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Naveen Kumar Dandu

Postdoctoral Appointee

Predicting Accurate Thermodynamic Properties of Organic Molecules Using Quantum Chemically Informed Machine Learning


Naveen Dandu received his PhD in Chemistry under the supervision of Prof. Svetlana Kilina from North Dakota State University in Dec 2016. He did his postdoc at University of Nevada, Reno with Dr. Samuel Odoh  from 2017 to 2019, prior to joining Argonne National Lab. Currently, Dr. Dandu is working with Dr. Curtiss and Dr. Assary, conducting research in collaboration with Joint Center of Electric Energy Storage (JCESR).

  • Research Interests
    • Machine learning for predicting accurate thermodynamic properties of large molecules
    • Understanding the electrochemistry in lithium ion and beyond lithium ion batteries for energy storage
    • Catalytic small-molecule activation using DFT
    • Studying the effect of mutliconfiguration character in transition metal complexes



  1. Dandu, N., Ward, L., Assary, R., Narayanan, B., Foster, I. and Curtiss, L. A. Quantum Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-Hydrogen Atoms. The Journal of Physical Chemistry 2020, 124(28), 5804–5811.
  2. Zhang, C., Dandu, N., Rastegar, S., Misal, S. N., Hemmat, Z., Ngo, A. T., Curtiss, L. A., Salehi‐Khojin, A., A Comparative Study of Redox Mediators for Improved Performance of Li–Oxygen Batteries. Advanced Energy Materials 2020, 2000201.
  3. Adeyiga, O.; Suleiman, O., Dandu, N. and Odoh, S. Ground-state actinide chemistry with scalar-relativistic multiconfiguration pair-density functional theory. Journal of Chemical Physics 2019 151(13), 134102-11.
  4. Panthi, D.; Adeyiga, O.; Dandu, N. and Odoh, S. Nitrogen Reduction by Multimetallic trans-Uranium Actinide Complexes: A Theoretical Comparison of Np and Pu to U. Inorganic chemistry 2019 58(10), 6731-6741.
  5. Dandu, N.; Adeyiga, O.; Panthi, D. and Odoh, S. Spin-State Splitting Energies of d5, d6 and d7 Transition Metal Complexes: Influence of Exchange-Correlation Density Functional, Scalar-Relativity, Geometry and Second-Coordination Sphere Ligands. Journal of Chemical Theory and Computation 2019 (Submitted).
  6. Dandu, N.; Adeyiga, O.; Panthi, D.; Bird, S. and Odoh, S. Performance of Density Functional Theory for Describing Hetero-metallic Active-Site Motifs for Methane-to-Methanol Conversion in Metal-Exchanged Zeolites. Journal of Computational Chemistry 2018 39 (32), 2667-2678.
  7. Pokhodnya, K; Anderson, K; Kilina, S.; Dandu, N. and Boudjouk, P. Mechanism of Charged, Neutral, Mono-and Polyatomic Donor Ligand Coordination to Perchlorinated Cyclohexasilane (Si6Cl12). The Journal of Physical Chemistry A 2018, 122(16), 4067-4075.
  8. Dandu, N.; Reed, J. A. and Odoh, S. O. Performance of Density Functional Theory for Predicting Methane-to-Methanol Conversion by a Tri-Copper Complex. J. Phys. Chem. C. 2018, 122(2), 1024-1036.
  9. Koh, W; Dandu, N.; Fidler, A. F; Klimov, V. I; Pietryga, J. M and Kilina, S. Thickness-Controlled Quasi-Two-Dimensional Colloidal PbSe Nanoplatelets. Journal of the American Chemical Society 2017, 139(6), 2152-2155.
  10. Dandu, N.; Tretiak, S; Kilina, S and Kilin, D. Through space and through bridge channels of charge transfer at pn nano-junctions: A DFT study. Chemical Physics 2016, 481, 144-156.
  11. Miller, J. B.; Dandu, N.; Velizhanin, K. A.; Anthony, R. J.; Kortshagen, U. R.; Kroll, D. M.; Kilina, S. and Hobbie, E. K. Enhanced Luminescent Stability through Particle Interactions in Silicon Nanocrystal Aggregates. ACS Nano 2015, 9 (10), 9772-9782.
  12. Liu, R.; Dandu, N.; McCleese, C.; Li, Y; Lu, T.; Li, H.; Yost, D.; Wang, C.; Kilina, S.; Burda, C.; Sun, W. Influence of a Naphthaldiimide Substituent at the Diimine Ligand on the Photophysics and Reverse Saturable Absorption of PtII Diimine Complexes and Cationic IrIII Complexes. European Journal of Inorganic Chemistry 2015, 31, 5241-5253.
  13. Li, Y.; Dandu, N.; Liu, R.; Kilina, S. and Sun, W. Synthesis and Photophysics of Reverse Saturable Absorbing Heteroleptic Iridium(iii) Complexes Bearing 2-(7-R-Fluoren-2′-yl)pyridine Ligands. Dalton Transactions 2014, 43, 1724-1735.
  14. Liu, R.; Dandu, N.; Chen, J.; Li, Y.; Li, Z.; Liu, S.; Wang, C.; Kilina, S.; Kohler, B. and Sun, W. Influence of Different Diimine (N ^ N) Ligands on the Photophysics and Reverse Saturable Absorption of Heteroleptic Cationic Iridium(III) Complexes Bearing Cyclometalating 2-{3-[7-(Benzothiazol-2-Yl)fluoren-2-Yl]phenyl}pyridine (C ^ N) Ligands. The Journal of Physical Chemistry C 2014, 118, 23233–23246.
  15. Velizhanin, K. A.; Dandu, N. and Solenov, D. Electromigration of Bivalent Functional Groups on Graphene. Physical Review B 2014, 89, 155414(1-16).
  16. Li, Y.; Dandu, N.; Liu, R.; Li, Z.; Kilina, S. and Sun, W. Effects of Extended Π-Conjugation in Phenanthroline (N ∧ N) and Phenylpyridine (C ^ N) Ligands on the Photophysics and Reverse Saturable Absorption of Cationic Heteroleptic Iridium(III) Complexes. The Journal of Physical Chemistry C 2014, 118, 6372–6384.
  17. Li, Y.; Dandu, N.; Liu, R.; Hu, L.; Kilina, S. and Sun, W. Nonlinear Absorbing Cationic Iridium(III) Complexes Bearing Benzothiazolylfluorene Motif on the Bipyridine (N∧N) Ligand: Synthesis, Photophysics and Reverse Saturable Absorption. ACS Applied Materials & Interfaces 2013, 5, 6556–6570.
  18. Kilina, S.; Dandu, N.; Batista, E. R.; Saxena, A.; Martin, R. L.; Smith, D. L. and Tretiak, S. Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers. The Journal of Physical Chemistry Letters 2013, 4, 1453–1459.
  19. Liu, R.; Dandu, N.; Li, Y.; Kilina, S. and Sun, W. Synthesis, Photophysics and Reverse Saturable Absorption of Bipyridyl Platinum(ii) Bis(arylfluorenylacetylide) Complexes. Dalton Transactions 2013, 42, 4398-4409.
  20. Subrahmanyam, M.; Boule, P.; Valluri, D. K.; Dandu, N.; Sancelme, M.; and Rachel, A. Pumice stone supported titanium dioxide for removal of pathogen in drinking water and recalcitrant in wastewater. Solar Energy 2008, 82, 1099-1106.