| Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field S Monti, A Corozzi, P Fristrup, KL Joshi, YK Shin, P Oelschlaeger, ... Physical Chemistry Chemical Physics 15 (36), 15062-15077, 2013 | 147 | 2013 |
| Graphene reinforced carbon fibers Z Gao, J Zhu, S Rajabpour, K Joshi, M Kowalik, B Croom, Y Schwab, ... Science advances 6 (17), eaaz4191, 2020 | 122 | 2020 |
| A Reaxff reactive force-field for proton transfer reactions in bulk water and its applications to heterogeneous catalysis ACT van Duin, C Zou, K Joshi, V Bryantsev, WA Goddard | 112* | 2013 |
| Connectivity-based parallel replica dynamics for chemically reactive systems: from femtoseconds to microseconds KL Joshi, S Raman, ACT Van Duin The Journal of Physical Chemistry Letters 4 (21), 3792-3797, 2013 | 70 | 2013 |
| Generation and characterization of carbon fiber microstructures by atomistic simulations K Joshi, MI Arefev, LV Zhigilei Carbon 152, 396-408, 2019 | 65 | 2019 |
| Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite KL Joshi, G Psofogiannakis, ACT Van Duin, S Raman Physical Chemistry Chemical Physics 16 (34), 18433-18441, 2014 | 63 | 2014 |
| ReaxFF molecular dynamics simulation of thermal stability of a Cu 3 (BTC) 2 metal–organic framework L Huang, KL Joshi, ACT Van Duin, TJ Bandosz, KE Gubbins Physical Chemistry Chemical Physics 14 (32), 11327-11332, 2012 | 55 | 2012 |
| 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 | 50 | 2019 |
| Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation L Huang, T Bandosz, KL Joshi, ACT Van Duin, KE Gubbins The Journal of chemical physics 138 (3), 2013 | 45 | 2013 |
| Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots KL Joshi, S Chaudhuri Physical Chemistry Chemical Physics 17 (28), 18790-18801, 2015 | 38 | 2015 |
| Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces K Joshi, ACT van Duin, T Jacob Journal of Materials Chemistry 20 (46), 10431-10437, 2010 | 36 | 2010 |
| Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX K Lee, K Joshi, S Chaudhuri, DS Stewart The Journal of chemical physics 144 (18), 2016 | 31 | 2016 |
| Intermolecular energy transfer dynamics at a hot-spot interface in RDX crystals K Joshi, M Losada, S Chaudhuri The Journal of Physical Chemistry A 120 (4), 477-489, 2016 | 24 | 2016 |
| Observation of deflagration wave in energetic materials using reactive molecular dynamics K Joshi, S Chaudhuri Combustion and Flame 184, 20-29, 2017 | 23 | 2017 |
| Effect of formic acid addition on water cluster stability and structure EG Goken, KL Joshi, MF Russo Jr, ACT Van Duin, AW Castleman Jr The Journal of Physical Chemistry A 115 (18), 4657-4664, 2011 | 23 | 2011 |
| Molecular dynamics study on the Influence of additives on the high-temperature structural and acidic properties of ZSM-5 zeolite KL Joshi, ACT Van Duin Energy & fuels 27 (8), 4481-4488, 2013 | 18 | 2013 |
| Hot spot interaction with hydroxyl-terminated polybutadiene binder in energetic composites K Joshi, S Chaudhuri The Journal of Physical Chemistry C 122 (26), 14434-14446, 2018 | 13 | 2018 |
| Empirical force field-based kinetic Monte Carlo simulation of precipitate evolution and growth in Al–Cu alloys K Joshi, S Chaudhuri Modelling and Simulation in Materials Science and Engineering 24 (7), 075012, 2016 | 10 | 2016 |
| Can amorphization take place in nanoscale interconnects? S Kumar, KL Joshi, ACT Van Duin, MA Haque Nanotechnology 23 (9), 095701, 2012 | 10 | 2012 |
| Computational study of the effect of core–skin structure on the mechanical properties of carbon nanofibers M He, K Joshi, LV Zhigilei Journal of Materials Science 56 (26), 14598-14610, 2021 | 8 | 2021 |
