| Quantum chemical investigations on molecular clusters SR Gadre, SD Yeole, N Sahu Chemical reviews 114 (24), 12132-12173, 2014 | 188 | 2014 |
| Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters N Sahu, SR Gadre Accounts of chemical research 47 (9), 2739-2747, 2014 | 113 | 2014 |
| Appraisal of molecular tailoring approach for large clusters N Sahu, SD Yeole, SR Gadre The Journal of Chemical Physics 138 (10), 2013 | 68 | 2013 |
| Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach N Sahu, SR Gadre The Journal of Chemical Physics 144 (11), 2016 | 33 | 2016 |
| Toward an accurate and inexpensive estimation of CCSD (T)/CBS binding energies of large water clusters N Sahu, G Singh, A Nandi, SR Gadre The Journal of Physical Chemistry A 120 (28), 5706-5714, 2016 | 32 | 2016 |
| Low energy isomers of (H2O) 25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations N Sahu, SR Gadre, A Rakshit, P Bandyopadhyay, E Miliordos, ... The Journal of chemical physics 141 (16), 2014 | 25 | 2014 |
| Structures, energetics and vibrational spectra of CO 2 clusters through molecular tailoring and cluster building algorithm SD Yeole, N Sahu, SR Gadre Physical Chemistry Chemical Physics 14 (21), 7718-7723, 2012 | 24 | 2012 |
| Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level N Sahu, SR Gadre The Journal of chemical physics 142 (1), 2015 | 21 | 2015 |
| 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 |
| Instanton calculations of tunneling splittings in chiral molecules N Sahu, JO Richardson, R Berger Journal of computational chemistry 42 (4), 210-221, 2021 | 14 | 2021 |
| 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 |
| Exploring structures and energetics of large OCS clusters by correlated methods N Sahu, G Singh, SR Gadre The Journal of Physical Chemistry A 117 (42), 10964-10972, 2013 | 12 | 2013 |
| High-Level ab Initio Investigations on Structures and Energetics of N2O Clusters SD Yeole, N Sahu, SR Gadre The Journal of Physical Chemistry A 117 (36), 8591-8598, 2013 | 11 | 2013 |
| 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 |
| Quasi-relativistic approach to analytical gradients of parity violating potentials SA Brück, N Sahu, K Gaul, R Berger The Journal of Chemical Physics 158 (19), 2023 | 3 | 2023 |
| 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 |
| Electrostatic potential and tailoring approach for exploring molecular clusters SR Gadre, N Sahu Elsevier, 2024 | 1 | 2024 |
| Towards detection of molecular parity violation by microwave spectroscopy of CpRe(CH)(CO)(NO) N Sahu, K Gaul, A Wilm, M Schnell, R Berger arXiv preprint arXiv:2303.08263, 2023 | | 2023 |
| Friedrich Hund: A Pioneer of Quantum Chemistry (1896–1997) SR Gadre, N Sahu Resonance 27 (9), 1483-1500, 2022 | | 2022 |
| Low Energy Isomers of (H2O) 25 from a Hierarchical Method Based on Monte Carlo Basin Hopping and Molecular Tailoring Approaches Benchmarked by MP2 Calculations N Sahu, SR Gadre, A Rakshit, P Bandyopadhyay, E Miliordos, ... | | |
Shridhar GadreDistinguished Professor, SPPU, PuneVerified email at iitk.ac.in
