. S. Rahman, Z. Tian and J. Black, “Surface Disordering, Roughening and Pre-melting on Ag(110),” Surf. Sci. 374, 9 (1997).
  255. U. Kürpick and T. S. Rahman, “The Influence of Lattice Vibrations on Surface Self Diffusion,” in Surface Diffusion: Atomistic and Collective Processes, NATO-ASI Series, ed. M.C. Tringides, Plenum, NY 1997, p. 589.
  256. S. Durukanoğlu, A. Kara and T. S. Rahman, “Vibrational Modes and Relative Stability of Stepped Surfaces of Copper,” in Surface Diffusion: Atomistic and Collective Processes, NATO-ASI Series, ed. M.C. Tringides, Plenum, NY, 1997, p. 599.
  257. A. Kara, S. Durukanoğlu, and T. S. Rahman, “Vibrational Dynamics and Thermodynamics of Ni(977),” J. Chem. Phys. 106, 2031 (1997).
  258. U. Kürpick, A. Kara and T. S. Rahman, “The Role of Lattice Vibrations in Adatom Diffusion,” Phys. Rev. Lett. 78, 1086 (1997).
  259. P. Staikov, A. Kara and T. S. Rahman, “First Principles Studies of the Thermodynamics Properties of Bulk Li,” J. Phys.: Condensed Matter 9, 2135 (1997).
  260. M. Stindtmann, M. Farle, T. S. Rahman, L. Benabid and K. Baberschke, “Growth and Morphology of Ni(111)/Re(0001) Ultra Thin Films: an In-Situ Study Using Scanning Tunneling Microscopy,” Surf. Sci. 381, 12 (1997).
  261. U. Kürpick, P. Kürpick and T. S. Rahman, “Atomic Processes in Vacancy Island Motion on Ag(111),” Surf. Sci. Lett. 383, L713 (1997).
  262. U. Kürpick and T. S. Rahman, “Vibrational Free Energy Contribution to Self-Diffusion on Ni(100), Cu(100) and Ag(100), Surf. Sci. 383, 137 (1997).
  263. A. Kara, P. Staikov, A. Al-Rawi and T. S. Rahman, “Thermal Expansion of Ag(111),” Phys. Rev. B55, R13440 (1997).
  264. S. Durukanoğlu, A. Kara and T. S. Rahman, “Local Vibrational and Structural Properties of Stepped Surfaces: Cu(331), Cu(211) and Cu(511),” Phys. Rev. B55, 13894 (1997).
  265. W. Bailey, T. S. Rahman, J.E. Davenport and M. Strongin, “Adsorption and Desorption of Hydrogen in the SSC Beamline,” J. Vac. Sci. and Technol, A15, 2998 (1997).
  266. T. S. Rahman, “Dynamics and Structure at Metal Surfaces–A Molecular Dynamics Study” (invited paper), Condensed Matter Theories, Vol. 9, Nova, NY 1994, p. 299.
  267. J.W. Davenport, N. Chetty, S. Narasimham, J. Pasciak, R. Peierls, T. S. Rahman and M.E. Weinert, “First Principles Pseudopotential Calculations on Al and Al Alloys,” Proc. Metallurgical Soc. Meeting, 1994.
  268. N. Chetty, M. Weinert, T. S. Rahman, J.E. Pasciak and J.W. Davenport, “Vacancies and Impurities in Aluminum and Magnesium Using Large Supercell Total Energy Calculations,” Phys. Rev. B52, 6313 (1995).
  269. A. Kara, S. Durukanoğlu and T. S. Rahman, “Local Thermodynamics at Metal Surfaces: Cu(711),” Phys. Rev. B53, 15489 (1996).
  270. Z. Tian and T. S. Rahman, “Energetics of Stepped Cu Surfaces,” Phys. Rev. B47, 9751 (1993).
  271. T. S. Rahman and J.E. Black, “Dynamics of an Ag Overlayer on Ni(100),” Phys. Rev. B48, 5530 (1993).
  272. T. S. Rahman and Z. Tian, “Anharmonic Effects at Metal Surfaces,” Jour. Elec. Spectros. Rel. Phenom. 64/65/ 651 (1993).
  273. T. S. Rahman, L. Yang and J. Black, “Nearly Incommensurate Ag Overlayer on Ni(100)–A Molecular Dynamics Study,” Surf. Sci. 278, 407 (1992).
  274. L. Yang and T. S. Rahman, “Lattice Dynamics and the Structure of p(2×1)O-Ni(110),” Surf. Sci. 241, 25 (1991).
  275. L. Yang and T. S. Rahman, “Enhanced Anharmonicity on Cu(110),” Phys. Rev. Lett. 67, 2327 (1991).
  276. L. Yang, T. S. Rahman, and M.S. Daw, “Surface Vibrations of Ag(100) and Cu(100): A Molecular-Dynamics Study,” Phys. Rev. B44, 13725 (1991).
  277. K. Yang and T. S. Rahman, “Rotational Cooling in Associative Desorption of H2,” Jour. Chem. Phys. 93, 6834 (1990).
  278. L. Yang, T. S. Rahman and D.L. Mills, “Mean Square Displacements of Surface Atoms-Overlayers on Ni(100),” Phys. Rev. B42, 2864 (1990).
  279. T. S. Rahman and O. L. Weaver, “Selection Rules for Electron Scattering from Surface with Glide Planes,” Surf. Sci. 209, 501 (1989).
  280. L. Yang and T. S. Rahman, “Surface Phonon Dispersion of Ag(110),” Surf. Sci. 215, 147 (1989).
  281. L. Yang, T. S. Rahman, G. Bracco and R. Tatarek, “Missing Row Reconstruc­tion of Ag(110) Induced by a p(2×1) Oxygen Overlayer,” Phys. Rev. B40, 12271 (1989).
  282. J. Harris, T. S. Rahman and K. Yang, “A Mechanism for Vibrational Excitation in Associative Desorption,” Surf. Sci. Lett. 198, L312 (1988).
  283. T. S. Rahman, “Nitrogen Overlayer on Reconstructed Ni(100)‑Lattice Dynamics and Surface Phonon Dispersion,” Phys. Rev. B38, 10387 (1988).
  284. J. Harris, S. Holloway, T. S. Rahman, and K. Yang, “On the Dynamics of the Associative Desorption of H2,” Jour. Chem. Physics, 89, 4427 (1988).
  285. T. S. Rahman, “Lattice Dynamics of the p4g‑c(2×2) Structures: an Application to Reconstructed Ni(100),” Phys. Rev. B35, 9494 (1987).
  286. M. Rocca, S. Lehwald, H. Ibach and T. S. Rahman, “Phonon Disper­sion of the (2×2) Phase of Carbon on the Reconstructed Ni(100),” Phys. Rev. B35, 9510 (1987).
  287. K. Kern, R. David, R. L. Palmer, G. Comsa, J. He, and T. S. Rahman, Phys. Rev. Lett. 58, 1050 (1987).
  288. R. Franchy, M. Wuttig, H. Ibach, T. S. Rahman, and J. He, “Surface Phonon Dispersion of Cu(100)‑p(2×2) Sulfur,” Surf. Sci. 187, 58 (1987).
  289. T. S. Rahman, M. Rocca, S. Lehwald and H. Ibach, “Adsorbate Induced Reconstruction of Ni(100),” in Vibrations at Surfaces IV edited by D. King and S. Holloway, Elsevier, Amsterdam (1986), p. 45.
  290. S. Lehwald, M. Rocca, H. Ibach, and T. S. Rahman, “Surface Phonon Dispersion of Ordered Overlayers,” in Vibrations at Surfaces IV edited by D. King and S. Holloway, Elsevier, Amsterdam (1986) p. 29.
  291. H. Ibach, J. E. Muller, and T. S. Rahman, “Phonon Spectroscopy and Surface Reconstruction,” Phil. Trans. Royal Society London A318, 163 (1986).
  292. K. Kern, R. David, R. L. Palmer, G. Comsa and T. S. Rahman, “Surface Phonon Dispersion of Platinum (111),” Phys. Rev. B33 (Rapid Communica­tions), 4334 (1986).
  293. M. Rocca, S. Lehwald, H. Ibach and T. S. Rahman, “EELS Study of the Dynamics of Clean Ni(100): Surface Phonons and Surface Resonances,” Surf. Sci. 171, 632 (1986).
  294. T. S. Rahman, Phys. Rev. Letter 56, 537 (1986).
  295. K. Kern, R. David, R. L. Palmer, G. Comsa and T. S. Rahman, “Adsorbate Induced Rayleigh Phonon gap of p(2×2)O/Pt(111),” Phys. Rev. Lett. 56, 2064 (1986).
  296. M. Rocca, H. Ibach, S. Lehwald and T. S. Rahman, “Surface Phonon Dispersion of Surface and Adsorbate Layers,” Topics in Current Physics 41, eds. W. Schommers and P. von Blackenhagen, Springer (1986), p. 245.
  297. K. Kern, R. David, R. L. Palmer, G. Comsa and T. S. Rahman, “Surface Phonon Dispersion of Clean and Oxygen Covered Pt(111),” Surf. Sci. 178, 537 (1986).
  298. Jin He and T. S. Rahman, “Surface Phonons of p(2×2) Structures: the Effect of Bond Stretching Interactions,” Phys. Rev. B34, 5017 (1986).
  299. S. Lehwald, M. Rocca, H. Ibach and T. S. Rahman, “Surface Phonon Dispersion of c(2×2) Sulfur on Ni(100),” Phys. Rev. B31, 3477 (1985).
  300. T. S. Rahman and H. Ibach, “Adsorbate Induced Soft Phonon Reconstruction of the Ni(100) Surface,” Phys. Rev. Lett. 54, 1933 (1985).
  301. T. S. Rahman, “Long Wavelength Bulk and Surface Spin Waves in Metallic Superlattices,” in Dynamical Phenomena at Surfaces and Interfaces edited by K. Rieder, R. F. Willis, and F. Nizzoli, Springer (1985), N.Y., p. 327.
  302. T. S. Rahman, “Surface Lattice Dynamics of Ordered Overlayers on Metals,” in Dynamical Phenomena at Surfaces and Interfaces edited by K. Rieder, R. F. Willis, and F. Nizzoli Springer (1985), N.Y., p. 120.
  303. T. S. Rahman and H. Ibach, “Lattice Dynamics of Adsorbate Induced Reconstruction of Ni(100),” in Proc. of the 2nd Interna­tional Conference on ‘Phonon Physics’ eds J. Kollar, N. Kroo, N. Menyhard, and T. Siklos, World Scientific Pub., Singapore (1985) p. 666.
  304. H. Ibach, W. Daum, S. Lehwald, M. Rocca, and T. S. Rahman, “Studies of Surface Phonons by Electron Energy Loss Spectroscopy,” in Proc. of the 2nd International Conference on ‘Phonon Physics’ eds. J. Kollar, N. Menyhard, and T. Siklos, World Scientific Publ., Singapore (1985) p. 607.
  305. T. S. Rahman, D. L. Mills, J. E. Black, J. M. Szeftel, S. Lehwald, and H. Ibach, “Surface Phonons and the c(2×2) Oxygen Overlayers on Ni(100); Theory and Experiment,” Phys. Rev. B30, 589 (1984).
  306. M. Rocca, S. Lehwald, H. Ibach, and T. S. Rahman, “The Rayleigh Phonon Dispersion on Clean Ni(100) in the ‑M Direction,” Surf. Science Lett. 138, L123 (1984).
  307. H. Ibach and T. S. Rahman, “Surface Phonon Dispersion,” in Chemistry and Physics of Solid Surfaces (edited by R. Vanselow and R. Howe, Springer‑Verlag, New York, 1984) p. 455.
  308. T. S. Rahman, D. L. Mills, and J. E. Black, “Sensitivity of Electron Energy Loss Spectra to Adsorption Site: An Ordered Overlayer on the Ni(111) Surface,” Phys. Rev. B27, 4059 (1983).
  309. J. E. Black, T. S. Rahman, and D. L. Mills, “Spectral Densities in Surface Lattice Dynamics at Large Wave Vector,” Phys. Rev. B27, 4072 (1983).
  310. R. E. Camley, T. S. Rahman, and D. L. Mills, “Magnetic Excitations in Layered Media: Spin Waves and the Light Scattering Spectrum,” Phys. Rev. B27, 261 (1983).
  311. S. Lehwald, J. M. Szeftel, H. Ibach, T. S. Rahman, and D. L. Mills “Surface Phonon Dispersion of Clean Ni(100) Measured by Inelastic Electron Scattering,” Phys. Rev. Lett. 50, 518 (1983).
  312. T. S. Rahman, B. Anton, N. R. Avery, and W. H. Weinberg, “Electron Energy Loss Spectroscopy of Ordered Oxygen Overlayers on Ru(001),” Phys. Rev. Lett. 51, 1979 (1983).
  313. J. M. Szeftel, S. Lehwald, H. Ibach, T. S. Rahman, J. E. Black, and D.L. Mills, “Dispersion of Adsorbate Vibrational Modes: The c(2×2) Oxygen Overlayer on the Ni(100) Surface,” Phys. Rev. Lett. 51, 268 (1983).
  314. T. S. Rahman, D.L. Mills, and J.E. Black, “Low Frequency Surface Reso­nance Modes in Electron Energy Loss Spectroscopy,” Proceedings of Third International Conference on Vibrations at Surfaces, Asilomar, September 1982, edited by C.R. Brundle and H. Morawitz (Elsevier, Amsterdam, 1983) p. 199.
  315. T. S. Rahman, J. E. Black, and D. L. Mills, “Electron Energy Loss Spectroscopy and Ordered Adsorbate Layers on the Ni(100) Surface,” Phys. Rev. B25, 883 (1982).
  316. T. S. Rahman and D. L. Mills, “Dipolar Surface Spin Waves in Ferromagnetic Films,” 27th Annual Conference on Magnetism and Magnetic Materials, Atlanta 1981, J. Appl. Phys. 53, 2084 (1982).
  317. J.E. Black, T. S. Rahman, and D.L. Mills, “Electron Energy Loss Spectros­copy of Adsorbed Atoms,” J. Vac. Sci. Technol. 20, 567 (1982).
  318. R. E. Camley, T. S. Rahman, and D. L. Mills, “Theory of Light Scattering from Spin Wave Excitations in Thin Ferromagnetic Films,” Phys. Rev. B23, (1981).
  319. G. I. Stegeman, A. A. Maradudin, and T. S. Rahman, “Refraction of a Surface Polariton by an Interface,” Phys. Rev. B23, 2576 (1981).
  320. T. S. Rahman, D. L. Mills, and R. C. Camley, “Theory of Light Scattering from Spin Wave Excitation in thin Ferromagnetic Films,” 26th Annual Conference on Magnetism and Magnetic Materials, Dallas 1980, J. Appl. Phys. 52, 2286 (1981).
  321. G. I. Stegeman, A. A. Maradudin, and T. S. Rahman, “Refraction of a Surface Polariton by an Interface,” Solid State Comm. 38, 477 (1981).
  322. T. S. Rahman, D. L. Mills, and P. S. Riseborough, “Electron‑Phonon Coupling in Inversion Layers in Polar Materials,” Phys. Rev. B23, 4081 (1981).
  323. T. S. Rahman, J. E. Black, and D. L. Mills, “Electron Energy Loss Spectroscopy and Oxygen Overlayers on the Ni(100) Surface,” Phys. Rev. Lett. 46, 1469 (1981).
  324. T. S. Rahman and A. A. Maradudin, “Effect of Surface Roughness on the Image Potential,” Phys. Rev. B21, 504 (1980).
  325. T. S. Rahman and D. L. Mills, “Electron‑Phonon Coupling in Image Potential Bound States,” Phys. Rev. B21, 1432 (1980).
  326. T. S. Rahman and A. A. Maradudin, “Surface Plasmon Dispersion Relation in the Presence of Surface Roughness,” Phys. Rev. B21, 2137 (1980).
  327. T. S. Rahman and D. L. Mills, “Spin‑wave Renormalization in Exchange and Dipolar Coupled Ferromagnets: Bulk Spin Waves and the Damon‑Eshbach Surface Spin Wave,” Phys. Rev. B20, 1173 (1979).
  328. T. S. Rahman, R. S. Knox, and V. M. Kenkre “Theory of Depolariza­tion of Fluorescence in Molecular Pairs,” Chem. Phys. 44, 197 (1979).
  329. T. S. Rahman, J. C. Parlebas, and D. L. Mills “The g‑Tensor of d‑Holes in Palladium,” J. Phys. F 8, 2511 (1978).
  330. T. S. Rahman, J. C. Parlebas, and D. L. Mills, “The Lande g‑Tensor for d‑Holes in Pd,” 15th International Conference on Low Tempera­ture Physics, Grenoble 1978, J.de Physique, C6, 768.
  331. V. M. Kenkre and T. S. Rahman, “Model Calculations in the Theory of Excitation Transfer,” Physics Letters 50A, 170 (1974).
  332. T. S. Rahman and R. S. Knox, “Theory of Singlet‑Triplet Exciton Fusion,” Phys. Stat. Sol. (b) 58, 715 (1973).