| The ReaxFF reactive force-field: development, applications and future directions TP Senftle, S Hong, MM Islam, SB Kylasa, Y Zheng, YK Shin, ... npj Computational Materials 2 (1), 1-14, 2016 | 1773 | 2016 |
| ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials MM Islam, A Ostadhossein, O Borodin, AT Yeates, WW Tipton, RG Hennig, ... Physical Chemistry Chemical Physics 17 (5), 3383-3393, 2015 | 184 | 2015 |
| eReaxFF: a pseudoclassical treatment of explicit electrons within reactive force field simulations MM Islam, G Kolesov, T Verstraelen, E Kaxiras, ACT Van Duin Journal of chemical theory and computation 12 (8), 3463-3472, 2016 | 117 | 2016 |
| ReaxFF reactive force field simulations on the influence of teflon on electrolyte decomposition during Li/SWCNT anode discharge in lithium-sulfur batteries MM Islam, VS Bryantsev, ACT Van Duin Journal of the Electrochemical Society 161 (8), E3009, 2014 | 114 | 2014 |
| Reductive decomposition reactions of ethylene carbonate by explicit electron transfer from lithium: an eReaxFF molecular dynamics study MM Islam, ACT Van Duin The Journal of Physical Chemistry C 120 (48), 27128-27134, 2016 | 87 | 2016 |
| Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study MM Islam, C Zou, ACT Van Duin, S Raman Physical Chemistry Chemical Physics 18 (2), 761-771, 2016 | 74 | 2016 |
| Mechanical properties of stanene under uniaxial and biaxial loading: A molecular dynamics study S Mojumder, AA Amin, MM Islam Journal of Applied Physics 118 (12), 2015 | 73 | 2015 |
| Neural network reactive force field for C, H, N, and O systems P Yoo, M Sakano, S Desai, MM Islam, P Liao, A Strachan npj Computational Materials 7 (1), 9, 2021 | 60 | 2021 |
| Recent advances for improving the accuracy, transferability, and efficiency of reactive force fields I Leven, H Hao, S Tan, X Guan, KA Penrod, D Akbarian, B Evangelisti, ... Journal of chemical theory and computation 17 (6), 3237-3251, 2021 | 54 | 2021 |
| Decomposition and reaction of polyvinyl nitrate under shock and thermal loading: a ReaxFF reactive molecular dynamics study MM Islam, A Strachan The Journal of Physical Chemistry C 121 (40), 22452-22464, 2017 | 52 | 2017 |
| Single-atom catalysts for improved cathode performance in Na–S batteries: a density functional theory (DFT) study R Jayan, MM Islam The Journal of Physical Chemistry C 125 (8), 4458-4467, 2021 | 51 | 2021 |
| Unsupervised learning-based multiscale model of thermochemistry in 1, 3, 5-trinitro-1, 3, 5-triazinane (RDX) MN Sakano, A Hamed, EM Kober, N Grilli, BW Hamilton, MM Islam, ... The Journal of Physical Chemistry A 124 (44), 9141-9155, 2020 | 46 | 2020 |
| Role of Molecular Disorder on the Reactivity of RDX M Sakano, B Hamilton, MM Islam, A Strachan The Journal of Physical Chemistry C 122 (47), 27032-27043, 2018 | 42 | 2018 |
| Sensitivity of the shock initiation threshold of 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) to nuclear quantum effects BW Hamilton, MP Kroonblawd, MM Islam, A Strachan The Journal of Physical Chemistry C 123 (36), 21969-21981, 2019 | 41 | 2019 |
| Reactive molecular dynamics simulations to investigate the shock response of liquid nitromethane MM Islam, A Strachan The Journal of Physical Chemistry C 123 (4), 2613-2626, 2019 | 41 | 2019 |
| Mechanical and vibrational characteristics of functionally graded Cu–Ni nanowire: a molecular dynamics study M Islam, MSH Thakur, S Mojumder, A Al Amin, MM Islam Composites Part B: Engineering 198, 108212, 2020 | 40 | 2020 |
| Functionalized MXenes as effective polyselenide immobilizers for lithium–selenium batteries: a density functional theory (DFT) study R Jayan, MM Islam Nanoscale 12 (26), 14087-14095, 2020 | 38 | 2020 |
| Mechanistic Insights into Interactions of Polysulfides at VS2 Interfaces in Na–S Batteries: A DFT Study R Jayan, MM Islam ACS Applied Materials & Interfaces 13 (30), 35848-35855, 2021 | 37 | 2021 |
| Pulse dynamics of electric double layer formation on all-solid-state graphene field-effect transistors K Xu, MM Islam, D Guzman, AC Seabaugh, A Strachan, ... ACS Applied Materials & Interfaces 10 (49), 43166-43176, 2018 | 37 | 2018 |
| Investigation of the mechanical properties and fracture mechanisms of graphene/WSe2 vertical heterostructure: A molecular dynamics study EH Chowdhury, MH Rahman, S Fatema, MM Islam Computational Materials Science 188, 110231, 2021 | 36 | 2021 |
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State University在 psu.edu 的电子邮件经过验证
