Adelstein Research Group

Computational Materials Science & some Biochem. Website under construction.

We run simulations of the reactivity, structure, and properties of materials for electrochemical systems. Our primary focus has been to understand reactivity and ionic diffusion in these materials, especially solid electrolytes for all-solid-state batteries. We have extensive experience in atomic-scale simulations, including first-principles Density Functional Theory molecular dynamics and training machine learning interatomic potentials. Properties calculated at the quantum and atomic scale are then leveraged to inform meso-scale simulations of microstructure.

The codes we utilize are VASP, Quantum Espresso, and Gaussian for first-principles simulations, and LAMMPS for classical or machine learning interatomic potential simulations. We collaborate with SFSU Professor Jingjing Qiu to study oxygen evolution catalysts and hae worked with SFSU Professor Misty Kuhn to understand acetylation of lysine residues in E. Coli proteins. We have collaborated with SJSU Professor Dahyun Oh to study novel anode materials for Li-ion batteries.

We are always looking for new master’s and undergraduate research students to join the group, so please contact Professor Adelstein if interested. Qualifications are only two semesters of general chemistry and an interest in learning Python and to work on renewable energy research.

In addition, please contact Professor Adelstein if you would like a pdf of any of her papers or access to scripts used to analyze diffusion in molecular dynamics simulations. Included after the list of publications are links to posters presented by students at conferences.

Publications at SFSU

  1. B. Wang, O. K. Garcia, M. Wood, J. Ye, B. C. Wood, T. W. Heo, N. Adelstein. “Microstructure-informed analytical modeling of composite cathode for solid-state batteries” Microstructures Volume 6, Issue 1 (2026).

  2. D. Huang, S. Yuan, N. Adelstein, G. Liu, L. F. Wan, W. Tong. “Unveiling the Role of Lithium Iodide in Stabilizing Solid Interfaces in All-Solid-State Li Metal Batteries” ACS Energy Letters, 10, 9, 4553–4559(2025).

  3. S. E. Weitzner, B. Wang, N. Rampal, W. Jeong, S. Yuan, S. Zhang, G. Bucci, N. Adelstein, S. Yan, A. C. Marschilok, L. F. Wan. “Cross-scale modeling and experimental integration for advancing cathode electrolyte interfphase studies in high energy density lithium-ion batteries” Energy Storage Materials 80: 104368 (2025).

  4. K. Kim, N. Adelstein, A. Dive, A. Grieder*, S.Y. Kang, B. C. Wood, L. F. Wan. “Probing degradation at solid-state battery interfaces using machine-learning interatomic potential” Energy Storage Materials 73: 103842 (2024).

  5. J. Xiao, N. Adelstein, Y. Bi, W. Bian, J. Cabana, C. J. Cobb, Y. Cui, S. J. Dilon, M. M. Doeff, S. M. Islam, K. Leung, M. Li, F. Lin, J. Liu, H. Luo, A. C. Marschilok, Y. S. Meng, Y. Qi, R. Sahore, K. G. Sprenger, R. C. Tenent, M. F. Toney, W. Tong, L. F. Wan, C. Wang, S. E. Weitzner, B. Wu, Y. Xu. “Assessing cathode-eletrolyte interphases in batteries” Nature Energy 1-11 (2024).

  6. A. Grieder*, K. Kim, L. F. Wan, J. Chapman, B. C. Wood, N. Adelstein, “Effects of Nonequilibrium Atomic Structure on Ionic Diffusivity in LLZO: A Classical and Machine Learning Molecular Dynamics Study” The Journal of Physical Chemistry C 128 (21): 8560-8570 (2024).

  7. T. Zimmerman, R. Esquerra, Y.-H. M. Chan, A. Kulkarni, N. Adelstein, A. Albright, J. Luo, Z. Dean, S. Ahmed*, M. Phillips, S. Bianco, S. Capponi “Teaching Image Processing and Optical Engineering to University Biology Students” The Biophysicist 4 (1): 38–57 (2023).

  8. J. Qiu, *A. Moeller, *J. Zhen, *H. Yang, *L. Din, N. Adelstein, “Teaching Heterogeneous Electro- catalytic Water Oxidation with Nickel- and Cobalt- Based Catalysts using Cyclic Voltammetry and Python Simulation” The Journal of Chemical Education (ACS Editor’s pick and cover art) 100, 8, 3036–3043 (2023).

  9. K. Kim, A. Dive, *A. Grieder, N. Adelstein, S. Kang, L. Wan, and B. C. Wood, “Flexible machine- learning interactomic potential for simulating structural disordering behavior of Li7La3Zr2O12 solid electrolytes” Journal of Chemical Physics 156, 201101 (2022).

  10. *K. M. Jew, *V. T. B. Le, *K. Amaral, *A. Ta, *N. M. Nguyen, *M. Law, N. Adelstein, and M. L. Kuhn, “Investigation of the importance of protein 3D structure for assessing conservation of lysine acetylation sites in protein homologs” Frontiers in Microbiology 12:805181 (2022).

  11. P.E. Weng, A. Gooyandeh, M. Tariq, T. Li, A. Godara, J. Valenzuela, S. Mancini, S.M.T. Yeung, R. Sosa, D. R. Wagner, R. Dhall, N. Adelstein, K. Kao, D. Oh “Microbe-Assisted Nanocomposite Anodes for Aqueous Li-ion batters” ACS Applied Materials & Interfaces 13(33) 39195-39204 (2021).

  12. T. W. Heo, *A. Grieder, B. Wang, M. Wood, T. Hsu, S. A. Akhade, L. Wan, L.Q. Chen, N. Adel- stein, and B. C. Wood, “Microstructural impacts on the ionic conductivity of oxide-based solid electrolytes: A combined atomistic-mesoscale approach” npj Computational Materials 7 (214) (2021).

  13. *Z. Mehmedovi`c, *V. Wei, *A. Grieder, P. Shea, B. C. Wood, N. Adelstein, “Impacts of vacancy- induced polarization and distortion on diffusion in solid electrolyte Li3OCl” Philosophical Transactions of the Royal Society A. 379 (2211): 20190459 (2021).

  14. B. C. Wood, J. B. Varley, K. E. Kweon, P. Shea, *A. T. Hall, *A. Grieder, *M. Ward, *V. P. Aguirre, *D. Rigling, *E. Lopez Ventura, *C. Stancill, and N. Adelstein, “Paradigms of frustration in superionic solid electrolytes” Philosophical Transactions of the Royal Society A. 379 (2211): 20190467 (2021).

  15. P. Pennings, *M. M. Banuelos, *F. L. Catalan, *V. R. Caudill, *B. Chakalov, *S. Hernandez, *J. Jones, *C. Okorie, S. Modrek, R. Rohlfs, N. Adelstein, “Ten simple rules for an inclusive summer coding program for non-CS undergraduates” PLOS Computational Biology 16 (9): e1007833 (2020).

  16. *A. Zevgolis, B. C. Wood, *Z. Mehmedovi`c, *A. Hall, *T. Alves, and N. Adelstein, “Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries” APL Materials 6, 047903 (2018).

  17. K. Kweon, J. Varley, P. Shea, N. Adelstein, P. Mehta, T. W. Heo, T. Udovic, V. Stavila, B. Wood, “Structural, chemical, and dynamical frustration: Origins of superionic conductivity in closo-borate solid electrolytes” Chemistry of Materials 29 (21), 9142-9153 (2017).

  18. N. Adelstein, D. Lee, J. DuBois, K. Ray, J. Varley, V. Lordi, “Magnetic stability of oxygen defects on the SiO2 surface” AIP Advances (2016).

  19. N. Adelstein and B. Wood, “Role of dynamically frustrated bond disorder in a Li+ superionic solid electrolyte” Chemistry of Materials 28 (20) 7218-7231 (2016).*

Pulications at LLNL and UCB

Coming soon.

Posters for your perusal

Coming soon.