| Quantum chemistry-informed active learning to accelerate the design and discovery of sustainable energy storage materials HA Doan, G Agarwal, H Qian, MJ Counihan, J Rodríguez-López, ... Chemistry of Materials 32 (15), 6338-6346, 2020 | 61 | 2020 |
| Shock wave propagation and spall failure in single crystal Mg at atomic scales G Agarwal, AM Dongare Journal of Applied Physics 119 (14), 2016 | 48 | 2016 |
| Discovery of energy storage molecular materials using quantum chemistry-guided multiobjective bayesian optimization G Agarwal, HA Doan, LA Robertson, L Zhang, RS Assary Chemistry of Materials 33 (20), 8133-8144, 2021 | 44 | 2021 |
| Defect and damage evolution during spallation of single crystal Al: Comparison between molecular dynamics and quasi-coarse-grained dynamics simulations G Agarwal, AM Dongare Computational Materials Science 145, 68-79, 2018 | 42 | 2018 |
| Shock wave compression behavior and dislocation density evolution in Al microstructures at the atomic scales and the mesoscales G Agarwal, RR Valisetty, AM Dongare International Journal of Plasticity 128, 102678, 2020 | 37 | 2020 |
| Experimental protocols for studying organic non-aqueous redox flow batteries M Li, SA Odom, AR Pancoast, LA Robertson, TP Vaid, G Agarwal, ... ACS Energy Letters 6 (11), 3932-3943, 2021 | 34 | 2021 |
| High-dimensional neural network potential for liquid electrolyte simulations S Dajnowicz, G Agarwal, JM Stevenson, LD Jacobson, ... The Journal of Physical Chemistry B 126 (33), 6271-6280, 2022 | 28 | 2022 |
| The quasi-coarse-grained dynamics method to unravel the mesoscale evolution of defects/damage during shock loading and spall failure of polycrystalline Al microstructures G Agarwal, RR Valisetty, RR Namburu, AM Rajendran, AM Dongare Scientific reports 7 (1), 12376, 2017 | 25 | 2017 |
| Anion association strength as a unifying descriptor for the reversibility of divalent metal deposition in nonaqueous electrolytes JG Connell, M Zorko, G Agarwal, M Yang, C Liao, RS Assary, D Strmcnik, ... ACS applied materials & interfaces 12 (32), 36137-36147, 2020 | 24 | 2020 |
| Deformation twinning in polycrystalline Mg microstructures at high strain rates at the atomic scales G Agarwal, AM Dongare Scientific reports 9 (1), 3550, 2019 | 23 | 2019 |
| Insights into Spontaneous Solid Electrolyte Interphase Formation at Magnesium Metal Anode Surface from Ab Initio Molecular Dynamics Simulations G Agarwal, JD Howard, V Prabhakaran, GE Johnson, V Murugesan, ... ACS Applied Materials & Interfaces 13 (32), 38816-38825, 2021 | 21 | 2021 |
| Modeling the thermodynamic behavior and shock response of Ti systems at the atomic scales and the mesoscales G Agarwal, AM Dongare Journal of Materials Science 52 (18), 10853-10870, 2017 | 20 | 2017 |
| TEMPO allegro: liquid catholyte redoxmers for nonaqueous redox flow batteries Y Zhao, J Zhang, G Agarwal, Z Yu, RE Corman, Y Wang, LA Robertson, ... Journal of Materials Chemistry A 9 (31), 16769-16775, 2021 | 19 | 2021 |
| Fluorescence-enabled self-reporting for redox flow batteries LA Robertson, IA Shkrob, G Agarwal, Y Zhao, Z Yu, RS Assary, L Cheng, ... ACS Energy Letters 5 (9), 3062-3068, 2020 | 16 | 2020 |
| Probing Conformational Evolution and Associated Dynamics of Mg(N(SO2CF3)2)2·Dimethoxyethane Adduct Using Solid-State 19F and 1H NMR Y Chen, NR Jaegers, KS Han, H Wang, RP Young, G Agarwal, AS Lipton, ... The Journal of Physical Chemistry C 124 (9), 4999-5008, 2020 | 15 | 2020 |
| Atomistic study of shock Hugoniot of single crystal Mg G Agarwal, AM Dongare AIP Conference Proceedings 1793 (1), 2017 | 13 | 2017 |
| Coordination-dependent chemical reactivity of TFSI anions at a Mg metal interface V Prabhakaran, G Agarwal, JD Howard, S Wi, V Shutthanandan, ... ACS Applied Materials & Interfaces 15 (5), 7518-7528, 2023 | 11 | 2023 |
| Emergent solvation phenomena in non-aqueous electrolytes with multiple anions DM Driscoll, SN Lavan, M Zorko, PC Redfern, S Ilic, G Agarwal, TT Fister, ... Chem 9 (7), 1955-1971, 2023 | 8 | 2023 |
| Critical role of structural order in bipolar redox-active molecules for organic redox flow batteries M Li, G Agarwal, IA Shkrob, RT VanderLinden, J Case, M Prater, ... Journal of Materials Chemistry A 9 (41), 23563-23573, 2021 | 8 | 2021 |
| Molecular Structure and Electron Affinity of Metal-Solvent Complexes: Insights from Density Functional Theory Simulations G Agarwal, HA Doan, RS Assary Journal of The Electrochemical Society 167 (10), 100545, 2020 | 8 | 2020 |
Rajeev S. AssaryGroup Leader/Scientist, Molecular Materials, Materials Science Division, Argonne National LaboratoryVerified email at anl.gov
