18. Jissy, A. K., Neil Osheroff, Marco De Vivo "Smoothed Potential MD Simulations for Dissociation "Kinetics of Etoposide To Unravel Isoform Specificity in Targeting Human Topoisomerase II", J. Chem. Inf. Model 2019 Just Accepted. Link

17. Alexandria A. Oviatt, Jissy, A. K., Elirosa Minniti, Kendra R. Vanna, Princess Onuoraha, Anna Minarini, Marco De Vivo, Neil Osheroff "Polyamine-containing Etoposide Derivatives as Poisons of Human Type II Topoisomerases: Differential Effects on Topoisomerase II Alpha and II Beta Biorg. Med. Chem. Lett. 2018. Link

16. Jissy, A. K.; Van Vuong, Q.; Kubillus, M.; Kranz, J.; T. Mast; Niehaus, T. A.; S.Irle, Elstner, M. "Parametrization and Benchmark of the Range Separated LC-DFTB2 Method for Organic Molecules" J. Comput. Theor. Chem., 2018 14, 115. (JAK and VVQ contributed equally) Link

15. Gruden, M.; Andjeklovic, L.; Jissy, A. K.; Stepanovic, S.; Zlatar, M.; Cui, Q.; Elstner, M. "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules" J. Comp. Chem., 2017, 38, 2171. Link

14. Min, Z.; Jissy, A. Kuriappan; Waller, M. P. "Toward more efficient density-based adaptive QM/MM 2 methods" Int. J. Quantum Chem., 2016 117, e25336. Link

13. Scharf, P.; Jissy, A. K.; Waller, M. P.; Müller, J. "Sequence-Dependent Duplex Stabilization upon Formation of a Metal-Mediated Base Pair" Chemistry, 2016, 22, 295. Link

12. Jissy, A. K.; Datta, A. "Design and Applications of Noncanonical DNA Base Pairs" J. Phys. Chem. Lett. (Perspective), 2014, 5, 154. Link

11. Jissy, A. K.; Sanjay, K. M.; Datta, A. "Reactivity of Gemanones: Far Apart from Ketones - A Computational Study" RSC Adv., 2013, 3, 24321.

10. Jissy, A. K.; Datta, A. "Can Arsenates Replace Phosphates in Nature? A Computational Study" J. Phys. Chem. B, 2013, 117, 8340.Link

9. Jissy, A. K.; Datta, A. "What Stabilizes the LinPn Inorganic Double Helices?" J. Phys. Chem. Lett., 2013, 4, 1018. Link

8. Jissy, A. K.; Sukanya, K.; Datta, A. "Molecular Switching Behavior in Isosteric DNA Base Pairs" Chem. Phys. Chem., 2013, 14, 1219. Link

7. Jissy, A. K.; Datta, A. "Effect of External Electric Field on H-Bonding and Pi-Stacking Interactions in Guanine Aggregates" Chem. Phys. Chem., 2012, 13, 4163.Link

6. Jissy, A. K.; Ashik, U. P. M.; Datta, A. "Nucleic Acid G-quartets: Insights into Diverse Patterns and Optical Properties" J. Phys. Chem. C, 2011, 115, 12530. [Selected for Cover Page of the J. Phys. Chem. C, June 30 issue] Link

5. Jissy, A. K.; Ramana, J. H. V.; Datta, A. "Pi-stacking Interactions between G-quartets and Circulenes: A Computational Study" J. Chem. Sci. 2011, 123, 891. [Invited contribution in the journal’s Special Issue celebrating the International Year of Chemistry (IYC) 2011] Link

4. Jissy, A. K.; Datta, A. "Isophlorin Derivatives: Structures and Materials for n-Channel Organic Semiconductors" as a chapter in "Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation", IOS Press 94, 2011. Link

3. L. Rajith; Jissy, A. K.; K. G. Kumar; Datta, A. "A Mechanistic Study for the Facile Oxidation of Trimethoprim on Manganese Porphyrin Incorporated Glassy Carbon Electrode" J. Phys. Chem. C, 2011, 115, 21858.Link

2. Jissy, A. K.; Datta, A. "Designing Molecular Switches Based on DNA-Base Mispairing" J. Phys. Chem. B, 2010, 114, 15311. Link

1. Jissy, A. K.; Datta, A. "Isophlorin Derivatives: Structures and Materials for n-Channel Organic Semiconductors" J. Comput. Meth. Sci. Eng. 2010, 10, 189. Link