List of Puplications
76.  An Explicit-Implicit Hybrid Solvent Model for Grand Canonical Simulations of the Electrochemical Environment
D. Le, ChemRvix (2023) On-going development
75.  Thickness dependence of superconductivity in FeSe films
J. Shi, D. Le, V. Turkowski, N. U. Din, T. Jiang, Q. Gu and T. S. Rahman, The European Physical Journal Plus 138, 505 (2023)
74.  Evidence of symmetry breaking in a Gd2 di-nuclear molecular polymer
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, Physical Chemistry Chemical Physics 25, 6416-6423 (2023)
73.  Electronic structure of cobalt valence tautomeric molecules in different environments
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, Nanoscale 15, 2044-2053 (2023)
72.  Computational screening of chemically active metal center in coordinated dipyridyl tetrazine network
N. U. Din, D. Le and T. S. Rahman, Journal of Physics: Condensed Matter 35, (2023)
71.  On the role of metal cations in CO2 electrocatalytic reduction
D. Le and T. S. Rahman, Nature Catalysis 5, 977-978 (2022)
70.  Fine-tuned local coordination environment of Pt single atoms on ceria controls catalytic reactivity
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, Nature Communications 13, 7070 (2022)
69.  Ligand-coordination effects on the selective hydrogenation of acetylene in single-site Pd-ligand supported catalysts
E. Wasim, N. U. Din, D. Le, X. Zhou, G. E. Sterbinsky, M. S. Pape, T. S. Rahman and S. L. Tait, Journal of Catalysis 413, 81-92 (2022)
68.  Electron-phonon interaction and ultrafast photoemission from doped monolayer MoS2
N. Nayyar, D. Le, V. Turkowski and T. S. Rahman, Phys Chem Chem Phys 24, 25298-25306 (2022)
67.  Thickness-dependent spin bistable transitions in single-crystalline molecular 2D material
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, npj 2D Materials and Applications 6, 59 (2022)
66.  Influence of the Moire Pattern of Ag(111)-Supported Graphitic ZnO on Water Distribution
T. C. Hung, D. Le, T. S. Rahman and K. Morgenstern, Journal of Physical Chemistry C 126, 12500-12506 (2022)
65.  Scanning tunneling microscopy and spectroscopy of NiTe2
B. T. Blue, S. D. Lough, D. Le, J. E. Thompson, T. S. Rahman, R. Sankar and M. Ishigami, Surface Science 722, 122099 (2022)
64.  Anisotropic Properties of Quasi-1D In4Se3: Mechanical Exfoliation, Electronic Transport, and Polarization-Dependent Photoresponse
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, Advanced Functional Materials 31, 2106459 (2021)
63.  Fermi surfaces of the topological semimetal CaSn3 probed through de Haas van Alphen oscillations
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, Journal of Physics: Condensed Matter 33, 17LT01 (2021)
62.  Toward alcohol synthesis from CO hydrogenation on Cu(111)-supported MoS2 - predictions from DFT+KMC
T. B. Rawal, D. Le, Z. Hooshmand and T. S. Rahman, The Journal of Chemical Physics 154, 174701 (2021)
61.  Tailoring the redox capabilities of organic ligands for metal-ligand coordination with vanadium single-sites
T. W. Morris, D. L. Wisman, N. U. Din, D. Le, T. S. Rahman and S. L. Tait, Surface Science 712, 121888 (2021)
60.  Growth of Graphene Nanoflakes/h-BN Heterostructures
K. Kuster, Z. Hooshmand, D. P. Rosenblatt, S. Koslowski, D. Le, U. Starke, T. S. Rahman, K. Kern and U. Schlickum, Advanced Materials Interfaces 8, 2100766 (2021)
59.  Syngas molecules as probes for defects in 2D hexagonal boron nitride: their adsorption and vibrations
T. Jiang, D. Le, T. B. Rawal and T. S. Rahman, Physical Chemistry Chemical Physics 23, 7988-8001 (2021)
58.  Asymmetric Design of Spin-Crossover Complexes to Increase the Volatility for Surface Deposition
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, Journal of the American Chemical Society 143, 14563-14572 (2021)
57.  Mechanically Enhanced Catalytic Reduction of Carbon Dioxide over Defect Hexagonal Boron Nitride
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, ACS Sustainable Chemistry & Engineering 9, 2447-2455 (2021)
56.  Modeling carrier mobility in graphene as a sensitive probe of molecular magnets
A. Brooks, T. Jiang, S. L. Liu, D. Le, T. S. Rahman, H. P. Cheng and X. G. Zhang, Physical Review B 103, 245423 (2021)
55.  Methanol carbonylation to acetaldehyde on Au particles supported by single-layer MoS2 grown on silica
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, J Phys Condens Matter 34, (2021)
54.  Characteristics of Single-Molecule Magnet Dimers ([Mn3]2) on Graphene and h-BN
R. S. Berkley, Z. Hooshmand, T. Jiang, D. Le, A. F. Hebard and T. S. Rahman, The Journal of Physical Chemistry C 124, 28186-28200 (2020)
53.  MoS2-supported Au31 for CO hydrogenation: A first-principle study
T. Jiang, D. Le and T. S. Rahman, Journal of Vacuum Science & Technology A 38, 032201 (2020)
52.  CO Oxidation Mechanisms on CoOx-Pt Thin Films
H. Kersell, Z. Hooshmand, G. Yan, D. Le, H. Nguyen, B. Eren, C. H. Wu, I. Waluyo, A. Hunt, S. Nemsak, G. Somorjai, T. S. Rahman, P. Sautet and M. Salmeron, Journal of the American Chemical Society 142, 8312-8322 (2020)
51.  Catalytic C2H2 synthesis via low temperature CO hydrogenation on defect-rich 2D-MoS2 and 2D-MoS2 decorated with Mo clusters
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, The Journal of Chemical Physics 152, 074706 (2020)
50.  Metallicity of 2H-MoS2 induced by Au hybridization
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, 2D Materials 7, 025021 (2020)
49.  Oxidation states of binary oxides from data analytics of the electronic structure
S. Posysaev, O. Miroshnichenko, M. Alatalo, D. Le and T. S. Rahman, Computational Materials Science 161, 403-414 (2019)
48.  Analysis of the fluorescence of mechanically processed defect-laden hexagonal boron nitride and the role of oxygen in catalyst deactivation
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, Advances in Applied Ceramics 118, 153-158 (2019)
47.  Multi-electron Reduction Capacity and Multiple Binding Pockets in Metal-Organic Redox Assembly at Surfaces
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, Chemistry — A European Journal 25, 5565-5573 (2019)
46.  Self-Catalyzed, Low-Temperature Atomic Layer Deposition of Ruthenium Metal Using Zero-Valent Ru(DMBD)(CO)3 and Water
Z. Gao, D. Le, A. Khaniya, C. L. Dezelah, J. Woodruff, R. K. Kanjolia, W. E. Kaden, T. S. Rahman and P. Banerjee, Chemistry of Materials 31, 1304-1317 (2019)
45.  MoS2 Nanoclusters Grown on TiO2: Evidence for New Adsorption Sites at Edges and Sulfur Vacancies
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, The Journal of Physical Chemistry C 123, 7185-7201 (2019)
44.  A Single Layer of MoS2 Activates Gold for Room Temperature CO Oxidation on an Inert Silica Substrate
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, Journal of Physical Chemistry C 123, 6592-6598 (2019)
43.  Redox Isomeric Surface Structures Are Preferred over Odd-Electron Pt1+
C. D. Tempas, D. Skomski, B. J. Cook, D. Le, K. A. Smith, T. S. Rahman, K. G. Caulton, S. L. Tait, Chemistry — A European Journal 24, 15852-15858 (2018)
42.  High Catalytic Activity of Pd1/ZnO(10-10) toward Methanol Partial Oxidation: A DFT+KMC Study
T. B. Rawal, S. R. Acharya, S. Hong, D. Le, Y. Tang, F. Tao and T. S. Rahman, ACS Catalysis 8 5553-5569 (2018)
41.  Methoxy Formation Induced Defects on MoS2
P. Evans, H. K. Jeong, Z. Hooshmand, D. Le, T. B. Rawal, S. Naghibi Alvillar, L. Bartels, T. S. Rahman and P. A. Dowben, The Journal of Physical Chemistry C 122, 10042-10049 (2018)
40.  Redox-active ligand controlled selectivity of vanadium oxidation on Au(100)
C. D. Tempas, T. W. Morris, D. L. Wisman, D. Le, N. U. Din, C. G. Williams, M. Wang, A. V. Polezhaev, T. S. Rahman, K. G. Caulton and S. L. Tait, Chemical Science 9, 1674-1685 (2018)
39.  Gold Dispersion and Activation on the Basal Plane of Single-Layer MoS2
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, The Journal of Physical Chemistry C 122, 267-273 (2018)
38.  MoS2-supported gold nanoparticle for CO hydrogenation
T. B. Rawal, D. Le and T. S. Rahman, Journal of Physics: Condensed Matter 29, 415201 (2017)
37.  Effect of Single-Layer MoS2 on the Geometry, Electronic Structure, and Reactivity of Transition Metal Nanoparticles
T. B. Rawal, D. Le and T. S. Rahman, The Journal of Physical Chemistry C 121, 7282-7293 (2017)
36.  Two-Dimensional Folding of Polypeptides into Molecular Nanostructures at Surfaces
S. Rauschenbach, G. Rinke, R. Gutzler, S. Abb, A. Albarghash, D. Le, T. S. Rahman, M. Durr, L. Harnau and K. Kern, ACS Nano 11, 2420-2427 (2017)
35.  Structural Stability of N-Alkyl-Functionalized Titanium Metal-Organic Frameworks in Aqueous and Humid Environments
M. W. Logan, J. D. Adamson, D. Le and F. J. Uribe-Romo, ACS Appl Mater Interfaces 9, 44529-44533 (2017)
34.  Pt-dipyridyl tetrazine metal-organic network on the Au(100) surface: insights from first principles calculations
D. Le and T. S. Rahman, Faraday Discuss 204, 83-95 (2017)
33.  Adsorbate doping of MoS2 and WSe2: the Influence of Na and Co
T. Komesu, I. Tanabe, D. Le, E. Schwier, Y. Kojima, M. Zheng, K. Taguchi, M. Koji, T. Okuda, H. Iwasawa, K. Shimada, T. S. Rahman and P. Dowben, Journal of Physics: Condensed Matter 29, 285501 (2017)
32.  CO adsorption on Pd(111) at 0.5ML: A first principles study
Z. Hooshmand, D. Le and T. S. Rahman, Surface Science 655, 7-11 (2017)
31.  The symmetry-resolved electronic structure of 2H-WSe2(0001)
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, Journal of Physics: Condensed Matter 28, 345503 (2016)
30.  Band structure characterization of WS2 grown by chemical vapor deposition
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, Applied Physics Letters 108, 252103 (2016)
29.  Disorder effect on the anisotropic resistivity of phosphorene determined by a tight-binding model
C. J. Paez, K. DeLello, D. Le, A. L. C. Pereira and E. R. Mucciolo, Physical Review B 94, 165419 (2016)
28.  Heterogeneous Metal-Free Hydrogenation over Defect-Laden Hexagonal Boron Nitride
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, ACS Omega 1, 1343-1354 (2016)
27.  Scattering strength of the scatterer inducing variability in graphene on silicon oxide
J. Katoch, D. Le, S. Singh, R. Rao, T. S. Rahman and M. Ishigami, Journal of Physics-Condensed Matter 28, 115301 (2016)
26.  pH-Induced Surface Modification of Atomically Precise Silver Nanoclusters: An Approach for Tunable Optical and Electronic Properties
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, Inorganic Chemistry 55, 11522-11528 (2016)
25.  A tight-binding model for MoS2 monolayers
E. Ridolfi, D. Le, T. S. Rahman, E. R. Mucciolo and C. H. Lewenkopf, Journal of Physics: Condensed Matter 27, 365501 (2015)
24.  Effect of monolayer supports on the electronic structure of single-layer MoS2
A. Ramirez-Torres, D. Le and T. S. Rahman, IOP Conference Series: Materials Science and Engineering 76, 012011 (2015)
23.  Spin-Orbit Coupling in the Band Structure of Monolayer WSe2
D. Le, A. Barinov, E. Preciado, M. Isarraraz, I. Tanabe, T. Komesu, C. Troha, L. Bartels, T. S. Rahman and P. A. Dowben, Journal of Physics: Condensed Matter 27, 182201 (2015)
22.  2-Dimensional Transition Metal Dichalcogenides with Tunable Direct Band Gaps: MoS2(1-x)Se2x Monolayers
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, Advanced Materials 26, 1399-404 (2014)
21.  Post-Growth Tuning of the Bandgap of Single-Layer Molybdenum Disulfide Films by Sulfur/Selenium Exchange
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, ACS Nano 8, 4672-7 (2014)
20.  Segregation of Fischer-Tropsch reactants on cobalt nanoparticle surfaces
E. A. Lewis, D. Le, A. D. Jewell, C. J. Murphy, T. S. Rahman and E. C. H. Sykes, Chemical Communications 50, 6537-9 (2014)
19.  Single-Layer MoS2 with Sulfur Vacancies: Structure and Catalytic Application
D. Le, T. B. Rawal and T. S. Rahman, The Journal of Physical Chemistry C 118, 5346-5351 (2014)
18.  Occupied and unoccupied electronic structure of Na doped MoS2(0001)
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, Applied Physics Letters 105, 241602 (2014)
17.  Symmetry Resolved Surface-Derived Electronic Structure of MoS2(0001)
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, Journal of Physics: Condensed Matter 26, 455501 (2014)
16.  Controlled Argon Beam-Induced Desulfurization of Monolayer Molybdenum Disulfide
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, Journal of Physics: Condensed Matter 25, 252201 (2013)
15.  Visualization of Compression and Spillover in a Coadsorbed System: Syngas on Cobalt Nanoparticles
E. A. Lewis, D. Le, A. D. Jewell, C. J. Murphy, T. S. Rahman and E. C. H. Sykes, ACS Nano 7, 4384-4392 (2013)
14.  Growth of aligned Mo6S6 nanowires on Cu(111)
D. Le, D. Sun, W. Lu, M. Aminpour, C. Wang, Q. Ma, T. S. Rahman and L. Bartels, Surface Science 611, 1-4 (2013)
13.  Joined edges in MoS2: metallic and half-metallic wires
D. Le and T. S. Rahman, Journal of Physics: Condensed Matter 25, 312201 (2013)
12.  Deactivation of Cu2O(100) by CO Poisoning
S. Hong, D. Le and T. Rahman, Topics in Catalysis 56, 1082-1087 (2013)
11.  Linker-induced anomalous emission of organic-molecule conjugated metal-oxide nanoparticles
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, ACS Nano 6, 4854-4863 (2012)
10.  An MoSx Structure with High Affinity for Adsorbate Interaction
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, Angewandte Chemie International Edition 51, 10284-10288 (2012)
9.  Dissociative Hydrogen Adsorption on Close-Packed Cobalt Nanoparticle Surfaces
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, Journal of Physical Chemistry C 116, 25868-25873 (2012)
8.  Single layer MoS2 on the Cu(111) surface: First-principles electronic structure calculations
D. Le, D. Z. Sun, W. H. Lu, L. Bartels and T. S. Rahman, Physical Review B 85, 075429 (2012)
7.  Physisorption of nucleobases on graphene: a comparative van der Waals study
D. Le, A. Kara, E. Schroder, P. Hyldgaard and T. S. Rahman, Journal of Physics: Condensed Matter 24, 424210 (2012)
6.  The role of van der Waals interaction in the tilted binding of amine molecules to the Au(111) surface
D. Le, M. Aminpour, A. Kiejna and T. S. Rahman, Journal of physics: Condensed matter 24, 222001 (2012)
5.  The Quantum Magnetism of Individual Manganese-12-Acetate Molecular Magnets Anchored at Surfaces
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, Nano Letters 12, 518-521 (2012)
4.  Toward the growth of an aligned single-layer MoS2 film
D. Kim, D. Sun, W. Lu, Z. Cheng, Y. Zhu, D. Le, T. S. Rahman and L. Bartels, Langmuir 27, 11650-11653 (2011)
3.  Effective elastic properties of a van der Waals molecular monolayer at a metal surface
D. Sun, D.-H. Kim, D. Le, O. Borck, K. Berland, K. Kim, W. Lu, Y. Zhu, M. Luo, J. Wyrick, Z. Cheng, T. Einstein, T. Rahman, P. Hyldgaard and L. Bartels, Physical Review B 82, 201410 (2010)
2.  Reactivity of the Cu2O(100) surface: Insights from first principles calculations
D. Le, S. Stolbov and T. S. Rahman, Surface Science 603, 1637-1645 (2009)
1.  Complete CO oxidation over Cu2O nanoparticles supported on silica gel
B. White, M. Yin, A. Hall, D. Le, S. Stolbov, T. Rahman, N. Turro and S. O'Brien, Nano Letters 6, 2095-8 (2006)
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