Publications

S. Zhang, A. E. Rowberg, S. Kang and J. B. Varley, "First-principles evaluation of proton hopping in tetrahedral oxide motifs", submitted (2026).

A. Ghaffar, S. Zhang, L.F. Wan, K. Saritas, F. A. Reboredo and J. T. Krogel, "Many-body benchmark of electronic charge and spin densities for Li1−xNiO2", submitted (2026).

S. Yuan, S. E. Weitzner, W. Jeong, S. Zhang, B. Wang, L. Feng, J. L. Kaufman, K. Kim, Y. Qi and L.F. Wan, "Modeling single-crystal battery materials: from fundamental understanding to performance evaluation", https://doi.org/10.1021/acs.chemrev.5c00360 (2026).

S. Zhang, W. Sun, E.G. Lomeli, W. Jeong, S.E. Weitzner, L.F. Wan, “Benchmarking density functional theory methods for efficient calculations of a strongly correlated LiNiO2 system”, ACS Appl. Energy Mater., 8, 13, 9110-9120 (2025).

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 interphase studies in high energy density lithium-ion batteries”, Energy Storage Mater. 80, 104368 (2025).

S. Zhang, A.E. Rowberg, T. Ogitsu, T.A. Pham, J.B. Varley, “Electron-phonon renormalization in the proton-conducting electrolyte BaZrO3 and its implications for high-temperature electrolysis”, PRX Energy 4, 013013 (2025).

M. Feng, J. Li, S. Zhang, A. Pofelski, R.E. Hage, C. Klewe, A. N’diaye, P. Shafer, Y. Zhu, G. Galli, I. Schuller, Y. Takamura, “Hydrogen-induced topotactic phase transformations of cobaltite thin films”, J. Phys. Chem. C 128, 17124-17133 (2024). 

S. Zhang and G. Galli, “Metallic interface between two insulating phases of La1-xSrxCoO3-d”, Chem. Mater. 36, 2096-2105 (2024).

A. Hilbrands†, S. Zhang†, C. Zhou, G. Melani, D. H. Wi, D. Lee, Z. Xi, A. R. Head, M. Liu, G. Galli and K.S. Choi, “Impact of varying the photoanode/catalyst interfacial composition on solar water oxidation: the case of BiVO4(010)/FeOOH photoanodes”, J. Am. Chem. Soc. 145, 23639-23650 (2023).

 Y. Yuan†, Y. Yang†, K. Meihaus, S. Zhang, X. Ge, W. Zhang, R. Faller, J. Long and G. Zhu, “Selective scandium ion capture via coordination templating in a covalent organic framework”, Nat. Chem. 15, 1599-1606 (2023).

S. Zhang, I. Chiu, M. Lee, B. Gunn, M. Feng, T. Park, P. Shafer, A. N’Diaye, F. Rodolakis, S. Ramanathan, A. Frano, I. Schuller, Y. Takamura and G. Galli, “Determine the oxygen stoichiometry of cobaltite thin films”, Chem. Mater. 34, 2076-2084 (2022).

I. Chiu, M. Lee, S. Cheng, S. Zhang, L. Heki, Z. Zhang, Y. Mohtashami, P. Lapa, M. Feng, P. Shafer, A. Mehta, J. Schuller, G. Galli, S. Ramanathan, Y. Zhu, I. Schuller, Y. Takamura, “Cation and anion topotactic transformations in cobaltite thin films leading to Ruddlesden-Popper phases”, Phys. Rev. Mater. 5, 064416 (2021).

S. Zhang, H. Vo and G. Galli, “Predicting the onset of metal-insulator transitions in transition metal oxides—a first step in designing neuromorphic devices”, Chem. Mater. 33, 3187-3195 (2021).

H. Vo†, S. Zhang†, W. Wang† and G. Galli, “Lessons learned from first-principles calculations of transition metal oxides”, J. Chem. Phys. 154, 174704 (2021). (†: equal contribution).

S. Zhang, G. Galli, "Understanding the metal-to-insulator transition in LaxSr1-xCoO3-d and its applications for neuromorphic computing",  npj Comput. Mater. 6, 170 (2020). 

A.E. Lindberg, W. Wang, S. Zhang, G. Galli and K.S. Choi, "Can a PbCrO4 photoanode perform as well as isoelectronic BiVO4?", ACS appl. Energy Mater. 3(9), 8658-8666 (2020).

Y. Yang, D. Deng, S. Zhang, Q. Meng, Z. Li, Z. Wang, H. Sha, R. Faller, Z. Bian, X. Zou, G. Zhu and Y. Yuan et al., “Porous organic frameworks featured by distinct confining fields for the selective hydrogenation of biomass-derived ketones”, Adv. Mater. 32, 1908243 (2020).

S. Zhang, Y. Huang, G. Tetiker, S. Srirman, A. Paterson and R. Faller, “Computational modelling of atomic layer etching of chlorinated germanium surfaces by argon”, Phys. Chem. Chem. Phys. 21, 5898-5902 (2019).

A. Bokov, S. Zhang, S. J. Dillon, L. Feng, R. Faller and R. Castro, “Energetic design of grain boundary networks for toughening of nanocrystalline oxides”, J. Eur. Ceram. Soc. 38, 4260-4267 (2018).

H. Sha, S. Zhang and R. Faller, “Molecular investigation of gas adsorption, separation, and transport on carbon nanoscrolls: A combined grand canonical Monte Carlo and molecular dynamics study”, Carbon 132, 401-410 (2018).

S. Zhang, H. Sha, R. Castro and R. Faller, “Atomistic modeling of La3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia”, Phys. Chem. Chem. Phys. 20, 13215-13223 (2018). (selected as hot papers).

 S. Zhang, E. Yu, S. Gates, W. Cassata, J. Makel, A. Thron, C. Bartel, A. Weimer, R. Faller, P. Stroeve and J. Tringe, “Helium interactions with alumina formed by atomic layer deposition show potential for mitigating problems with excess helium in spent nuclear fuel”, J. Nucl. Mater. 499, 301-311 (2017).

S. Zhang, M. Pérez-Page, K. Guan, E. Yu, J. Tringe, R. Castro, R. Faller and P. Stroeve, “Response to extreme temperatures of mesoporous silica MCM-41: porous structure transformation simulation and modification of gas adsorption properties”, Langmuir 32, 11422-11431 (2016).

M. Perez-Page, J. Makel, K. Guan, S. Zhang, J. Tringe, R. Castro and P. Stroeve, “Gas adsorption properties of ZSM-5 zeolites heated to extreme temperatures”, Ceram. Int. 42, 15423-15431 (2016).

P. Yang, L. Zhou, S. Zhang, W. Shen et al., “Facile synthesis and photoluminescence mechanism of graphene quantum dots”, J. Appl. Phys. 116, 244306 (2014).

S. Zhang, X. Wang, H. Liu and W. Shen, “Controllable light-induced conic structures in silicon nanowire arrays by metal-assisted chemical etching”, Nanotechnology 25, 025602 (2014).

S. Zhang, H. Sha, E. Yu, M. P. Page, R. Castro, P. Stroeve, J. Tringe and R. Faller, “Computational and experimental studies on novel materials for fission gas capture”, Proceedings of the 18th International Conference on Environmental Degradation of Materials in Nuclear Power Systems–Water Reactors (pp. 1039-1050). Springer, Cham, 2019.