Ivan Popov

  1. Assistant Professor
Email Addressivan.popov@wsu.edu
LocationTroy 226


Google Scholar


In my group we perform computational modeling of geometric and electronic structures of molecular compounds and periodically extended materials, from main group to heavy elements, for applications in energy storage, catalysis, and nuclear separation chemistry. Our research involves computational design of novel species, characterization of their properties, deciphering chemical bonding interactions and spectroscopic signatures of various chemical systems. In some of the projects we work in close collaboration with world-class experimentalists in order to validate our theoretical predictions and/or characterize their experimental observations from a computational standpoint and rationally design chemical species with improved characteristics. Currently, there are three research directions outlined in my group:

  1. Computational design of charge carriers for redox flow battery applications

    Although lithium ion batteries tend to dominate the headlines, grid-scale energy storage will be served by a variety of technologies depending on the time period of service. For several decades, one technology attractive for >4 h of discharge is the redox flow battery (RFB). In contrast to secondary batteries, in which the energy is stored within stationary electrodes, RFBs store and release energy from a redox reaction between soluble chemical species, called redox carriers. Efforts to develop more efficient charge carriers have mostly been empirical, with limited attempts toward the rational design of structural, electronic, and other RFB-relevant properties. In my group, we focus on the computational development of more affordable and efficient RFBs to meet the world’s growing energy storage demands. Understanding the fundamental factors from a molecular level may potentially provide guidance for the next-generation RFBs with higher energy density, stability, solubility, and other RFB relevant characteristics.

  2. Modeling of electronic structures of lanthanide (Ln) and actinide (An) molecular complexes in relation to their chemical, magnetic and spectroscopic properties.

    While the bonding in d-transition metal organometallic compounds has been studied extensively at virtually all levels of experimental sophistication and computational complexity, only recently have researchers begun to examine rigorously the bonding in f-element analogs, and their correlations with molecular properties. It was previously shown that the participation of f-electrons in the bonding has a noticeable effect on reactivity. For example, presence of 5f-orbitals in actinides can promote different reactivity patterns from those of transition metal complexes by lowering the energies of transition states and intermediates along the reaction pathway. Recognizing and quantifying the An–ligand and Ln–ligand interactions through accurate quantum-mechanical calculations represents an important avenue, which may facilitate understanding of the molecular properties from the bonding perspective. In my group, we are interested in the computational design of novel Ln and An complexes based on the bonding-property relations, with a particular emphasis placed on f-electrons participating in M–L interactions that could affect reactivity.

  3. Analysis of the electronic structures of gas-phase and condensed-phase clusters exhibiting unprecedented geometric, electronic, and magnetic properties.

    Understanding how the addition of atoms one by one leads to the transition from a single atom to a diatomic molecule to atomic clusters and finally to the formations of bulk solid-state allotropes is a dream of many chemists. This understanding will help us design new tailorable materials with ever unusual structures and other physical and chemical properties. In my group, we are interested in answering fundamental questions, such as why a specific cluster adopts a certain geometry, what makes it stable and how to computationally design clusters with tailored properties. Our research is supported by experimental groups dealing with short-lived clusters observed in a molecular beam through photoelectron spectroscopy experiments as well as with more stable clusters made and characterized in a condensed phase.


Selected Publications

  • Y.-H. Xu, N. V. Tkachenko, I. A. Popov, L. Qiao, A. Muñoz-Castro, A. I. Boldyrev, Z.-M. Sun “Ternary Aromatic and Antiaromatic Clusters Stemmed from a hypho-Zintl Precursor [Sn2Sb5]3-Nat. Commun. 2021, 12, 4465.
  • N. Bessen, I. A. Popov, C. Heathman, T. Grimes, P. Zalupski, L. Moreau, K. Smith, C. Booth, R. Abergel, E. R. Batista, P. Yang, J. Shafer, “Complexation of Lanthanides and Heavy Actinides with Aqueous Sulfur Donating Ligands” Inorg. Chem. 2021, 60, 9, 6125–6134.
  • S. Sharma, S. Maurya, I. A. Popov, G. A. Andrade, B. L. Davis, R. Mukundan, N. L. Smythe, J. C. Gordon, E. R. Batista, P. Yang “Iron-Iminopyridine Complexes as Charge Carriers for Non-Aqueous Redox Flow Battery Applications” Energy Storage Mater. 2021, 37, 576–586.
  • G. A. Andrade, I. A. Popov, C. R. Federico, P. Yang, E. R. Batista, R. Mukundan, B. L. Davis “Expanding the Potential of Redox Carriers for Flow Battery Applications” J. Mater. Chem. A 2020, 8, 17808–17816.
  • H.-L. Xu, I. A. Popov, N. V. Tkachenko, Z.-C. Wang, A. Muñoz-Castro, A. I. Boldyrev, Z.-M. Sun “σ-Aromaticity-Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn6Ge16]4– and [Cd6Ge16]4–Angew. Chem. Int. Ed. 2020, 59, 17286–17290.
  • M. P. Kelley, I. A. Popov, J. Jung, E. R. Batista, P. Yang “δ and φ Back-Donation in AnIV Metallacycles” Nat. Commun. 2020, 11, 1558.
  • N. T. Rice, I. A. Popov, D. R. Russo, J. Bacsa, E. R. Batista, P. Yang, J. Telser, H. S. La Pierre “Design, Isolation, and Spectroscopic Analysis of a Tetravalent Terbium Complex” J. Am. Chem. Soc. 2019, 141, 13222–13233.
  • X. Dong, A. R. Oganov, A. F. Goncharov, E. Stavrou, S. Lobanov, G. Saleh, G.-R. Qian, Q. Zhu, C. Gatti, V. L. Deringer, R. Dronskowski, X.-F. Zhou, V. B. Prakapenka, Z. Konôpková, I. A. Popov, A. I. Boldyrev, H.-T. Wang “A Stable Compound of Helium and Sodium at High Pressure” Nat. Chem. 2017, 9, 440–445.
  • I. A. Popov, F.-X. Pan, X.-R. You, L.-J. Li, E. Matito, C. Liu, H.-J. Zhai, Z.-M. Sun, A. I. Boldyrev “Peculiar All-Metal σ-Aromaticity of [Au2Sb16]4− Anion in the Solid State” Angew. Chem. Int. Ed. 2016, 55, 15344–15346.
  • I. A. Popov, T. Jian, G. V. Lopez, A. I. Boldyrev, L.-S. Wang “Cobalt-Centred Boron Molecular Drums with the Highest Coordination Number in the CoB16 Cluster” Nat. Commun. 2015, 6, 8654.


  • B.S., 2011, Physical Chemistry, RUDN University, Russia, Moscow
  • Ph.D., 2017, Utah State University, Logan, UT
  • Director’s Postdoctoral Fellow, 2017, Los Alamos National Laboratory, Los Alamos, NM
  • Oppenheimer Distinguished Postdoctoral Fellow, 2018-2021, Los Alamos National Laboratory, Los Alamos, NM