| Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy N Briggs, B Bersch, Y Wang, J Jiang, RJ Koch, N Nayir, K Wang, ... Nature materials 19 (6), 637-643, 2020 | 144 | 2020 |
| Multi-scale modeling of gas-phase reactions in metal-organic chemical vapor deposition growth of WSe2 Y Xuan, A Jain, S Zafar, R Lotfi, N Nayir, Y Wang, TH Choudhury, S Wright, ... Journal of Crystal Growth 527, 125247, 2019 | 78 | 2019 |
| INDEEDopt: a deep learning-based ReaxFF parameterization framework MY Sengul, Y Song, N Nayir, Y Gao, Y Hung, T Dasgupta, ACT van Duin npj Computational Materials 7 (1), 68, 2021 | 34* | 2021 |
| Illuminating Invisible Grain Boundaries in Coalesced Single-Orientation WS2 Monolayer Films D Reifsnyder Hickey, N Nayir, M Chubarov, TH Choudhury, S Bachu, ... Nano letters 21 (15), 6487-6495, 2021 | 32 | 2021 |
| Recent advances in 2D material theory, synthesis, properties, and applications YC Lin, R Torsi, R Younas, CL Hinkle, AF Rigosi, HM Hill, K Zhang, ... ACS nano 17 (11), 9694-9747, 2023 | 27 | 2023 |
| Development of the ReaxFF reactive force field for inherent point defects in the Si/silica system N Nayir, ACT Van Duin, S Erkoc The Journal of Physical Chemistry A 123 (19), 4303-4313, 2019 | 26 | 2019 |
| Modeling for Structural Engineering and Synthesis of Two-Dimensional WSe2 Using a Newly Developed ReaxFF Reactive Force Field N Nayir, Y Wang, S Shabnam, DR Hickey, L Miao, X Zhang, S Bachu, ... The Journal of Physical Chemistry C 124 (51), 28285-28297, 2020 | 23 | 2020 |
| Development and applications of ReaxFF reactive force fields for group-III gas-phase precursors and surface reactions with graphene in metal–organic chemical vapor deposition … S Rajabpour, Q Mao, N Nayir, JA Robinson, ACT Van Duin The Journal of Physical Chemistry C 125 (19), 10747-10758, 2021 | 14 | 2021 |
| Step engineering for nucleation and domain orientation control in WSe2 epitaxy on c-plane sapphire H Zhu, N Nayir, TH Choudhury, A Bansal, B Huet, K Zhang, AA Puretzky, ... Nature nanotechnology 18 (11), 1295-1302, 2023 | 13 | 2023 |
| Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and Its Application to GeO2/Ge Interfaces N Nayir, ACT Van Duin, S Erkoc The Journal of Physical Chemistry C 123 (2), 1208-1218, 2018 | 13 | 2018 |
| Atomic-scale probing of defect-assisted Ga intercalation through graphene using ReaxFF molecular dynamics simulations N Nayir, MY Sengul, AL Costine, P Reinke, S Rajabpour, A Bansal, ... Carbon 190, 276-290, 2022 | 12 | 2022 |
| Theoretical modeling of edge-controlled growth kinetics and structural engineering of 2D-MoSe2 N Nayir, Y Wang, Y Ji, TH Choudhury, JM Redwing, LQ Chen, VH Crespi, ... Materials Science and Engineering: B 271, 115263, 2021 | 12 | 2021 |
| A ReaxFF Force Field for 2D-WS2 and Its Interaction with Sapphire N Nayir, YK Shin, Y Wang, MY Sengul, DR Hickey, M Chubarov, ... The Journal of Physical Chemistry C 125 (32), 17950-17961, 2021 | 12 | 2021 |
| A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials K Momeni, Y Ji, N Nayir, N Sakib, H Zhu, S Paul, TH Choudhury, ... npj Computational Materials 8 (1), 240, 2022 | 10 | 2022 |
| Role of tilt grain boundaries on the structural integrity of WSe 2 monolayers N Sakib, S Paul, N Nayir, ACT Van Duin, S Neshani, K Momeni Physical Chemistry Chemical Physics 24 (44), 27241-27249, 2022 | 6 | 2022 |
| Modeling and simulations for 2D materials: a ReaxFF perspective N Nayir, Q Mao, T Wang, M Kowalik, Y Zhang, M Wang, S Dwivedi, ... 2D Materials, 2023 | 5 | 2023 |
| Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and applications Q Mao, Y Zhang, M Kowalik, N Nayir, M Chandross, ACT van Duin Frontiers in Nanotechnology 4, 1034795, 2022 | 5 | 2022 |
| Toward a Mechanistic Understanding of the Formation of 2D-GaNx in Epitaxial Graphene A Bansal, N Nayir, K Wang, P Rondomanski, S Subramanian, S Kumari, ... ACS nano 17 (1), 230-239, 2022 | 4 | 2022 |
| Density functional study of Ga intercalation at graphene/SiC heterointerface N Nayir Journal of Materials Research 37 (6), 1172-1182, 2022 | 4 | 2022 |
| Structural and Thermal Properties of Indium Phosphide Nanoparticles: Molecular Dynamics Simulations N Nayir, ES Tasci, Ş Erkoç Journal of Computational and Theoretical Nanoscience 12 (9), 2134-2139, 2015 | 4 | 2015 |
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State UniversityVerified email at psu.edu
