| Extension of the ReaxFF combustion force field toward syngas combustion and initial oxidation kinetics C Ashraf, ACT Van Duin The Journal of Physical Chemistry A 121 (5), 1051-1068, 2017 | 342 | 2017 |
| Atomistic scale analysis of the carbonization process for C/H/O/N-based polymers with the ReaxFF reactive force field M Kowalik, C Ashraf, B Damirchi, D Akbarian, S Rajabpour, ... The Journal of Physical Chemistry B 123 (25), 5357-5367, 2019 | 227 | 2019 |
| Accelerated ReaxFF simulations for describing the reactive cross-linking of polymers A Vashisth, C Ashraf, W Zhang, CE Bakis, ACT Van Duin The Journal of Physical Chemistry A 122 (32), 6633-6642, 2018 | 152 | 2018 |
| ReaxFF simulations of laser-induced graphene (LIG) formation for multifunctional polymer nanocomposites A Vashisth, M Kowalik, JC Gerringer, C Ashraf, ACT Van Duin, MJ Green ACS Applied Nano Materials 3 (2), 1881-1890, 2020 | 139 | 2020 |
| Pyrolysis of binary fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study C Ashraf, S Shabnam, A Jain, Y Xuan, ACT van Duin Fuel 235, 194-207, 2019 | 117 | 2019 |
| Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments A Vashisth, C Ashraf, CE Bakis, ACT van Duin Polymer 158, 354-363, 2018 | 69 | 2018 |
| ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions C Ashraf, A Jain, Y Xuan, ACT Van Duin Physical Chemistry Chemical Physics 19 (7), 5004-5017, 2017 | 58 | 2017 |
| Unveiling carbon ring structure formation mechanisms in polyacrylonitrile-derived carbon fibers J Zhu, Z Gao, M Kowalik, K Joshi, CM Ashraf, MI Arefev, Y Schwab, ... ACS applied materials & interfaces 11 (45), 42288-42297, 2019 | 55 | 2019 |
| Converting PBO fibers into carbon fibers by ultrafast carbonization L Zhang, M Kowalik, Z Gao, CM Ashraf, S Rajabpour, C Bumgardner, ... Carbon 159, 432-442, 2020 | 41 | 2020 |
| Reactive molecular dynamics simulations of the atomic oxygen impact on epoxies with different chemistries C Ashraf, A Vashisth, CE Bakis, ACT Van Duin The Journal of Physical Chemistry C 123 (24), 15145-15156, 2019 | 41 | 2019 |
| Development of a charge-implicit ReaxFF potential for hydrocarbon systems M Kański, D Maciazek, Z Postawa, CM Ashraf, ACT Van Duin, BJ Garrison The Journal of Physical Chemistry Letters 9 (2), 359-363, 2018 | 37 | 2018 |
| Modified random sequential adsorption model for understanding kinetics of proteins adsorption at a liquid–solid interface H Min, E Freeman, W Zhang, C Ashraf, D Allara, ACT van Duin, ... Langmuir 33 (29), 7215-7224, 2017 | 23 | 2017 |
| Data science in chemical engineering: applications to molecular science C Ashraf, N Joshi, DAC Beck, J Pfaendtner Annual Review of Chemical and Biomolecular Engineering 12 (1), 15-37, 2021 | 18 | 2021 |
| 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 |
| Continuous molecular representations of ionic liquids W Beckner, C Ashraf, J Lee, DAC Beck, J Pfaendtner The Journal of Physical Chemistry B 124 (38), 8347-8357, 2020 | 16 | 2020 |
| Development and Applications of the ReaxFF Reactive Force Field for Biological Systems YK Shin, CM Ashraf, ACT van Duin Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives …, 2021 | 9 | 2021 |
| Assessing the performance of various stochastic optimization methods on chemical kinetic modeling of combustion C Ashraf, J Pfaendtner Industrial & Engineering Chemistry Research 59 (43), 19212-19225, 2020 | 8 | 2020 |
| Using data science to locate nanoparticles in a polymer matrix composite J Thiem, DP Cole, U Dubey, A Srivastava, C Ashraf, TC Henry, CE Bakis, ... Composites Science and Technology 218, 109205, 2022 | 7 | 2022 |
| Reactive molecular dynamics simulation of accelerated cross-linking and disintegration of bisphenol F/DETDA polymer using ReaxFF A Vashisth, C Ashraf, CE Bakis, A Van Duin American Society for Composites (ASC) 33rd Annual Technical Conference, the …, 2018 | 7 | 2018 |
| Application of ReaxFF-Reactive molecular dynamics and continuum methods in high-temperature/pressure pyrolysis of fuel mixtures C Ashraf, S Shabnam, Y Xuan, ACT van Duin Computational Approaches for Chemistry Under Extreme Conditions, 161-185, 2019 | 3 | 2019 |
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State UniversityCorreu electrònic verificat a psu.edu