| Parametrization and benchmark of long-range corrected DFTB2 for organic molecules VQ Vuong, J Akkarapattiakal Kuriappan, M Kubillus, JJ Kranz, T Mast, ... Journal of Chemical Theory and Computation 14 (1), 115-125, 2018 | 84 | 2018 |
| Nucleic acid G-quartets: insights into diverse patterns and optical properties AK Jissy, UPM Ashik, A Datta The Journal of Physical Chemistry C 115 (25), 12530-12546, 2011 | 76 | 2011 |
| Designing molecular switches based on DNA-base mispairing AK Jissy, A Datta The Journal of Physical Chemistry B 114 (46), 15311-15318, 2010 | 63 | 2010 |
| Mechanistic study for the facile oxidation of trimethoprim on a manganese porphyrin incorporated glassy carbon electrode L Rajith, AK Jissy, KG Kumar, A Datta The Journal of Physical Chemistry C 115 (44), 21858-21864, 2011 | 57 | 2011 |
| Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules M Gruden, L Andjeklović, AK Jissy, S Stepanović, M Zlatar, Q Cui, ... Journal of computational chemistry 38 (25), 2171-2185, 2017 | 55 | 2017 |
| Effect of external electric field on H‐bonding and π‐stacking interactions in guanine aggregates AK Jissy, A Datta ChemPhysChem 13 (18), 4163-4172, 2012 | 52 | 2012 |
| Design and applications of noncanonical DNA base pairs AK Jissy, A Datta The journal of physical chemistry letters 5 (1), 154-166, 2014 | 46 | 2014 |
| What Stabilizes the LinPn Inorganic Double Helices? AK Jissy, A Datta The Journal of Physical Chemistry Letters 4 (6), 1018-1022, 2013 | 33 | 2013 |
| Sequence-Dependent Duplex Stabilization of a Metal-Mediated Based Pair P Scharf, B Jash, JA Kuriappan, MP Waller, J Müller Chemistry A European J 22 (1), 295-301, 2016 | 30 | 2016 |
| Can Arsenates replace phosphates in natural biochemical processes? A computational study AK Jissy, A Datta The Journal of Physical Chemistry B 117 (28), 8340-8346, 2013 | 27 | 2013 |
| Toward more efficient density‐based adaptive QM/MM methods M Zheng, JA Kuriappan, MP Waller International Journal of Quantum Chemistry 117 (6), e25336, 2017 | 23 | 2017 |
| Atomic and molecular nonlinear optics: Theory, experiment and computation: A homage to the pioneering work of Stanisław Kielich (1925-1993) G Maroulis, T Bancewicz, B Champagne IOS Press, 2011 | 22 | 2011 |
| Design, Synthesis, Dynamic Docking, Biochemical Characterization, and in Vivo Pharmacokinetics Studies of Novel Topoisomerase II Poisons with Promising … JM Arencibia, N Brindani, S Franco-Ulloa, M Nigro, JA Kuriappan, ... Journal of Medicinal Chemistry 63 (7), 3508-3521, 2020 | 18 | 2020 |
| Polyamine-containing etoposide derivatives as poisons of human type II topoisomerases: Differential effects on topoisomerase IIα and IIβ AA Oviatt, JA Kuriappan, E Minniti, KR Vann, P Onuorah, A Minarini, ... Bioorganic & medicinal chemistry letters 28 (17), 2961-2968, 2018 | 18 | 2018 |
| Molecular switching behavior in isosteric DNA base pairs AK Jissy, S Konar, A Datta ChemPhysChem 14 (6), 1219-1226, 2013 | 15 | 2013 |
| Smoothed potential MD simulations for dissociation kinetics of etoposide to unravel isoform specificity in targeting human topoisomerase II JA Kuriappan, N Osheroff, M De Vivo Journal of chemical information and modeling 59 (9), 4007-4017, 2019 | 13 | 2019 |
| Reactivity of germanones: far removed from ketones–a computational study AK Jissy, SK Meena, A Datta RSC Advances 3 (46), 24321-24327, 2013 | 12 | 2013 |
| π-Stacking interactions between G-quartets and circulenes: A computational study AK Jissy, JHV Ramana, A Datta Journal of Chemical Sciences 123, 891-900, 2011 | 6 | 2011 |
| 3, 24321; c) T. Kudo, S. Nagase AK Jissy, SK Meena, A Datta J. Phys. Chem 88, 2833, 1984 | 3 | 1984 |
| Isophlorin derivatives: Structures and materials for n-Channel Organic Semiconductors AK Jissy, A Datta Journal of Computational Methods in Sciences and Engineering 10 (3-6), 203-218, 2010 | 1 | 2010 |
Ayan DattaProfessor, School of Chemical Sciences, IACSVerified email at iacs.res.in
