List of publications
2015
 M. Alcantara Ortigoza, M. Aminpour, and T.S. Rahman, "Revisiting the surface properties of Mg(0001) thin films and their effect on the adatom binding energy and selfdiffusion," Surf. Sci. 632, 1419 (2015)
 A. RamirezTorres, D. Le, and T.S. Rahman, "Effect of monolayer supports on the electronic structure of singlelayer MoS_{2}," IOP Conference Series: Materials Science and Engineering (2015)
To appear
 A. Kabir, V. Turkowski, and T.S. Rahman, "A DFT+ Nonhomogeneous DMFT approach for Finite Systems," J. Phys.: Condens. Matter (2015)
To appear, preprint arXiv:1311.3147
 J. Katoch, D. Le, S. Singh, R. Rao, T.S. Rahman, and M. Ishigami, "Strength of the dominant scatterer in graphene on silicon oxide,"
Submitted (12/2014)
 D.T. Restrepo, K.E. Giesler, R.A. Penabe, M. Aminpour, D. Le, T.S. Rahman, and R.G. Blair, "Heterogeneous MetalFree Hydrogenation Over Defect Hexagonal Boron Nitride,"
Submitted (12/2014)
 N. Nayyar, V. Turkowski, and T.S. Rahman, "Tuning plasmon excitations in transition metal doped arrays of nobel metal nanochains," Preprint, arXiv:1409.3472 (2015)
Submitted (1/2015)
 V. Turkowski and T.S. Rahman, "Nonadiabatic exchangecorrelation kernel for strongly correlated materials," Preprint arXiv:1409.7683
submitted (1/2015)
 S. Hong and T.S. Rahman, "Geometric and electronic structure and magnetic properties of FeAu nanoalloys: insights from ab initio calculations,"
submitted to Phys. Chem. Chem. Phys. (1/2015)
 M. Alcantara Ortigoza, R. Heid, K.P. Bohnen, and T.S. Rahman, "A closer look at how symmetry constraints and the spinorbit coupling shape the electronic structure of Bi(111),"
Submitted to Phys. Rev. B (1/2015)
 N. Nayyar, D. Le, V. Turkowski, and T.S. Rahman, "Electronphonon interaction, excitations and ultrafast photoemission from doped monolayer MoS_{2}," Preprint arXiv:1501.07908 (2015)
 A. Kabir, J. Hu, V. Turkowski, R. Wu, and T.S. Rahman, "Magnetic anisotropy of FePt nanoparticles," Preprint arXiv:1409.4318
2014
 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 MoS_{2}(0001)," Appl. Phys. Lett. 105, 241602 (2014)
 L. Kong, A. Enders, T.S. Rahman, and P.A. Dowben, "Molecular adsorption on graphene," J. Phys.: Condens. Matter 26, 443001 (2014)
 T. Komesu, D. Le, Q. Mac, E.F. Schwier, Y. Kojima, M. Zheng, H. Iwasawa, K. Shimada, M. Taniguchi, L. Bartels, T.S. Rahman, and P.A. Dowben, "Symmetry Resolved SurfaceDerived Electronic Structure of MoS_{2}(0001)," J. Phys.: Condens. Matter 26, 455501 (2014)
 M. Alcantara Ortigoza, I.Y. Sklyadneva, R. Heid, E.V. Chulkov, T.S. Rahman, K.P. Bohnen, and P.M. Echenique, "Ab initio lattice dynamics and electronphonon coupling of Bi(111)," Phys. Rev. B 90, 195438 (2014)
 A. RamirezTorres, V. Turkowski, and T.S. Rahman, "Timedependent densitymatrix functional theory for trion excitations: Application to monolayer MoS_{2} and other transitionmetal dichalcogenides," Phys. Rev. B 90, 085419 (2014)
 M. Alcantara Ortigoza, R. Heid, K.P. Bohnen, and T.S. Rahman, "Anomalously Soft and Stiff Modes of TransitionMetal Nanoparticles," J. Phys. Chem. C 118, 10335 (2014)
 E.A. Lewis, D. Le, A.D. Jewell, C.J. Murphy, T.S. Rahman, and E.C.H. Sykes, "Segregation of FischerTropsch reactants on cobalt nanoparticle surfaces," Chem. Commun. 50, 6537 (2014)
 S.I. Shah, S. Hong, and T.S. Rahman, "Combined Density Functional Theory and Kinetic Monte Carlo Study of Selective Oxidation of NH3 on Rutile RuO_{2}(110) at Ambient Pressures," J. Phys. Chem. C 118, 52265238 (2014)
 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)
 F. Behafarid, J. Matos, S. Hong, L. Zhang, T.S. Rahman, and B. Roldan Cuenya, "Structural and electronic properties of micellar Au nanoparticles: size and ligand effects," ACS Nano 8, 6671 (2014)
 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, "PostGrowth Tuning of the Bandgap of SingleLayer Molybdenum Disulfide Films by Sulfur/Selenium Exchange," ACS Nano 8, 4672 (2014)
 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, "2Dimensional Transition Metal Dichalcogenides with Tunable Direct Band Gaps: MoSi_{2(1x)}Se_{2x} Monolayers," Adv. Mater. 26, 1399 (2014)
 D. Le, T.B. Rawal, and T.S. Rahman, "SingleLayer MoS_{2} with Sulfur Vacancies: Structure and Catalytic Application," J. Phys. Chem. C 118, 5346 (2014)
 V. Turkowski and T.S. Rahman, "Nonadiabatic timedependent spindensity functional theory for strongly correlated systems," J. Phys.: Condens. Matter 26, 022201 (2014)
2013
 S.A. Tenney, S.I. Shah, H. Yan, B.A. Cagg, M.S. Levine, T.S. Rahman, and D.A. Chen, "Methanol Reaction on PtAu Clusters on TiO_{2}(110): MethoxyInduced Diffusion of Pt," J. Phys. Chem. C 117, 26998 (2013)
 G. Nandipati, A. Kara, S. I. Shah, and T. S. Rahman, "Kinetically driven shape changes in early stages of twodimensional island coarsening: Ag/Ag(111)," Phys. Rev. B 88, 115402 (2013)
 S. I. Shah, G. Nandipati, A. Kara, and T. S. Rahman, "Selfdiffusion of small Ni clusters on the Ni(111) surface: A selflearning kinetic Monte Carlo study," Phys. Rev. B 88, 035414 (2013)
 D. Le and T. S. Rahman, "Joined edges in MoS_{2}: metallic and halfmetallic wires," J. Phys.: Condens. Matter 25, 312201 (2013)
 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 beaminduced desulfurization of monolayer
molybdenum disulfide," J. Phys.: Condens. Matter 24, 252201 (2013)
 S. Hong, D. Le, and T.S. Rahman, "Deactivation of Cu_{2}O(100) by CO Poisoning," Top. Catal. (2013)
In press
 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)
 S. Hong and TS. Rahman, "Rationale for the Higher Reactivity of Interfacial Sites in Methanol Decomposition on Au_{13}/TiO_{2}(110)," J. Am. Chem. Soc. 135, 7629 (2013)
 D. Le, D. Sun, W. Lu, M. Aminpour, C. Wang, Q. Ma, T. S. Rahman, L. Bartels, "Growth of aligned Mo_{6}S_{6} nanowires on Cu(111)," Surf. Sci. 611, 1 (2013)
2012
 F. Behafarid, L. K. Ono, S. Mostafa, J. R. Croy, G. Shafai, S. Hong, T. S. Rahman, S. R. Bare, and B. R. Cuenya, "Electronic properties and charge transfer phenomena in Pt nanoparticles on gammaAl2O3: size, shape, support, and adsorbate effects," PCCP 14, 11766 (2012).
 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).
 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 ClosePacked Cobalt Nanoparticle Surfaces," J. Phys. Chem. C 116, 2586825873 (2012).
 N. Nayyar, V. Turkowski, and T. S. Rahman, "Optical Generation of Collective Plasmon Modes in Small Gold Chains Induced by Doping TransitionMetal Impurities," Phys. Rev. Lett. 109, 157404 (2012).
 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 MoS(x) Structure with High Affinity for Adsorbate Interaction," Angew. Chem. Int. Ed. 51, 10284 (2012)
 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)
 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, "Linkerinduced anomalous emission of organic moleculeconjugated metal oxide nanoparticles," ACS Nano 6, 4854 (2012)
 G. Nandipati, A. Kara, S. I. Shah, T. S. Rahman, "Offlattice pattern recognition scheme for kinetic Monte Carlo simulations," J. Comp. Phys. 231, 3548 (2012)
 H. Yildirim, A. Kara, and T. S. Rahman, "Tailoring the Electronic Structure by Alloying: the AgnCu34n Nanoparticle Family," J. Phys. Chem. C 116, 281 (2012)
 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)
 D. Le, D. Sun, W. Lu, L. Bartels, and T. S. Rahman, "Single layer MoS2 on the Cu(111) surfaces: Firstprinciples electronic structure calculations," Phys. Rev. B 85, 075429 (2012)
 V. Turkowski, A. Kabir, N. Nayyar, and T. S. Rahman, "Dynamical MeanField Theory for Molecules and Nanostructures," J. Chem. Phys. 136, 114108 (2012)
 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, "Addressing the Quantum Magnetism of Individual Manganese12Acetate Molecular Magnets Anchored at Surfaces," NanoLett. 12, 518 (2012)
2011
 S. Hong, G. Shafai, M. Bertino, and T. S. Rahman, "Toward an Understanding of Ligand Selectivity in Nanocluster Synthesis" J. Phy. Chem. C 115, 14478 (2011).
 O.S. Trushin, M. Aminpour, T.S. Rahman, "Effect of misfit dislocation on surface diffusion," Phys. Rev. B 84, 035455 (2011).
 M. AlcántaraOrtigoza, T. S. Rahman, R. Heid, and K. P. Bohnen, "Nature of the binding of a c(2x2)CO overlayer on Ag(001) and surface mediated intermolecular coupling,"J. Phys. Chem. A 115, 7291 (2011).
 T. S. Rahman, "Vibrations at Surfaces," J. Phys.: Condens. Matter 23 (2011) 480301.
 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).
 A. Karim, A. Kara, O. Trushin, and T. S. Rahman, "The crossover from collective motion to periphery diffusion for 2D adatomislands on Cu(111)," J. Phys. Condens. Matt. (Fast Track ) 23, 462201 (2011) (also selected for inclusion in IOP Select http://Select.iop.org).
 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 "COinduced Diffusion of Ni Atoms to the Surface of NiAu Clusters on TiO2(110)," J. Phys. Chem, C 115, 11112 (2011).
 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).
 R. I. Gonzalez, G. Garcia, R. Ramirez, M. Kiwi, J. A. Valdivia, T. S. Rahman, "Irongold nanoclusters: properties and characteristics from molecular dynamics simulations," Phys. Rev. B 83, 155425 (2011).
 D. Kim, D. Sun, W. Lu, Z. Cheng, Y. Zhu, D. Le, T. S. Rahman, and L. Bartels "Toward the Growth of an Aligned SingleLayer MoS2 Film," Langmuir 27, 11650 (2011).
 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).
2010
 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).
 M. AlcántaraOrtigoza, T. S. Rahman, R. Heid, and K. P. Bohnen, "Ab initio calculations of the dispersion of surface phonons of a c(2x2) CO overlayer on Ag(001), J. Phys. Condens. Matter 22 395001 (2010).
 V. Turkowski, C.A. Ullrich, T.S. Rahman, and M.N. Leuenberger, "Timedependent densitymatrix functional theory for biexcitonic phenomena," Phys. Rev. B 82, 205208 (2010).
 V. Turkowski, A. Kabir, N. Nayyar, and T.S. Rahman, "DFT+DMFT approach for Nanosystems," J. Phys. Condens. Matt (Fast Track) 22, 462202 (2010).
 D. Sun, DH. 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).
 S. Sikandar Hayat, M. AlcántaraOrtigoza 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).
 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).
 E.Z. Ciftlikli, L.V. Goncharova, B.J. Hinch, M. Alcántra Ortigoza, S. Hong, and T.S. Rahman, "Vibrational Dynamics of a c(2x2) phase Induced by nitrogen adsorption on Cu(001)," Phys. Rev. B 81, 115465 (2010).
