A comparative study on the oxidation of two-dimensional Ti 3 C 2 MXene structures in different environments R Lotfi, M Naguib, DE Yilmaz, J Nanda, ACT Van Duin
Journal of Materials Chemistry A 6 (26), 12733-12743, 2018
268 2018 Reactive potentials for advanced atomistic simulations T Liang, YK Shin, YT Cheng, DE Yilmaz, KG Vishnu, O Verners, C Zou, ...
Annual review of materials research 43 (1), 109-129, 2013
262 2013 In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides X Sang, Y Xie, DE Yilmaz, R Lotfi, M Alhabeb, A Ostadhossein, B Anasori, ...
Nature communications 9 (1), 2266, 2018
192 2018 Multiscale computational understanding and growth of 2D materials: a review K Momeni, Y Ji, Y Wang, S Paul, S Neshani, DE Yilmaz, YK Shin, ...
npj Computational Materials 6 (1), 22, 2020
146 2020 Fitting empirical potentials: Challenges and methodologies JA Martinez, DE Yilmaz, T Liang, SB Sinnott, SR Phillpot
Current Opinion in Solid State and Materials Science 17 (6), 263-270, 2013
66 2013 Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO 3 D Akbarian, DE Yilmaz, Y Cao, P Ganesh, I Dabo, J Munro, ...
Physical Chemistry Chemical Physics 21 (33), 18240-18249, 2019
62 2019 Atomistic-scale insights into the crosslinking of polyethylene induced by peroxides D Akbarian, H Hamedi, B Damirchi, DE Yilmaz, K Penrod, ...
Polymer 183, 121901, 2019
55 2019 Thickness and strain dependence of piezoelectric coefficient in KP Kelley, DE Yilmaz, L Collins, Y Sharma, HN Lee, D Akbarian, ...
Physical Review Materials 4 (2), 024407, 2020
44 2020 Oxygen vacancy injection as a pathway to enhancing electromechanical response in ferroelectrics KP Kelley, AN Morozovska, EA Eliseev, V Sharma, DE Yilmaz, ...
Advanced Materials 34 (2), 2106426, 2022
33 2022 Investigating structure property relations of poly (p-phenylene terephthalamide) fibers via reactive molecular dynamics simulations DE Yilmaz, ACT van Duin
Polymer 154, 172-181, 2018
31 2018 Modeling failure mechanisms of poly (p-phenylene terephthalamide) fiber using reactive potentials DE Yılmaz
Computational Materials Science 109, 183-193, 2015
28 2015 Analysis of strain fields in silicon nanocrystals DE Yılmaz, C Bulutay, T Çağın
Applied Physics Letters 94 (19), 2009
26 2009 Pathways of bond topology transitions at the interface of silicon nanocrystals and amorphous silica matrix DE Yılmaz, C Bulutay, T Çağın
Physical Review B—Condensed Matter and Materials Physics 77 (15), 155306, 2008
22 2008 Simulations of the biodegradation of citrate-based polymers for artificial scaffolds using accelerated reactive molecular dynamics N Dasgupta, DE Yilmaz, A Van Duin
The Journal of Physical Chemistry B 124 (25), 5311-5322, 2020
21 2020 C/H/O/F/Al ReaxFF force field development and application to study the condensed-phase poly (vinylidene fluoride) and reaction mechanisms with aluminum Y Gao, W Zhu, T Wang, DE Yilmaz, ACT Van Duin
The Journal of Physical Chemistry C 126 (27), 11058-11074, 2022
17 2022 Defect Design of Two-Dimensional MoS2 Structures by Using a Graphene Layer and Potato Stamp Concept DE Yilmaz, R Lotfi, C Ashraf, S Hong, ACT Van Duin
The Journal of Physical Chemistry C 122 (22), 11911-11917, 2018
17 2018 Potential optimization software for materials (POSMat) JA Martinez, A Chernatynskiy, DE Yilmaz, T Liang, SB Sinnott, SR Phillpot
Computer Physics Communications 203, 201-211, 2016
17 2016 Formation of metal vacancy arrays in coalesced WS2 monolayer films DR Hickey, DE Yilmaz, M Chubarov, S Bachu, TH Choudhury, L Miao, ...
2D Materials 8 (1), 011003, 2020
12 2020 Machine learning-assisted hybrid ReaxFF simulations DE Yilmaz, WH Woodward, ACT Van Duin
Journal of Chemical Theory and Computation 17 (11), 6705-6712, 2021
10 2021 Atomic defects and edge structure in single-layer Ti3C2Tx MXene X Sang, D Yilmaz, Y Xie, M Alhabeb, B Anasori, X Li, K Xiao, PRC Kent, ...
Microscopy and Microanalysis 23 (S1), 1704-1705, 2017
9 2017 
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State UniversityDirección de correo verificada de psu.edu