| Conventional and explicitly correlated ab initio benchmark study on water clusters: Revision of the BEGDB and WATER27 data sets D Manna, MK Kesharwani, N Sylvetsky, JML Martin Journal of chemical theory and computation 13 (7), 3136-3152, 2017 | 98 | 2017 |
| Non-covalent control of spin-state in metal-organic complex by positioning on N-doped graphene B de la Torre, M Švec, P Hapala, J Redondo, O Krejčí, R Lo, D Manna, ... Nature communications 9 (1), 2831, 2018 | 83 | 2018 |
| Complexation behavior of trivalent actinides and lanthanides with 1, 10-phenanthroline-2, 9-dicarboxylic acid based ligands: insight from density functional theory D Manna, TK Ghanty Physical Chemistry Chemical Physics 14 (31), 11060-11069, 2012 | 76 | 2012 |
| Actinide selectivity of 1, 10-phenanthroline-2, 9-dicarboxamide and its derivatives: a theoretical prediction followed by experimental validation D Manna, S Mula, A Bhattacharyya, S Chattopadhyay, TK Ghanty Dalton Transactions 44 (3), 1332-1340, 2015 | 73 | 2015 |
| What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach D Manna, JML Martin The Journal of Physical Chemistry A 120 (1), 153-160, 2016 | 68 | 2016 |
| Theoretical Prediction of Noble Gas Inserted Thioformyl Cations: HNgCS+ (Ng = He, Ne, Ar, Kr, and Xe) A Ghosh, D Manna, TK Ghanty The Journal of Physical Chemistry A 119 (11), 2233-2243, 2015 | 50 | 2015 |
| The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n–1)d Subvalence Correlation MK Kesharwani, D Manna, N Sylvetsky, JML Martin The Journal of Physical Chemistry A 122 (8), 2184-2197, 2018 | 44 | 2018 |
| Theoretical Prediction of Rare Gas Containing Hydride Cations: HRgBF+ (Rg = He, Ar, Kr, and Xe) A Sirohiwal, D Manna, A Ghosh, T Jayasekharan, TK Ghanty The Journal of Physical Chemistry A 117 (41), 10772-10782, 2013 | 44 | 2013 |
| Diglycolamide-functionalized task specific ionic liquids for nuclear waste remediation: extraction, luminescence, theoretical and EPR investigations A Sengupta, PK Mohapatra, RM Kadam, D Manna, TK Ghanty, M Iqbal, ... RSC advances 4 (87), 46613-46623, 2014 | 43 | 2014 |
| Prediction of a new series of thermodynamically stable actinide encapsulated fullerene systems fulfilling the 32-electron principle D Manna, TK Ghanty The Journal of Physical Chemistry C 116 (48), 25630-25641, 2012 | 42 | 2012 |
| Theoretical Prediction of Icosahedral U@C20 and Analogous Systems with High HOMO–LUMO Gap D Manna, TK Ghanty The Journal of Physical Chemistry C 116 (31), 16716-16725, 2012 | 40 | 2012 |
| Theoretical Prediction of XRgCO+ Ions (X = F, Cl, and Rg = Ar, Kr, Xe) D Manna, A Ghosh, TK Ghanty The Journal of Physical Chemistry A 117 (51), 14282-14292, 2013 | 38 | 2013 |
| Complexation of trivalent lanthanides and actinides with several novel diglycolamide-functionalized calix [4] arenes: solvent extraction, luminescence and theoretical studies DR Raut, PK Mohapatra, SA Ansari, SV Godbole, M Iqbal, D Manna, ... RSC advances 3 (24), 9296-9303, 2013 | 36 | 2013 |
| Synthesis, structures and DFT calculations of 2-(4, 6-dimethyl pyrimidyl) selenolate complexes of Cu (I), Ag (I) and Au (I) and their conversion into metal selenide nanocrystals RK Sharma, A Wadawale, G Kedarnath, D Manna, TK Ghanty, ... Dalton Transactions 43 (17), 6525-6535, 2014 | 33 | 2014 |
| Diorgano-gallium and-indium complexes derived from benzoazole ligands: synthesis, characterization, photoluminescence, and computational studies MK Pal, N Kushwah, D Manna, A Wadawale, V Sudarsan, TK Ghanty, ... Organometallics 32 (1), 104-111, 2013 | 32 | 2013 |
| Enhancement in the stability of 36-atom fullerene through encapsulation of a uranium atom D Manna, TK Ghanty The Journal of Physical Chemistry C 117 (34), 17859-17869, 2013 | 31 | 2013 |
| Pu@C24: A New Example Satisfying the 32-Electron Principle D Manna, A Sirohiwal, TK Ghanty The Journal of Physical Chemistry C 118 (13), 7211-7221, 2014 | 28 | 2014 |
| Effect of hydrogen atom doping on the structure and electronic properties of 20-atom gold cluster K Mondal, S Agrawal, D Manna, A Banerjee, TK Ghanty The Journal of Physical Chemistry C 120 (33), 18588-18594, 2016 | 27 | 2016 |
| Significant modulation of CO adsorption on bimetallic Au19Li cluster K Mondal, D Manna, TK Ghanty, A Banerjee Chemical Physics 428, 75-81, 2014 | 27 | 2014 |
| Thermodynamic study of Eu (III) complexation by pyridine monocarboxylates DRM Rao, N Rawat, RM Sawant, D Manna, TK Ghanty, BS Tomar The Journal of Chemical Thermodynamics 55, 67-74, 2012 | 27 | 2012 |
