Publication list

Please cite the following paper, if you use supercell program:

Okhotnikov, K., Charpentier, T., & Cadars, S. (2016). Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals. Journal of Cheminformatics, 8(1), 17. View article

Papers which use/cite supercell program.

The list below is not updated regularly. Please use scientific DB sites, if you would like to find recent citations:

Open access
Commercial:
- Web of Science
- Scopus

If you would like to include your paper here, please contact me. It will be awesome, if you can supply raw data to use it as supercell examples.

2017 and earlier

Salager, E., Sarou-Kanian, V., Sathiya, M., Tang, M., Leriche, J.-B., Melin, P., … Tarascon, J.-M. (2014). Solid-State NMR of the Family of Positive Electrode Materials Li₂Ru_1-ySn_yO₃ for Lithium-Ion Batteries. Chemistry of Materials, 26(24), 7009–7019. View article
Okhotnikov, K. (2016). Comment on “Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids”, View article
Fischer, M., & Angel, R. J. (2017). Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations. The Journal of Chemical Physics, 146(17), 174111. View article
Cadars, S., Ahn, N. H., Okhotnikov, K., Shin, J., Vicente, A., Hong, S. B., & Fernandez, C. (2017). Modeling short-range substitution order and disorder in crystals: Application to the Ga/Si distribution in a natrolite zeolite. Solid State Nuclear Magnetic Resonance, 84, 182–195. View article, Check example
Hong, S. U., Singh, S. P., Pyo, M., Park, W. B., & Sohn, K.-S. (2017). Density functional theory calculations for the band gap and formation energy of Pr_4−xCa_xSi₁₂O_3+xN_18−x; a highly disordered compound with low symmetry and a large cell size. Phys. Chem. Chem. Phys., 19(25), 16702–16712. View article
Kim, J. (2017). The Role of Auxiliary Alkali Metal Ions on Scheelite Structure Double Molybdate and Tungstate Phosphors. Inorganic Chemistry, 56(14), 8078–8086. View article
Sharma, R. & Maharjan S. (2017). First Principle Calculation of Lattice Constants for Generalised Quasirandom Structures of Ingan Alloy, IJSR, 6(6) 1817, View article
M. Dieb, T., Ju, S., Yoshizoe, K., Hou, Z., Shiomi, J., & Tsuda, K. (2017). MDTS: automatic complex materials design using Monte Carlo tree search. Science and Technology of Advanced Materials, 18(1), 498–503. View article
Fernandez-Carrion, A. J., Al Saghir, K., Veron, E., Becerro, A. I., Porcher, F., Wisniewski, W., … Allix, M. (2017). Local Disorder and Tunable Luminescence in Sr_1–x/2Al_2–xSi_xO₄ (0.2 ≤ x ≤ 0.5) Transparent Ceramics. Inorganic Chemistry, 56(23), 14446–14458. View article

2018

Rakhmatullin, A., Boča, M., Mlynáriková, J., Hadzimová, E., Vasková, Z., Polovov, I. B., & Mičušík, M. (2018). Solid state NMR and XPS of ternary fluorido-zirconates of various coordination modes. Journal of Fluorine Chemistry, 208, 24–35. View article
Sicolo, S., Kalcher, C., Sedlmaier, S. J., Janek, J., & Albe, K. (2018). Diffusion mechanism in the superionic conductor Li₄PS₄I studied by first-principles calculations. Solid State Ionics, 319, 83–91. View article
M. Dieb, T., Hou, Z., & Tsuda, K. (2018). Structure prediction of boron-doped graphene by machine learning. The Journal of Chemical Physics, 148(24), 241716. View article
Juarez-Perez, E. J., Ono, L. K., Maeda, M., Jiang, Y., Hawash, Z., & Qi, Y. (2018). Photodecomposition and thermal decomposition in methylammonium halide lead perovskites and inferred design principles to increase photovoltaic device stability. Journal of Materials Chemistry A, 6(20), 9604–9612. View article
Kim, J., Tahara, D., Miura, Y., & Kim, B. G. (2018). First-principle calculations of electronic structures and polar properties of (κ, ε)-Ga₂O₃. Applied Physics Express, 11(6), 061101. View article
Onuma, T., Ono, M., Ishii, K., Kaneko, K., Yamaguchi, T., Fujita, S., & Honda, T. (2018). Impact of local arrangement of Mg and Zn atoms in rocksalt-structured Mg_xZn_1−xO alloys on bandgap and deep UV cathodoluminescence peak energies. Applied Physics Letters, 113(6), 061903. View article
Lotfi, S., Oliynyk, A. O., & Brgoch, J. (2018). Polyanionic Gold–Tin Bonding and Crystal Structure Preference in REAu_1.5Sn_0.5 (RE = La, Ce, Pr, Nd). Inorganic Chemistry, 57(17), 10736–10743. View article
Hoedl, M. F., Makagon, E., Lubomirsky, I., Merkle, R., Kotomin, E. A., & Maier, J. (2018). Impact of point defects on the elastic properties of BaZrO₃: Comprehensive insight from experiments and ab initio calculations. Acta Materialia, 160, 247–256. View article
Han, U., Park, W. B., Singh, S. P., Pyo, M., & Sohn, K.-S. (2018). Determination of Possible Configurations for Li_0.5CoO₂ a Delithiated Li-Ion Battery Cathodes via DFT Calculation Coupled with a Multi-Objective Non-Dominated Sorting Genetic Algorithm (NSGA-III). Physical Chemistry Chemical Physics, 20(41), 26405–26413. View article
Loh, J. Y. Y., & Kherani, N. P. (2018). Photodegradation Activity of Sputtered Indium Oxide and Suboxide Thin Films on Rhodamine-B Dye. The Journal of Physical Chemistry C, 122(42), 24120–24128. View article
Naveen, N., Park, W. B., Singh, S. P., Han, S. C., Ahn, D., Sohn, K.-S., & Pyo, M. (2018). KCrS₂ Cathode with Considerable Cyclability and High Rate Performance: The First K + Stoichiometric Layered Compound for Potassium-Ion Batteries. Small, 14(49), 1803495. View article
Saleev, V. A., & Shipilova, A. V. (2018). Ab initio modeling of band gaps of cesium lead halide perovskites depending on the dopant amount. Journal of Physics: Conference Series, 1096, 012115. View article

2019

Kim, N., Perry, N. H., & Ertekin, E. (2019). Atomic Modeling and Electronic Structure of Mixed Ionic-Electronic Conductor SrTi_1−xFe_xO_3−x/2+δ Considered as a Mixture of SrTiO₃ and Sr₂Fe₂O₅. Chemistry of Materials, 31(1), 233–243. View article
Fischer, M. (2019). Local Environment and Dynamic Behavior of Fluoride Anions in Silicogermanate Zeolites: A Computational Study of the AST Framework. The Journal of Physical Chemistry C, 123(3), 1852–1865. View article
Son, S., Newton, A. G., Jo, K., Lee, J., & Kideok, D. (2019). Manganese speciation in Mn-rich CaCO₃ : a density functional theory study. Geochimica et Cosmochimica Acta, 248, 231–241. View article
Alvarado, J., Schroeder, M. A., Pollard, T. P., Wang, X., Lee, J. Z., Zhang, M., … Xu, K. (2019). Bisalt ether electrolytes: a pathway towards lithium metal batteries with Ni-rich cathodes. Energy & Environmental Science, 12(2), 780–794. View article
Zolotarev, P., Nekrasova, N., Golov, A., & Eremin, R. (2019). A combined DFT/topological analysis approach for modeling disordered solid electrolytes. EPJ Web of Conferences, 201, 02005. View article
Zolotarev, P., & Eremin, R. (2019). Comparative analysis of DFT-vdW vs. Coulomb energies for configurational space of layered cathode material at different delithiation levels. EPJ Web of Conferences, 201, 02004. View article
Klar, P. B., Etxebarria, I., & Madariaga, G. (2019). Characterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullite. Acta Crystallographica Section A Foundations and Advances, 75(2), 260–272. View article
Watanabe, E., Zhao, W., Sugahara, A., Mortemard de Boisse, B., Lander, L., Asakura, D., … Yamada, A. (2019). Redox-Driven Spin Transition in a Layered Battery Cathode Material. Chemistry of Materials, 31(7), 2358–2365. View article
Loganathan, N., Bowers, G. M., Ngouana Wakou, B. F., Kalinichev, A. G., Kirkpatrick, R. james, & Yazaydin, A. O. (2019). Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling. Physical Chemistry Chemical Physics, 21(13), 6917–6924. View article
Zhang, F., Wang, H.-W., Tominaga, K., Hayashi, M., & Sasaki, T. (2019). Terahertz Fingerprints of Short-Range Correlations of Disordered Atoms in Diflunisal. The Journal of Physical Chemistry A, 123(21), 4555–4564. View article
Li, W., Asl, H. Y., Xie, Q., & Manthiram, A. (2019). Collapse of LiNi_1-x-yCo_xMn_yO₂ Lattice at Deep Charge Irrespective of Nickel Content in Lithium-Ion Batteries. Journal of the American Chemical Society, 141(13), 5097–5101. View article
Dieb, T. M., Ju, S., Shiomi, J., & Tsuda, K. (2019). Monte Carlo tree search for materials design and discovery. MRS Communications, 1–5. View article
De Lile, J. R., Lee, S. Y., Kim, H.-J., Pak, C., & Lee, S. G. (2019). First-principles study of the effect of compressive strain on oxygen adsorption in Pd/Ni/Cu-alloy-core@Pd/Ir-alloy-shell catalysts. New Journal of Chemistry, 43(21), 8195–8203. View article
Moradabadi, A., & Kaghazchi, P. (2019). Defect chemistry in cubic Li_6.25Al_0.25La₃Zr₂O₁₂ solid electrolyte: A density functional theory study. Solid State Ionics, 338, 74–79. View article
Wang, T., Qiu, W., Feng, Q., Huang, K., Zhao, X., Bao, Q., … Liu, J. (2019). The critical role of oxygen-evolution kinetics in the electrochemical stability of oxide superionic conductors. Journal of Materials Chemistry A, 7(28), 17008–17013. View article
Hussain, F., Li, P., & Li, Z. (2019). Theoretical Insights into Li-Ion Transport in LiTa₂PO₈. The Journal of Physical Chemistry C, 123(32), 19282–19287. View article
Mansouri Tehrani, A., Oliynyk, A. O., Rizvi, Z., Lotfi, S., Parry, M., Sparks, T. D., & Brgoch, J. (2019). Atomic substitution to balance hardness ductility and sustainability in molybdenum tungsten borocabide. Chemistry of Materials, 31(18), 7696–7703. View article
Finley, E., Gaultois, M. W., & Brgoch, J. (2019). Unlocking the key to persistent luminescence with X-ray absorption spectroscopy: A local structure investigation of Cr-substituted spinel-type phosphors. Physical Chemistry Chemical Physics, 21(35), 19349–19358. View article
Edalati, K., Fujita, I., Takechi, S., Nakashima, Y., Kumano, K., Razavi-Khosroshahi, H., … Horita, Z. (2019). Photocatalytic activity of aluminum oxide by oxygen vacancy generation using high-pressure torsion straining. Scripta Materialia, 173, 120–124. View article
Qiu, W., Li, Z., Chen, K., Li, C., Liu, J., & Zhang, W. (2019). Stabilizing Low-coordinated O-ions to Operate Cationic and Anionic Redox Chemistry of Li-ion Battery Materials. ACS Applied Materials & Interfaces, 11(41), 37768–37778. View article
Saleev, V., & Shipilova, A. (2019). Ab initio study of optical and bulk properties of cesium lead halide perovskite solid solutions. Modern Physics Letters B, 33(31), 1950386. View article
Papi, H., Favre, V. Y., Ahmadvand, H., Alaei, M., Khondabi, M., Sheptyakov, D., … Rønnow, H. M. (2019). Magnetic and structural properties of Ni-substituted magnetoelectric ${Co}_{4} {Nb}_{2} O_{9}$ Physical Review B, 100(13), 134408. View article
Gautam, A., Sadowski, M., Prinz, N., Eickhoff, H., Minafra, N., Ghidiu, M., … Zeier, W. G. (2019). Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li₆PS₅Br. Chemistry of Materials, 31(24), 10178–10185. View article View preprint
Mao, M., Luo, C., Pollard, T. P., Hou, S., Gao, T., Fan, X., … Wang, C. (2019). A Pyrazine-Based Polymer for Fast-Charge Batteries. Angewandte Chemie International Edition, 58(49), 17820–17826. View article
Eremin, R. A., Zolotarev, P. N., Golov, A. A., Nekrasova, N. A., & Leisegang, T. (2019). Ionic Transport in Doped Solid Electrolytes by Means of DFT Modeling and ML Approaches: A Case Study of Ti-Doped KFeO₂. The Journal of Physical Chemistry C, 123(49), 29533–29542. View article
Alfaruqi, M. H., Islam, S., Lee, J., Jo, J., Mathew, V., & Kim, J. (2019). First principles calculations study of α-MnO₂ as a potential cathode for Al-ion battery application. Journal of Materials Chemistry A, 7(47), 26966–26974. View article
Arjmandi, H. R., & Grieshammer, S. (2019). Defect formation and migration in Nasicon Li_1+xAl_xTi_2−x(PO₄)₃. Physical Chemistry Chemical Physics, 21(43), 24232–24238. View article

2020

Romaka, V. V., Rogl, G., Grytsiv, A., & Rogl, P. (2020). Determination of structural disorder in Heusler-type phases. Computational Materials Science, 172(July 2019), 109307. View article
Hamaguchi, M., Momida, H., & Oguchi, T. (2020). Significant role of oxygen redox reaction with O₂-release in Li-excess cation-disordered rock-salt cathodes Li_2+2xMn_1−xTi_1−xO₄: First-principles calculations. Electrochimica Acta, 330, 135286. View article
Solokha, P., Eremin, R. A., Leisegang, T., Proserpio, D. M., Akhmetshina, T., Gurskaya, A., … De Negri, S. (2020). New Quasicrystal Approximant in the Sc–Pd System: From Topological Data Mining to the Bench. Chemistry of Materials, 32(3), 1064–1079. View article
Zhang, Z., Tehrani, A. M., & Brgoch, J. (2020). Tailoring the Mechanical Properties of Earth-Abundant Transition Metal Borides via Bonding Optimization. The Journal of Physical Chemistry C, 124(8), 4430–4437. View article
Yamanaka, K., Raebiger, H., Mukai, K., & Shudo, K. (2020). Modulation of the optical absorption edge of ε- and κ- Ga₂O₃ due to Co impurities caused by band structure changes: Work function measurements and first-principle calculations. Journal of Applied Physics, 127(6), 065701. View article
Han, Z., Gui, Z., Zhu, Y. B., Qin, P., Zhang, B.-P., Zhang, W., … Liu, W. (2020). The Electronic Transport Channel Protection and Tuning in Real Space to Boost the Thermoelectric Performance of Mg_3+δSb_2-yBi_y near Room Temperature. Research, 2020, 1–12. View article
Smith Pellizzeri, T., Sanjeewa, L. D., Pellizzeri, S., McMillen, C., Garlea, V. O., Ye, F., … Kolis, J. (2020). Single crystal neutron and magnetic measurements of Rb₂Mn₃(VO₄)₂CO₃ and K₂Co₃(VO₄)₂CO₃ with mixed honeycomb and triangular magnetic lattices. Dalton Transactions, 49(14), 4323–4335. View article
Zhu, Y., Poplawsky, J. D., Li, S., Unocic, R. R., Bland, L. G., Taylor, C. D., … Frankel, G. S. (2020). Localized corrosion at nm-scale hardening precipitates in Al-Cu-Li alloys. Acta Materialia, 189, 204–213. View article
Lu, P., Qiu, W., Wei, Y., Zhu, C., Shi, X., Chen, L., & Xu, F. (2020). The order–disorder transition in Cu₂Se and medium-range ordering in the high-temperature phase. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 76(2), 201–207. View article
Rakhmatullin, A., Šimko, F., Véron, E., Allix, M., Martineau-Corcos, C., Fitch, A., … Bessada, C. (2020). X-ray Diffraction, NMR Studies, and DFT Calculations of the Room and High Temperature Structures of Rubidium Cryolite, Rb₃AlF₆. Inorganic Chemistry, 59(9), 6308–6318. View article
Wang, S., Wang, J., & Khazaei, M. (2020). Discovery of stable and intrinsic antiferromagnetic iron oxyhalide monolayers. Physical Chemistry Chemical Physics, 22(20), 11731–11739. View article
Mitra, A., Shaw, A., & Chakrabarti, P. K. (2020). Structural transformation induced enhanced multiferroicity in Al³⁺ and Ti⁴⁺ co-doped LaFeO₃. Advanced Powder Technology, 31(6), 2469–2479. View article
Dai, Z., Yu, J., Liu, J., Liu, R., Sun, Q., Chen, D., & Ciucci, F. (2020). Highly conductive and nonflammable composite polymer electrolytes for rechargeable quasi-solid-state Li-metal batteries. Journal of Power Sources, 464(February), 228182. View article
Wang, M., Li, L., Zhang, K., & Xie, J. (2020). Colossal permittivity Ti_1-x(Eu_0.5Ta_0.5)_xO₂ ceramics with excellent thermal stability. ACS Applied Electronic Materials, 2(6), 1700–1708. View article
Jiang, C., Lu, X., & Cao, D. (2020). First-principles insight into the entanglements between superionic diffusion and Li/Al antisite in Al-doped Li_1+xAl_xGe_2−x(PO₄)₃ (LAGP). Science China Technological Sciences, 10(13), 10935–10944. View article
Hoedl, M. F., Gryaznov, D., Merkle, R., Kotomin, E. A., & Maier, J. (2020). Interdependence of Oxygenation and Hydration in Mixed Conducting (Ba,Sr)FeO_3-δ Perovskites Studied by Density Functional Theory. The Journal of Physical Chemistry C, 124(22), 11780–11789. View article
Lotfi, S., Zhang, Z., Viswanathan, G., Fortenberry, K., Mansouri Tehrani, A., & Brgoch, J. (2020). Targeting Productive Composition Space through Machine-Learning-Directed Inorganic Synthesis. Matter, 3(1), 261–272. View article
Slade, T. J., Pal, K., Grovogui, J. A., Bailey, T. P., Male, J., Khoury, J. F., … Kanatzidis, M. G. (2020). Contrasting SnTe–NaSbTe₂ and SnTe–NaBiTe₂ Thermoelectric Alloys: High Performance Facilitated by Increased Cation Vacancies and Lattice Softening. Journal of the American Chemical Society, 142(28), 12524–12535. View article
Hamaguchi, M., Momida, H., Kitajou, A., Okada, S., & Oguchi, T. (2020). Suppression of O-redox reactions by multivalent Cr in Li-excess Li_2.4M_0.8M’_0.8O₄ (M, Mʹ = Cr, Mn, and Ti) cathodes with layered and cation-disordered rock-salt structures. Electrochimica Acta, 354, 136630. View article
Kuo, L.-Y., Guillon, O., & Kaghazchi, P. (2020). On the origin of non-monotonic variation of the lattice parameters of LiNi_1/3Co_1/3Mn_1/3O₂ with lithiation/delithiation: a first-principles study. Journal of Materials Chemistry A, 8(27), 13832–13841. View article
Chen, K., Di Paola, C., Laricchia, S., Reece, M. J., Weber, C., McCabe, E., … Bonini, N. (2020). Structural and electronic evolution in the Cu₃SbS₄ –Cu₃SnS₄ solid solution. Journal of Materials Chemistry C, 8(33), 11508–11516. View article
Li, Y., Zhao, X., Bao, Q., Cui, M., Qiu, W., & Liu, J. (2020). How inactive d⁰ transition metal controls anionic redox in disordered Li-rich oxyfluoride cathodes. Energy Storage Materials, 32, 253–260. View article
Semykina, D. O., Yakovlev, I. V., Lapina, O. B., Kabanov, A. A., & Kosova, N. V. (2020). Crystal structure and migration paths of alkaline ions in NaVPO₄F. Physical Chemistry Chemical Physics, 22(28), 15876–15884. View article and SI
Hariyani, S., & Brgoch, J. (2020). Local Structure Distortion Induced Broad Band Emission in the All-Inorganic BaScO₂F:Eu²⁺ Perovskite. Chemistry of Materials, 32(15), 6640–6649. View article
ISHADO, Y., INOISHI, A., & OKADA, S. (2020). Exploring Factors Limiting Three-Na+ Extraction from Na₃V₂(PO₄)₃. Electrochemistry, 88(5), 457–462. View article
Wang, Y., Csanádi, T., Zhang, H., Dusza, J., Reece, M. J., & Zhang, R. (2020). Enhanced Hardness in High‐Entropy Carbides through Atomic Randomness. Advanced Theory and Simulations, 2000111, 2000111. View article
Jiang, M., Mukherjee, S., Chen, Z. W., Chen, L., Li, M., Xiao, H., … Singh, C. V. (2020). Materials perspective on new lithium chlorides and bromides: insights from thermo-physical properties. Physical Chemistry Chemical Physics, 22(39), 22758–22767. View article
Gierlotka, W., Dębski, A., Terlicka, S., Gąsior, W., Pęska, M., & Polański, M. (2020). Insight into Phase Stability in the Mg-Pd System: The Ab Initio Calculations. Journal of Phase Equilibria and Diffusion, 41(5), 681–686. View article
Smith, D. A., Rai, A., Lim, Y., Hartnett, T. Q., Sapkota, A., Srivastava, A., … Emori, S. (2020). Magnetic Damping in Epitaxial Iron Alloyed with Vanadium and Aluminum. Physical Review Applied, 14(3), 034042. View article
Son, S., Li, W., Lee, J.-Y., & Kwon, K. D. (2020). On the coordination of Mg2+ in aragonite: Ab-initio absorption spectroscopy and isotope fractionation study. Geochimica et Cosmochimica Acta, 286, 324–335. View article
Li, H., Li, Y., Zhao, X., Wang, Y., Huang, K., Qiu, W., … Liu, J. (2020). Vacancy-induced anion and cation redox chemistry in cation-deficient F-doped anatase TiO₂. Journal of Materials Chemistry A, 8(39), 20393–20401. View article
Sadowski, M., & Albe, K. (2020). Computational study of crystalline and glassy lithium thiophosphates: Structure, thermodynamic stability and transport properties. Journal of Power Sources, 478(October), 229041. View article
Bianchini, M., Schiele, A., Schweidler, S., Sicolo, S., Fauth, F., Suard, E., … Janek, J. (2020). From LiNiO₂ to Li₂NiO₃ : Synthesis, Structures and Electrochemical Mechanisms in Li-Rich Nickel Oxides. Chemistry of Materials, 32(21), 9211–9227. View article
Park, W. B., Nathan, M. G. T., Han, S. C., Lee, J.-W., Sohn, K.-S., & Pyo, M. (2020). Aliovalent-doped sodium chromium oxide (Na_0.9Cr_0.9Sn_0.1O₂ and Na_0.8Cr_0.9Sb_0.1O₂) for sodium-ion battery cathodes with high-voltage characteristics. RSC Advances, 10(71), 43273–43281. View article
Ota, Y. (2020). Band alignment of β-(Al_xGa_1−x)₂O₃ alloys via atomic solid-state energy scale approach. AIP Advances, 10(12), 125321. View article
Cooley, K. A., Keilbart, N., Champlain, J. G., Ruppalt, L. B., Walter, T. N., Dabo, I., & Mohney, S. E. (2020). First-principles study and experimental characterization of metal incorporation in germanium telluride. Journal of Applied Physics, 128(22), 225306. View article

2021

Gautam, A., Sadowski, M., Ghidiu, M., Minafra, N., Senyshyn, A., Albe, K., & Zeier, W. G. (2021). Engineering the Site‐Disorder and Lithium Distribution in the Lithium Superionic Argyrodite Li₆PS₅Br. Advanced Energy Materials, 11(5), 2003369. View article
Hadouchi, M., Yaqoob, N., Kaghazchi, P., Tang, M., Liu, J., Sang, P., … Ma, J. (2021). Fast sodium intercalation in Na_3.41£_0.59FeV(PO₄)₃: A novel sodium-deficient NASICON cathode for sodium-ion batteries. Energy Storage Materials, 35, 192–202. View article
Wang, T., Mei, J., Liu, J., & Liao, T. (2021). Maximizing ionic transport of Li_1+xAl_xTi_2-xP₃O₁₂ electrolytes for all-solid-state lithium-ion storage: A theoretical study. Journal of Materials Science & Technology, 73, 45–51. View article
Romaka, V. V., Romaka, L., Horyn, A., & Stadnyk, Y. (2021). Experimental and theoretical investigation of the Y–Ni–Sb and Tm–Ni–Sb systems. Journal of Alloys and Compounds, 855, 157334. View article
Gierlotka, W., Dębski, A., Terlicka, S., Gąsior, W., Pęska, M., Polański, M., & Lin, I.-T. (2021). Insight into Phase Stability in the Mg-Pt System. The Ab Initio Calculations. Journal of Phase Equilibria and Diffusion, 42(1), 102–106. View article
Liu, S., Li, Y., Liu, J., Yang, Z., Liu, J., & Shi, Y. (2021). Equilibrium Cu isotope fractionation in copper minerals: a first-principles study. Chemical Geology, 564(March), 120060. View article
Tsuchimoto, A., Shi, X., Kawai, K., Boisse, B. M. De, Kikkawa, J., Asakura, D., … Yamada, A. (2021). Nonpolarizing oxygen-redox capacity without O-O dimerization in Na₂Mn₃O₇. Nature Communications, 12(1), 631. View article
Song, E., Hu, Y., Ma, R., Li, Y., Zhao, X., Wang, J., & Liu, J. (2021). Optimized electron occupancy of solid-solution transition metals for suppressing the oxygen evolution of Li₂MnO₃ . Journal of Materials Chemistry A, 9(14), 9337–9346. View article
Ashbrook, S. E., Davis, Z. H., Morris, R. E., & Rice, C. M. (2021). ¹⁷O NMR spectroscopy of crystalline microporous materials. Chemical Science, 12(14), 5016–5036. View article
Voronina, N., Kim, H. J., Konarov, A., Yaqoob, N., Lee, K. S., Kaghazchi, P., … Myung, S. T. (2021). Electronic Structure Engineering of Honeycomb Layered Cathode Material for Sodium-Ion Batteries. Advanced Energy Materials, 11(14), 2003399. View article
Gautam, A., Sadowski, M., Ghidiu, M., Minafra, N., Senyshyn, A., Albe, K., & Zeier, W. G. (2021). Engineering the Site-Disorder and Lithium Distribution in the Lithium Superionic Argyrodite Li₆PS₅Br. Advanced Energy Materials, 11(5), 2003369. View article
Ye, J., Liao, K., Ge, X., Wang, Z., Wang, Y., Peng, M., … Hu, W. (2021). Narrowing Bandgap of HfS₂ by Te Substitution for Short-Wavelength Infrared Photodetection. Advanced Optical Materials, 9(11), 2002248. View article
Ran, N., Sun, B., Qiu, W., Song, E., Chen, T., & Liu, J. (2021). Identifying Metallic Transition-Metal Dichalcogenides for Hydrogen Evolution through Multilevel High-Throughput Calculations and Machine Learning. The Journal of Physical Chemistry Letters, 12(8), 2102–2111. View article
Kawai, K., Asakura, D., Nishimura, S. I., & Yamada, A. (2021). 4.7V Operation of the Cr⁴⁺/Cr³⁺ Redox Couple in Na₃Cr₂(PO₄)₂F₃. Chemistry of Materials, 33(4), 1373–1379. View article
Zhang, J., Liu, L., Bokov, A. A., Zhang, N., Wang, D., Ye, Z. G., & Jia, C. L. (2021). Compositional ordering in relaxor ferroelectric Pb(BB′) O₃: Nearest neighbor approach. Physical Review B, 103(5), 054201. View article
Mandal, B., Chakrabarti, S., & Thakur, A. K. (2021). DFT simulation of NaFeSnO₄ structure, electronic and electrochemical properties validated by experimental results. Computational Materials Science, 192(May), 110401. View article
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2022

Chandrasekaran, S., Li, N., Zhuang, Y., Sui, L., Xiao, Z., Fan, D., … Liu, Y. (2022). Interface charge density modulation of a lamellar-like spatially separated Ni9S8 nanosheet/Nb2O5 nanobelt heterostructure catalyst coupled with nitrogen and metal (M = Co, Fe, or Cu) atoms to accelerate acidic and alkaline hydrogen evolution reactions. Chemical Engineering Journal, 431(December 2021), 134073. View article