S Wang, S Gong, T Boger, J Newnham, D Vivona, M Sokseiha, K Gordiz, A. Aggarwal, T Zhu, J C. Grossman, Y Shao-Horn Multimodal Machine Learning for Materials Science: Discovery of Novel Li-ion Solid Electrolytes, Chemistry of Materials, 2024, 36, 23, 11541–11550.
E. Crabb#, A. Aggarwal#, R. Stephens, Y. Shao-Horn, G. Leverick, J. C Grossman, Electrolyte-Dependence of Li+ Transport Mechanisms in Small Molecule Solvents from Classical Molecular Dynamics. The Journal of Physical Chemistry B 2024, 128, 14, 3427–3441.
JH Stenlid, P Zguns, D Vivona, A. Aggarwal, K Gordiz, Y Zhang, S Pathak, M Z. Bazant, Y Shao-Horn, A Baskin, J W. Lawson Computational Insights into Electrolyte-Dependent Li-Ion Charge-Transfer Kinetics at the LixCoO2 Interface. ACS Energy Lett. 2024, 9, 7, 3608–3617.
A. Aggarwal, K. Gordiz, A Baskin, D Vivona, J W Lawson, J Grossman, and Y Shao-Horn. Revealing the Molecular Origin of Driving Forces and Thermodynamic Barriers for Li+ Ion Transport to Electrode–Electrolyte Interfaces J. Phys. Chem. C 2024, 128, 31, 12903–12915.
S Yu, H Yamauchi, S Wang, A. Aggarwal, J Kim, B Huang, H Xu, Daniel J. Zheng, D Menga, Y Shao-Horn, CO2-to-methanol electroconversion on a molecular cobalt catalyst facilitated by acidic cations, Nature Catalysis 2024, 1-10.
T Wang, RR. Rao, H Iriawan, J Peng, B Huang, D J. Zheng, D Menga, A. Aggarwal, S Yuan, C. J Eom, Y Zhang, K McCormack, Y Román-Leshkov, J. Grossman, and Y. Shao-Horn. Confined water for catalysis: thermodynamic properties and reaction kinetics, Chemical Reviews, 2025, 125, 3, 1420–1467.
A. Aggarwal, S Naskar, PK Maiti, Molecular rectifiers with very high rectification ratio enabled by oxidative damage in double-stranded DNA Journal of Physical Chemistry B 2022 126 (25), 4636–4646.
A. Aggarwal, A. K. Sahoo, S. Bag, V. Kaliginedi, M. Jain, and P. K. Maiti. Fine-tuning the DNA conductance by intercalation of drug molecules. Physical Review E 2021, 103, 032411.
A. Aggarwal, V. Kaliginedi, P. K. Maiti Quantum Circuit Rules for Molecular Electronic Systems: Where Are We Headed Based on the Current Understanding of Quantum Interference, Thermoelectric, and Molecular Spintronics Phenomena? Nano Letters 2021, 21 (20), 8532-8544.
A. Aggarwal, V. Vinayak, S. Bag, C. Bhattacharyya, U. V. Waghmare, and P. K. Maiti* Predicting the DNA Conductance Using a Deep Feedforward Neural Network Model. J. Chem. Inf. Model. 2021, 61, 1, 106–114.
S. Bag, A. Aggarwal, P. K. Maiti*, Machine Learning Prediction of Electronic Coupling between the Guanine Bases of DNA. The Journal of Physical Chemistry A 2020, 124 (38), 7658-7664.
A. Aggarwal, S Bag, R Venkatramani, M Jain, PK Maiti, Multiscale modelling reveals higher charge transport efficiencies of DNA relative to RNA independent of mechanism. Nanoscale 2020, 12 (36), 18750-18760.
A. Aggarwal, S. Naskar, A. K. Sahoo, S. Mogurampelly, A. Garai, and P. K. Maiti What do we know about DNA mechanics so far? Current Opinion in Structural Biology, 64, 2020, 42-50.
A. Aggarwal, S. Bag, PK Maiti, Remarkable similarity of force induced dsRNA conformational changes to stretched dsDNA and their detection using electrical measurements Physical Chemistry Chemical Physics 2018, 20 (45), 28920-28928.
T. Maity, A. Aggarwal, S. Dasgupta, V. Velachi, AK Singha Deb, Sk Musharaf Ali, P K Maiti Efficient Removal of Uranyl Ions Using PAMAM Dendrimer: Simulation and Experiment Langmuir 2023, 39, 19, 6794–6802.
A. Aggarwal, S Naskar, N Maroli, B Gorai, NM Dixit, PK Maiti Mechanistic insights into the effects of key mutations on SARS-CoV-2 RBD–ACE2 binding Physical Chemistry Chemical Physics 2021, 23 (46), 26451-26458.
More to come soon....! :)