| Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition? S Saha, RK Roy, PW Ayers International Journal of Quantum Chemistry 109 (9), 1790–1806, 2009 | 149 | 2009 |
| Studies of regioselectivity of large molecular systems using DFT based reactivity descriptors RK Roy, S Saha Annual Reports Section" C"(Physical Chemistry) 106, 118–162, 2010 | 118 | 2010 |
| Cooperative or anticooperative: how noncovalent interactions influence each other S Saha, GN Sastry The Journal of Physical Chemistry B 119 (34), 11121–11135, 2015 | 80 | 2015 |
| A comprehensive decomposition analysis of stabilization energy (CDASE) and its application in locating the rate-determining step of multi-step reactions P Bagaria, S Saha, S Murru, V Kavala, BK Patel, RK Roy Physical Chemistry Chemical Physics 11 (37), 8306–8315, 2009 | 71 | 2009 |
| Surface reactivity for chlorination on chlorinated (5, 5) armchair SWCNT: a computational approach S Saha, TC Dinadayalane, JS Murray, D Leszczynska, J Leszczynski The Journal of Physical Chemistry C 116 (42), 22399–22410, 2012 | 68 | 2012 |
| CDASE—a reliable scheme to explain the reactivity sequence between Diels–Alder pairs S Saha, RK Roy, S Pal Physical Chemistry Chemical Physics 12 (32), 9328–9338, 2010 | 62 | 2010 |
| Open and capped (5, 5) armchair SWCNTs: a comparative study of DFT-based reactivity descriptors S Saha, TC Dinadayalane, D Leszczynska, J Leszczynski Chemical Physics Letters 541, 85–91, 2012 | 51 | 2012 |
| On the complementarity of comprehensive decomposition analysis of stabilization energy (CDASE)–Scheme and supermolecular approach A Sarmah, S Saha, RK Roy Chemical Physics 394 (1), 29–35, 2011 | 50 | 2011 |
| “One-into-many” model: an approach on DFT based reactivity descriptor to predict the regioselectivity of large systems S Saha, RK Roy The Journal of Physical Chemistry B 111 (32), 9664–9674, 2007 | 45 | 2007 |
| DFT-based reactivity study of (5, 5) armchair boron nitride nanotube (BNNT) S Saha, TC Dinadayalane, D Leszczynska, J Leszczynski Chemical Physics Letters 565, 69-73, 2013 | 42 | 2013 |
| Palladium-Catalyzed Tandem-Cyclization of Functionalized Ynamides: An Approach to Benzosultams AS Reddy, ALS Kumari, S Saha, KC Kumara Swamya Advanced Synthesis & Catalysis 358, 1625–1638, 2016 | 41 | 2016 |
| Towards Developing a Criterion to Characterize Non-covalent Bonds: A Quantum Mechanical Study N Kumar, S Saha, GN Sastry Phys. Chem. Chem. Phys. 23, 8478-8488, 2021 | 39 | 2021 |
| N-Dependence problem of local hardness parameter S Saha, RK Roy Physical Chemistry Chemical Physics 10 (36), 5591–5598, 2008 | 33 | 2008 |
| Hardness potential derivatives and their relation to fukui indices S Saha, R Bhattacharjee, RK Roy Journal of computational chemistry 34 (8), 662–672, 2013 | 25 | 2013 |
| Microscopic Origin of the Solid Electrolyte Interphase Formation in Fire-Extinguishing Electrolyte: Formation of Pure Inorganic Layer in High Salt Concentration A Bouibes, N Takenaka, S Saha, M Nagaoka The Journal of Physical Chemistry Letters 10, 5949–5955, 2019 | 23 | 2019 |
| “One-into-Many” Model: An Approach on DFT Based Reactivity Descriptor to Predict the Regioselectivity of Large Systems S Saha, RK Roy The Journal of Physical Chemistry B 112 (6), 1884–1884, 2008 | 19 | 2008 |
| Quantifying cooperativity in water clusters: an attempt towards obtaining a generalised equation S Saha, GN Sastry Molecular Physics 113 (19-20), 3031–3041, 2015 | 17 | 2015 |
| Theoretical Elucidation of the Effect of Counteranions on the Olefin Polymerization Activity of (Pyridylamido)Hf(IV) Catalyst by QM and REMD Studies: MeB(C6F5)3– versus B(C6F5)4– N Misawa, Y Suzuki, S Saha, N Koga, M Nagaoka Organometallics 40 (1), 48-62, 2021 | 15 | 2021 |
| Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes A Bouibes, S Saha, M Nagaoka Scientific Reports 10, 21966, 2020 | 14 | 2020 |
| Sequence Analysis, Structure Prediction of Receptor Proteins and In Silico Study of Potential Inhibitors for Management of Life Threatening COVID-19 HK Basak, S Saha, J Ghosh, U Paswan, S Karmakar, A Pal, A Chatterjee Letters in Drug Design & Discovery 19, 108-122, 2022 | 7 | 2022 |
