Research outputs
2025
Discovery of Crystalline Inorganic Solids in the Digital Age.
Antypov, D., Vasylenko, A., Collins, C. M., Daniels, L. M., Darling, G. R., Dyer, M. S., . . . Rosseinsky, M. J. (2025). Discovery of Crystalline Inorganic Solids in the Digital Age.. Accounts of chemical research. doi:10.1021/acs.accounts.4c00694
Exploration of Chemical Space Through Automated Reasoning
Clymo, J., Collins, C. M., Atkinson, K., Dyer, M. S., Gaultois, M. W., Gusev, V. V., . . . Schewe, S. (2025). Exploration of Chemical Space Through Automated Reasoning. Angewandte Chemie, 137(6). doi:10.1002/ange.202417657
Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation
Dutta, M., Canaj, A. B., Knaflič, T., Collins, C. M., Manning, T. D., Niu, H., . . . Rosseinsky, M. J. (2025). Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation. Chemical Science. doi:10.1039/d4sc05128a
2024
Discovering trends in big data: general discussion
Albornoz, R. V., Antypov, D., Blanke, G., Borges, I., Marulanda Bran, A., Cheung, J., . . . Wu, R. (2025). Discovering trends in big data: general discussion. Faraday Discussions, 256, 520-550. doi:10.1039/d4fd90063d
Discovering structure–property correlations: general discussion
Anker, A. S., Aspuru-Guzik, A., Ben Mahmoud, C., Bennett, S., Briling, K. R., Changiarath, A., . . . Zeitler, J. (2025). Discovering structure–property correlations: general discussion. Faraday Discussions, 256, 373-412. doi:10.1039/d4fd90062f
Discovering chemical structure: general discussion
Aspuru-Guzik, A., Bechtel, T., Bernales, V., Biggin, P. C., Bigi, F., Borges, I., . . . Wang, S. (2025). Discovering chemical structure: general discussion. Faraday Discussions, 256, 177-220. doi:10.1039/d4fd90061h
Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li7Si2–xGexS7I
Han, G., Daniels, L., Vasylenko, A., Morrison, K. A., Corti, L., Collins, C., . . . Rosseinsky, M. (n.d.). Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li7Si2–xGexS7I. doi:10.17638/datacat.liverpool.ac.uk/2649
Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation
Dutta, M., Canaj, A., Knaflič, T., Collins, C., Manning, T., Niu, H., . . . Rosseinsky, M. (n.d.). Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation. doi:10.17638/datacat.liverpool.ac.uk/2642
Exploration of Chemical Space through Automated Reasoning.
Clymo, J., Collins, C. M., Atkinson, K., Dyer, M. S., Gaultois, M. W., Gusev, V., . . . Schewe, S. (2024). Exploration of Chemical Space through Automated Reasoning.. Angewandte Chemie (International ed. in English), e202417657. doi:10.1002/anie.202417657
Navigation through high-dimensional chemical space: discovery of Ba <sub>5</sub> Y <sub>13</sub> [SiO <sub>4</sub> ] <sub>8</sub> O <sub>8.5</sub> and Ba <sub>3</sub> Y <sub>2</sub> [Si <sub>2</sub> O <sub>7</sub> ] <sub>2</sub>
Gulay, N. L., Zanella, M., Robertson, C. M., Ritchie, D., Sonni, M., Wright, M. A., . . . Rosseinsky, M. J. (2024). Navigation through high-dimensional chemical space: discovery of Ba <sub>5</sub> Y <sub>13</sub> [SiO <sub>4</sub> ] <sub>8</sub> O <sub>8.5</sub> and Ba <sub>3</sub> Y <sub>2</sub> [Si <sub>2</sub> O <sub>7</sub> ] <sub>2</sub>. Chemical Science, 15(40), 16503-16518. doi:10.1039/d4sc04440a
Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li <sub>7</sub> Si <sub>2–x</sub> Ge <sub>x</sub> S <sub>7</sub> I
Han, G., Daniels, L. M., Vasylenko, A., Morrison, K. A., Corti, L., Collins, C. M., . . . Rosseinsky, M. J. (2024). Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li <sub>7</sub> Si <sub>2–x</sub> Ge <sub>x</sub> S <sub>7</sub> I. Angewandte Chemie International Edition, 63(37). doi:10.1002/anie.202409372
Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li<sub>7</sub>Si<sub>2–x</sub>Ge<sub>x</sub>S<sub>7</sub>I
Han, G., Daniels, L. M., Vasylenko, A., Morrison, K. A., Corti, L., Collins, C. M., . . . Rosseinsky, M. J. (2024). Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li<sub>7</sub>Si<sub>2–x</sub>Ge<sub>x</sub>S<sub>7</sub>I. Angewandte Chemie, 136(37). doi:10.1002/ange.202409372
Integration of generative machine learning with the heuristic crystal structure prediction code FUSE
Collins, C. M., Sayeed, H. M., Darling, G. R., Claridge, J. B., Sparks, T. D., & Rosseinsky, M. J. (2025). Integration of generative machine learning with the heuristic crystal structure prediction code FUSE. Faraday Discussions, 256, 85-103. doi:10.1039/d4fd00094c
Statistically derived proxy potentials accelerate geometry optimization of crystal structures.
Antypov, D., Collins, C. M., Vasylenko, A., Gusev, V., Gaultois, M. W., Darling, G. R., . . . Rosseinsky, M. J. (2024). Statistically derived proxy potentials accelerate geometry optimization of crystal structures.. Chemphyschem : a European journal of chemical physics and physical chemistry, e202400254. doi:10.1002/cphc.202400254
Statistical Proxy Potentials
Antypov, D., Collins, C., Vasylenko, A., Gusev, V., Darling, G., Dyer, M., & Rosseinsky, M. (n.d.). Statistical Proxy Potentials. doi:10.17638/datacat.liverpool.ac.uk/1730
Superionic lithium transport via multiple coordination environments defined by two-anion packing
Han, G., Vasylenko, A., Daniels, L. M., Collins, C. M., Corti, L., Chen, R., . . . Rosseinsky, M. J. (2024). Superionic lithium transport via multiple coordination environments defined by two-anion packing. Science, 383(6684), 739-745. doi:10.1126/science.adh5115
A high throughput synthetic workflow for solid state synthesis of oxides
Hampson, C. J., Smith, M. P., Arciero, L. L., Collins, C. M., Daniels, L. M., Manning, T. D., . . . Rosseinsky, M. J. (2024). A high throughput synthetic workflow for solid state synthesis of oxides. Chemical Science. doi:10.1039/d3sc05688k
A High Throughput Synthetic Workflow For Solid State Reactions To Oxides
Hampson, C., Smith, M. P., Arciero, L. L., Collins, C., Daniels, L., Manning, T., . . . Rosseinsky, M. (n.d.). A High Throughput Synthetic Workflow For Solid State Reactions To Oxides. doi:10.17638/datacat.liverpool.ac.uk/2478
Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials
Vasylenko, A., Asher, B. M., Collins, C. M., Gaultois, M. W., Darling, G. R., Dyer, M. S., & Rosseinsky, M. J. (2024). Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials. The Journal of Chemical Physics, 160(5). doi:10.1063/5.0180818
Superionic lithium transport via multiple coordination environments defined by two anion packing
Han, G., Vasylenko, A., Daniels, L., Collins, C., Corti, L., Chen, R., . . . Rosseinsky, M. (n.d.). Superionic lithium transport via multiple coordination environments defined by two anion packing. doi:10.17638/datacat.liverpool.ac.uk/1989
2023
Integration of generative machine learning with the heuristic crystal structure prediction code FUSE
Reinforcement Learning in Crystal Structure Prediction
Zamaraeva, E., Collins, C. M., Antypov, D., Gusev, V. V., Savani, R., Dyer, M. S., . . . Spirakis, P. G. (2023). Reinforcement Learning in Crystal Structure Prediction. Digital Discovery. doi:10.1039/d3dd00063j
Statistically derived proxy potentials accelerate geometry optimisation of crystal structures
A High Throughput Synthetic Workflow For Solid State Reactions
A computationally-guided non-equilibrium synthesis approach to materials discovery in the SrO–Al<sub>2</sub>O<sub>3</sub>–SiO<sub>2</sub> phase field
Duncan, E. M., Ridouard, A., Fayon, F., Veron, E., Genevois, C., Allix, M., . . . Pitcher, M. J. (2023). A computationally-guided non-equilibrium synthesis approach to materials discovery in the SrO–Al<sub>2</sub>O<sub>3</sub>–SiO<sub>2</sub> phase field. Chemical Communications, 59(70), 10544-10547. doi:10.1039/d3cc03120a
Optimality Guarantees for Crystal Structure Prediction
Adamson, D., Gusev, V. V., Deligkas, A., Antypov, D., Collins, C. M., Krysta, P., . . . Rosseinsky, M. J. (2023). Optimality Guarantees for Crystal Structure Prediction. Nature. doi:10.1038/s41586-023-06071-y
Reinforcement Learning in Crystal Structure Prediction
2022
A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning
Hargreaves, C. J., Gaultois, M. W., Daniels, L. M., Watts, E. J., Kurlin, V. A., Moran, M., . . . Dyer, M. S. (2023). A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning. npj Computational Materials, 9(1). doi:10.1038/s41524-022-00951-z
Cation Disorder and Large Tetragonal Supercell Ordering in the Li-rich Argyrodite Li7Zn0.5SiS6
Leube, B., Collins, C., Daniels, L., Duff, B., Dang, Y., Chen, R., . . . Rosseinsky, M. (n.d.). Cation Disorder and Large Tetragonal Supercell Ordering in the Li-rich Argyrodite Li7Zn0.5SiS6. doi:10.17638/datacat.liverpool.ac.uk/1603
Cation Disorder and Large Tetragonal Supercell Ordering in the Li-Rich Argyrodite Li<sub>7</sub>Zn<sub>0.5</sub>SiS<sub>6</sub>
Leube, B. T., Collins, C. M., Daniels, L. M., Duff, B. B., Dang, Y., Chen, R., . . . Rosseinsky, M. J. (2022). Cation Disorder and Large Tetragonal Supercell Ordering in the Li-Rich Argyrodite Li<sub>7</sub>Zn<sub>0.5</sub>SiS<sub>6</sub>. Chemistry of Materials, 34(9), 4073-4087. doi:10.1021/acs.chemmater.2c00320
2021
Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning
Collins, C. M., Daniels, L. M., Gibson, Q., Gaultois, M. W., Moran, M., Feetham, R., . . . Rosseinsky, M. J. (2021). Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning. Angewandte Chemie, 133(30), 16593-16601. doi:10.1002/ange.202102073
Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning
Collins, C. M., Daniels, L. M., Gibson, Q., Gaultois, M. W., Moran, M., Feetham, R., . . . Rosseinsky, M. J. (2021). Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning. Angewandte Chemie International Edition, 60(30), 16457-16465. doi:10.1002/anie.202102073
Discovery of a low thermal conductivity oxide guided by probe structure prediction and machine learning
Collins, C., Gibson, Q., Daniels, L., Gaultois, M., Moran, M., Feetham, R., . . . Rosseinsky, M. (n.d.). Discovery of a low thermal conductivity oxide guided by probe structure prediction and machine learning. doi:10.17638/datacat.liverpool.ac.uk/1047
2019
Computationally Guided Discovery of the Sulfide Li<sub>3</sub>AlS<sub>3</sub> in the Li–Al–S Phase Field: Structure and Lithium Conductivity
Gamon, J., Duff, B. B., Dyer, M. S., Collins, C., Daniels, L. M., Surta, T. W., . . . Rosseinsky, M. J. (2019). Computationally Guided Discovery of the Sulfide Li<sub>3</sub>AlS<sub>3</sub> in the Li–Al–S Phase Field: Structure and Lithium Conductivity. Chemistry of Materials, 31(23), 9699-9714. doi:10.1021/acs.chemmater.9b03230
Stabilization of O-O Bonds by d(0) Cations in Li4+xNi1-xWO6 (0 <= x <= 0.25) Rock Salt Oxides as the Origin of Large Voltage Hysteresis
Taylor, Z. N., Perez, A. J., Coca-Clemente, J. A., Braga, F., Drewett, N. E., Pitcher, M. J., . . . Rosseinsky, M. J. (2019). Stabilization of O-O Bonds by d(0) Cations in Li4+xNi1-xWO6 (0 <= x <= 0.25) Rock Salt Oxides as the Origin of Large Voltage Hysteresis. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141(18), 7333-7346. doi:10.1021/jacs.8b13633
2018
Structure searching methods: general discussion
Addicoat, M., Adjiman, C. S., Arhangelskis, M., Beran, G. J. O., Brandenburg, J. G., Braun, D. E., . . . Zhu, Q. (2018). Structure searching methods: general discussion. FARADAY DISCUSSIONS, 211, 133-180. doi:10.1039/c8fd90030b
Applications of crystal structure prediction – organic molecular structures: general discussion
Adjiman, C. S., Brandenburg, J. G., Braun, D. E., Cole, J., Collins, C., Cooper, A. I., . . . Zhu, Q. (2018). Applications of crystal structure prediction – organic molecular structures: general discussion. Faraday Discussions, 211, 493-539. doi:10.1039/c8fd90032a
The Flexible Unit Structure Engine (FUSE) for probe structure-based composition prediction.
Collins, C., Darling, G. R., & Rosseinsky, M. J. (2018). The Flexible Unit Structure Engine (FUSE) for probe structure-based composition prediction.. Faraday discussions. doi:10.1039/c8fd00045j
2017
Accelerated discovery of two crystal structure types in a complex inorganic phase field
Collins, C., Dyer, M. S., Pitcher, M. J., Whitehead, G. F. S., Zanella, M., Mandal, P., . . . Rosseinsky, M. J. (2017). Accelerated discovery of two crystal structure types in a complex inorganic phase field. Nature, 546(7657), 280-284. doi:10.1038/nature22374
Redox-controlled potassium intercalation into two polyaromatic hydrocarbon solids
Denis Romero, F., Pitcher, M. J., Hiley, C. I., Whitehead, G. F. S., Kar, S., Ganin, A. Y., . . . Rosseinsky, M. J. (2017). Redox-controlled potassium intercalation into two polyaromatic hydrocarbon solids. Nature Chemistry, 9, 644-652. doi:10.1038/NCHEM.2765
2015
Charge Storage Mechanism of Activated Manganese Oxide Composites for Pseudocapacitors
Wu, T., Hesp, D., Dhanak, V., Collins, C., Braga, F., Hardwick, L., & Hu, C. (2015). Charge Storage Mechanism of Activated Manganese Oxide Composites for Pseudocapacitors. Journal of Materials Chemistry A, 3, 12786-12795. doi:10.1039/C5TA03334A
Tailoring the surface charge of dextran-based polymer coated SPIONs for modulated stem cell uptake and MRI contrast
Barrow, M., Taylor, A., Nieves, D. J., Bogart, L. K., Mandal, P., Collins, C. M., . . . Adams, D. J. (2015). Tailoring the surface charge of dextran-based polymer coated SPIONs for modulated stem cell uptake and MRI contrast. Biomaterials Science, 3(4), 608-616. doi:10.1039/c5bm00011d
2014
Reported and predicted structures of Ba(Co,Nb)<sub>1−δ</sub>O<sub>3</sub>hexagonal perovskite phases
Bradley, K. A., Collins, C., Dyer, M. S., Claridge, J. B., Darling, G. R., & Rosseinsky, M. J. (2014). Reported and predicted structures of Ba(Co,Nb)<sub>1−δ</sub>O<sub>3</sub>hexagonal perovskite phases. Phys. Chem. Chem. Phys., 16(39), 21073-21081. doi:10.1039/c4cp01542h
Computational prediction and experimental confirmation of B-site doping in YBa<sub>2</sub>Fe<sub>3</sub>O<sub>8</sub>
Collins, C., Dyer, M. S., Demont, A., Chater, P. A., Thomas, M. F., Darling, G. R., . . . Rosseinsky, M. J. (2014). Computational prediction and experimental confirmation of B-site doping in YBa<sub>2</sub>Fe<sub>3</sub>O<sub>8</sub>. Chem. Sci., 5(4), 1493-1505. doi:10.1039/c3sc52734d
Control of Co content and SOFC cathode performance in Y 1−y Sr 2+y Cu 3−x Co x O 7+δ
Šimo, F., Payne, J. L., Demont, A., Sayers, R., Li, M., Collins, C. M., . . . Rosseinsky, M. J. (2014). Control of Co content and SOFC cathode performance in Y 1−y Sr 2+y Cu 3−x Co x O 7+δ. Solid State Sciences, 37, 23-32. doi:10.1016/j.solidstatesciences.2014.07.013
2013
Computationally Assisted Identification of Functional Inorganic Materials
Dyer, M. S., Collins, C., Hodgeman, D., Chater, P. A., Demont, A., Romani, S., . . . Rosseinsky, M. J. (2013). Computationally Assisted Identification of Functional Inorganic Materials. Science, 340(6134), 847-852. doi:10.1126/science.1226558
Undated
Oxide structure prediction and synthesis
Collins, C. (n.d.). Oxide structure prediction and synthesis. (PhD Thesis, University of Liverpool).