Publications

Also see my Google Scholar profile (648 citations, July 2026).

1. Quantum Computations on Fusion Blanket Molten Salts
   Susanta Das, Thiago J. Pinheiro Dos Santos, Subhamoy Bhowmik, Milana Bazayeva, Zhen Li, Akhil Shajan, Danil Kaliakin, Fangchun Liang, Vyacheslav S. Bryantsev, Al Geist, Abigail McClain Gomez, Thaddeus Pellegrini, Robert Walkup, Seetharami R. Seelam, Mario Motta, Kenneth M. Merz Jr., Thomas Beck arXiv:2606.30402 (2026). doi:10.48550/arXiv.2606.30402
2. Quantum-Centric Alchemical Free Energy Calculations
   Milana Bazayeva, Zhen Li, Danil Kaliakin, Fangchun Liang, Akhil Shajan, Susanta Das, and Kenneth M. Merz Jr. J. Chem. Theory Comput. 2026, ASAP. doi:10.1021/acs.jctc.6c00526
3. Molecular Quantum Computations on a Protein
   Akhil Shajan, Danil Kaliakin, Fangchun Liang, Thaddeus Pellegrini, Hakan Doga, Subhamoy Bhowmik, Susanta Das, Antonio Mezzacapo, Mario Motta, and Kenneth M. Merz Jr. J. Chem. Theory Comput. 2026, 22, 6041. doi:10.1021/acs.jctc.6c00364
4. Protein-Ligand Free Energy Perturbation on Quantum Hardware
   Zhen Li, Milana Bazayeva, Thaddeus Pellegrini, Mario Motta, Subhamoy Bhowmik, Susanta Das, Danil Kaliakin, Fangchun Liang, Akhil Shajan, and Kenneth M. Merz Jr. arXiv:2604.09857 (2026). doi:10.48550/arXiv.2604.09857
5. Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges
   Susanta Das and Kenneth M. Merz Jr. Chem. Rev. 2025, 125, 9256. doi:10.1021/acs.chemrev.5c00259
6. Toward Quantum-Centric Simulations of Extended Molecules: Sample-Based Quantum Diagonalization Enhanced with Density Matrix Embedding Theory
   Akhil Shajan, Danil Kaliakin, Abhishek Mitra, Javier Robledo Moreno, Zhen Li, Mario Motta, Caleb Johnson, Abdullah Ash Saki, Susanta Das, Iskandar Sitdikov, Antonio Mezzacapo, and Kenneth M. Merz Jr. J. Chem. Theory Comput. 2025, 21, 6801. doi:10.1021/acs.jctc.5c00114
7. Accurate Quantum-Centric Simulations of Intermolecular Interactions
   Danil Kaliakin, Akhil Shajan, Javier Robledo Moreno, Zhen Li, Abhishek Mitra, Mario Motta, Caleb Johnson, Abdullah Ash Saki, Susanta Das, Iskandar Sitdikov, Antonio Mezzacapo, and Kenneth M. Merz Jr. Nat. Commun. Phys. 2025, 8, 396. doi:10.1038/s42005-025-02305-9
8. Molecular Gas-Phase Conformational Ensembles
   Susanta Das and Kenneth M. Merz Jr. J. Chem. Inf. Model. 2024, 64, 749. doi:10.1021/acs.jcim.3c01309
9. Rapid and Automated Ab Initio Metabolite Collisional Cross Section Prediction from SMILES Input
   Susanta Das, Laleh Dinpazhoh, Kiyoto Aramis Tanemura, and Kenneth M. Merz Jr. J. Chem. Inf. Model. 2023, 63, 4995. doi:10.1021/acs.jcim.3c00890
10. In Silico Collision Cross Section Calculations to Aid Metabolite Annotation
    Susanta Das, Kiyoto Aramis Tanemura, Laleh Dinpazhoh, Mithony Keng, Christina Schumm, Lydia Leahy, Carter K. Asef, Markace Rainey, Arthur S. Edison, Facundo M. Fernández, and Kenneth M. Merz Jr. J. Am. Soc. Mass Spectrom. 2022, 33, 750. doi:10.1021/jasms.1c00315
11. Quantum Chemistry Calculations for Metabolomics
    Ricardo M. Borges, Sean M. Colby, Susanta Das, Arthur S. Edison, Oliver Fiehn, Tobias Kind, Jesi Lee, Amy T. Merrill, Kenneth M. Merz Jr., Thomas O. Metz, Jamie R. Nunez, Dean J. Tantillo, Lee-Ping Wang, Shunyang Wang, and Ryan S. Renslow Chem. Rev. 2021, 121, 5633. doi:10.1021/acs.chemrev.0c00901
12. AutoGraph: Autonomous Graph-Based Clustering of Small-Molecule Conformations
    Kiyoto Aramis Tanemura, Susanta Das, and Kenneth M. Merz Jr. J. Chem. Inf. Model. 2021, 61, 1647. doi:10.1021/acs.jcim.0c01492
13. Metabolite Structure Assignment Using In Silico NMR Techniques
    Susanta Das, Arthur S. Edison, and Kenneth M. Merz Jr. Anal. Chem. 2020, 92, 10412. doi:10.1021/acs.analchem.0c00768
14. EnzyDock: Protein-Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes
    Susanta Das, Mor Shimshi, Keren Raz, Neta Nitoker Eliaz, Anil Ranu Mhashal, Tamar Ansbacher, and Dan T. Major J. Chem. Theory Comput. 2019, 15, 5116. doi:10.1021/acs.jctc.9b00366
15. Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical-Molecular Mechanical Simulations of Proton Transfer in DNA
    Susanta Das, Kwangho Nam, and Dan Thomas Major J. Chem. Theory Comput. 2018, 14, 1695. doi:10.1021/acs.jctc.7b00964
16. First Principles Model Calculations of the Biosynthetic Pathway in Selinadiene Synthase
    Susanta Das, Mudit Dixit, and Dan T. Major Bioorg. Med. Chem. 2016, 24, 4867. doi:10.1016/j.bmc.2016.07.002
17. Nucleoside-2',3'/3',5'-bis(thio)phosphate Antioxidants Are Also Capable of Disassembly of Amyloid Beta42-Zn(ii)/Cu(ii) Aggregates via Zn(ii)/Cu(ii)-Chelation
    Bosmat L. Hevroni, Dan T. Major, Mudit Dixit, Anil R. Mhashal, Susanta Das, and Bilha Fischer Org. Biomol. Chem. 2016, 14, 4640. doi:10.1039/C6OB00613B
18. Transition Metal Doped Aluminum Clusters: An Account of Spin
    Turbasu Sengupta, Susanta Das, and Sourav Pal J. Phys. Chem. C 2016, 120, 10027. doi:10.1021/acs.jpcc.6b00510
19. Electron Detachment and Subsequent Structural Changes of Water Clusters
    Susanta Das, Turbasu Sengupta, Achintya K. Dutta, and Sourav Pal J. Phys. Chem. A 2016, 120, 1065. doi:10.1021/acs.jpca.5b09389
20. Additive Mediated Syn-Anti Conformational Tuning at Nucleation to Capture Elusive Polymorphs: Remarkable Role of Extended Pi-Stacking Interactions in Driving the Self-Assembly
    Rupesh L. Gawade, Debamitra K. Chakravarty, Amol Kotmale, Ekta Sangtani, Pranaya V. Joshi, Awais Ahmed, Manoj V. Mane, Susanta Das, Kumar Vanka, Pattuparambil R. Rajamohanan, Vedavati G. Puranik, and Rajesh G. Gonnade Cryst. Growth Des. 2016, 16, 2416. doi:10.1021/acs.cgd.6b00204
21. Oxidative Addition of the C-I Bond on Aluminum Nanoclusters
    Turbasu Sengupta, Susanta Das, and Sourav Pal Nanoscale 2015, 7, 12109. doi:10.1039/C5NR02278A
22. Dinitrogen Activation by Silicon and Phosphorus Doped Aluminum Clusters
    Susanta Das, Sailaja Krishnamurty, and Sourav Pal J. Phys. Chem. C 2014, 118, 19869. doi:10.1021/jp505700a
23. Understanding the Site Selectivity in Small-Sized Neutral and Charged Aln Clusters Using Density Functional Theory Based Reactivity Descriptors: A Validation Study on Water Molecule Adsorption
    Susanta Das, Sailaja Krishnamurty, and Sourav Pal J. Phys. Chem. A 2013, 117, 8691. doi:10.1021/jp403109s
24. Critical Study of the Charge Transfer Parameter for the Calculation of Interaction Energy Using the Local Hard-Soft Acid-Base Principle
    Susanta Das, Sapana V. Shedge, and Sourav Pal J. Phys. Chem. A 2013, 117, 10933. doi:10.1021/jp407070h
25. Understanding the Orientation of Water Molecules Around the Phosphate and Attached Functional Groups in a Phospholipid Molecule: A DFT-Based Study
    Deepti Mishra, Susanta Das, Sailaja Krishnamurty, and Sourav Pal Molecular Simulation 2013, 39, 937. doi:10.1080/08927022.2013.783701
26. Nuclear Quantum Effects in Enzymatic Reactions
    (Book chapter) Dan T. Major, Reuven Eitan, Susanta Das, Anil R. Mhashal, and Vijay Singh Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis, Royal Society of Chemistry, 2017, Ch. 9, pp. 340-376. doi:10.1039/9781782626831-00340
27. Practical Aspects of Multiscale Classical and Quantum Simulations of Enzyme Reactions
    (Book chapter) Mudit Dixit, Susanta Das, Anil R. Mhashal, Reuven Eitan, and Dan T. Major Methods in Enzymology, 2016, 577, pp. 251-286. doi:10.1016/bs.mie.2016.05.046