Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems R Shinde, SS Yamijala, BM Wong Journal of Physics: Condensed Matter 33 (11), 115501, 2020 | 68 | 2020 |

Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First Principles Calculations R Shinde, M Tayade The Journal of Physical Chemistry C 118 (31), 17200-17204, 2014 | 60 | 2014 |

Real-time degradation dynamics of hydrated per-and polyfluoroalkyl substances (PFASs) in the presence of excess electrons SS Yamijala, R Shinde, BM Wong Physical Chemistry Chemical Physics 22 (13), 6804-6808, 2020 | 49 | 2020 |

Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory SS Yamijala, R Shinde, K Hanasaki, ZA Ali, BM Wong Journal of hazardous materials 423, 127026, 2022 | 25 | 2022 |

Pressure-Induced Topological Phase Transitions in CdGeSb2 and CdSnSb2 R Juneja, R Shinde, AK Singh J. Chem. Phys. Lett 9, 2202-2207, 2018 | 22 | 2018 |

Topologically Nontrivial Electronic States in CaSn3 S Gupta, R Juneja, R Shinde, AK Singh Journal of Applied Physics 121 (21), 214901, 2017 | 21 | 2017 |

Large-scale first principles configuration interaction calculations of optical absorption in aluminum clusters R Shinde, A Shukla Phys Chem Chem Phys 16 (38), 20714 -- 20723, 2013 | 21 | 2013 |

Fractional occupation numbers and self‐interaction correction‐scaling methods with the Fermi‐Löwdin orbital self‐interaction correction approach FW Aquino, R Shinde, BM Wong Journal of computational chemistry 41 (12), 1200-1208, 2020 | 20 | 2020 |

TREXIO: A file format and library for quantum chemistry E Posenitskiy, VG Chilkuri, A Ammar, M Hapka, K Pernal, R Shinde, ... The Journal of chemical physics 158 (17), 2023 | 16 | 2023 |

Anisotropic interlayer exciton in GeSe/SnS van der Waals heterostructure N Maity, P Srivastava, H Mishra, R Shinde, AK Singh The journal of physical chemistry letters 12 (7), 1765-1771, 2021 | 16 | 2021 |

Large-scale first principles configuration interaction calculations of optical absorption in boron clusters R Shinde, A Shukla Nano LIFE 2 (02), 1240004 -- 1240024, 2012 | 16 | 2012 |

Multiple triple-point fermions in Heusler compounds RK Barik, R Shinde, AK Singh Journal of Physics: Condensed Matter 30 (37), 375702, 2018 | 14 | 2018 |

First principles electron-correlated calculations of optical absorption in magnesium clusters R Shinde, A Shukla The European Physical Journal D 71, 1-13, 2017 | 12 | 2017 |

Benchmarking Quantum Chemical Methods for Optical Absorption in Boron Wheels R Shinde ACS Omega 1 (4), 578-585, 2016 | 12 | 2016 |

Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark E Slootman, I Poltavsky, R Shinde, J Cocomello, S Moroni, A Tkatchenko, ... Journal of chemical theory and computation 20 (14), 6020-6027, 2024 | 5 | 2024 |

Nonlinear polarization and low-dissipation ultrafast optical switching in phosphorene R Shinde, AK Singh The Journal of Physical Chemistry C 122 (33), 19146-19152, 2018 | 5 | 2018 |

Ab initio Calculations of Optical Properties of Clusters R Shinde Indian Institute of Technology Bombay, 2014 | 4 | 2014 |

Optical absorption in boron clusters B_{6} and B_{6}^{+}: a first principles configuration interaction singles approachR Shinde, A Shukla The European Physical Journal D 67 (5), 98, 2013 | 3 | 2013 |

Optical Absorption in B13 Cluster: A Time-Dependent Density Functional Approach R Shinde, M Tayade AIP Conf. Proc. 1512, 844, 2012 | 2 | 2012 |

Exascale Quantum Mechanical Simulations: Navigating the Shifting Sands of Hardware and Software R Shinde, C Filippi, A Scemama, W Jalby arXiv preprint arXiv:2409.11881, 2024 | | 2024 |