| Structures, energetics and vibrational spectra of (H2O) 32 clusters: a journey from model potentials to correlated theory N Sahu, SS Khire, SR Gadre Molecular Physics 113 (19-20), 2970-2979, 2015 | 19 | 2015 |
| WebMTA: A web‐interface for ab initio geometry optimization of large molecules using molecular tailoring approach R Kavathekar, S Khire, V Ganesh, AP Rahalkar, SR Gadre Journal of computational chemistry 30 (7), 1167-1173, 2009 | 16 | 2009 |
| Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules SS Khire, LJ Bartolotti, SR Gadre The Journal of Chemical Physics 149 (6), 2018 | 15 | 2018 |
| Ring-polymer instanton tunneling splittings of tropolone and isotopomers using a δ-machine learned ccsd (t) potential: Theory and experiment shake hands A Nandi, G Laude, SS Khire, ND Gurav, C Qu, R Conte, Q Yu, S Li, ... Journal of the American Chemical Society 145 (17), 9655-9664, 2023 | 13 | 2023 |
| MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level SS Khire, N Sahu, SR Gadre Computer Physics Communications 270, 108175, 2022 | 13 | 2022 |
| Pragmatic many-body approach for economic MP2 energy estimation of molecular clusters SS Khire, SR Gadre The Journal of Physical Chemistry A 123 (23), 5005-5011, 2019 | 11 | 2019 |
| Enabling rapid and accurate construction of CCSD (T)-level potential energy surface of large molecules using molecular tailoring approach SS Khire, ND Gurav, A Nandi, SR Gadre The Journal of Physical Chemistry A 126 (8), 1458-1464, 2022 | 9 | 2022 |
| Harnessing desktop computers for ab initio calculation of vibrational IR/Raman spectra of large molecules SS Khire, N Sahu, SR Gadre Journal of Chemical Sciences 130, 1-7, 2018 | 5 | 2018 |
| Theoretical and experimental study of IR spectra of large phenol-acetylene clusters, Ph (Ac) n for 8≤ n≤ 12 EM Kabadi, SS Khire, SS Pingale, SR Gadre, T Chiba, A Fujji Journal of the Indian Chemical Society 98 (8), 100100, 2021 | 4 | 2021 |
| Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins N Sahu, SS Khire, SR Gadre The Journal of Chemical Physics 159 (4), 2023 | 2 | 2023 |
| Constructing Potential Energy Surface with Correlated Theory for Dipeptides Using Molecular Tailoring Approach SS Khire, N Gattadahalli, ND Gurav, A Kumar, SR Gadre ChemPhysChem 24 (10), e202200784, 2023 | 2 | 2023 |
| Hydrogen bond energy estimation (H‐BEE) in large molecular clusters: A Python program for quantum chemical investigations MB Ahirwar, SS Khire, SR Gadre, MM Deshmukh Journal of Computational Chemistry 45 (5), 274-283, 2024 | | 2024 |
| REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters SS Khire, T Nakajima, SR Gadre The Journal of Chemical Physics 159 (18), 2023 | | 2023 |
| Development and testing of an algorithm for efficient MP2/CCSD (T) energy estimation of molecular clusters with the 2–body approach SS Khire, SR Gadre Journal of Computational Chemistry 44 (3), 261-267, 2023 | | 2023 |
| Eleven years of Dr DS Kothari Postdoctoral Fellowship scheme of the University Grants Commission RA Kale, SS Khire, SK Hode, DS Joag, SR Gadre Current Science 118 (3), 352-355, 2020 | | 2020 |
| On the cation– interactions in 1,2-dihydro-1,2-azaborine SD Yeole, SS Khire, CH Sarode, KD Patil Journal of Chemical Sciences 130, 1-7, 2018 | | 2018 |
