Publications
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>.
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. doi:10.1039/d4sc04440a
Realization of Extreme Nonstoichiometry in Gadolinium Aluminate Garnets by Glass Crystallization Synthesis
Fang, X., Castaing, V., Becerro, A. I., Cao, W., Veron, E., Zanghi, D., . . . Pitcher, M. J. (n.d.). Realization of Extreme Nonstoichiometry in Gadolinium Aluminate Garnets by Glass Crystallization Synthesis. Chemistry of Materials. doi:10.1021/acs.chemmater.4c02266
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 ed. in English), 63(37), e202409372. 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
First Order Methods for Geometric Optimization of Crystals: Experimental Analysis
Tsili, A., Dyer, M. S., Gusev, V. V., Krysta, P., & Savani, R. (n.d.). First Order Methods for Geometric Optimization of Crystals: Experimental Analysis. Advanced Theory and Simulations. doi:10.1002/adts.202400124
First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations
Tsili, A., Dyer, M. S., Gusev, V. V., Krysta, P., & Savani, R. (n.d.). First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations. Advanced Theory and Simulations. doi:10.1002/adts.202400125
Control of Polarity in Kagome-NiAs Bismuthides.
Gibson, Q. D., Wen, D., Lin, H., Zanella, M., Daniels, L. M., Robertson, C. M., . . . Rosseinsky, M. J. (2024). Control of Polarity in Kagome-NiAs Bismuthides.. Angewandte Chemie (International ed. in English), 63(23), e202403670. doi:10.1002/anie.202403670
Control of Polarity in Kagome‐NiAs Bismuthides
Gibson, Q. D., Wen, D., Lin, H., Zanella, M., Daniels, L. M., Robertson, C. M., . . . Rosseinsky, M. J. (n.d.). Control of Polarity in Kagome‐NiAs Bismuthides. Angewandte Chemie. doi:10.1002/ange.202403670
Accelerating Metal-Organic Framework Discovery via Synthesisability Prediction: The MFD Evaluation Method for One-Class Classification Models
Synthesis, Structure, and Properties of CuBiSeCl<sub>2</sub>: A Chalcohalide Material with Low Thermal Conductivity.
Hawkins, C. J., Newnham, J. A., Almoussawi, B., Gulay, N. L., Goodwin, S. L., Zanella, M., . . . Rosseinsky, M. J. (2024). Synthesis, Structure, and Properties of CuBiSeCl<sub>2</sub>: A Chalcohalide Material with Low Thermal Conductivity.. Chemistry of materials : a publication of the American Chemical Society, 36(9), 4530-4541. doi:10.1021/acs.chemmater.4c00188
Bringing Together Synthesis and Simulations: Advancing Intercalation Strategies in Layered Hybrid Perovskites
Accessing Mg‐Ion Storage in V2PS10 via Combined Cationic‐Anionic Redox with Selective Bond Cleavage
Wright, M. A., Surta, T. W., Evans, J. A., Lim, J., Jo, H., Hawkins, C. J., . . . Rosseinsky, M. J. (n.d.). Accessing Mg‐Ion Storage in V2PS10 via Combined Cationic‐Anionic Redox with Selective Bond Cleavage. Angewandte Chemie. doi:10.1002/ange.202400837
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
Accessing Mg-Ion Storage in V2PS10 via Combined Cationic-Anionic Redox with Selective Bond Cleavage.
Wright, M. A., Surta, T. W., Evans, J. A., Lim, J., Jo, H., Hawkins, C. J., . . . Rosseinsky, M. J. (2024). Accessing Mg-Ion Storage in V2PS10 via Combined Cationic-Anionic Redox with Selective Bond Cleavage.. Angewandte Chemie (International ed. in English), e202400837. doi:10.1002/anie.202400837
Unveiling the Morphology of Carbon-Supported Ru Nanoparticles by Multiscale Modeling.
Xuan, W., Liu, Y. -H., Chen, S. -Y., Dyer, M. S., & Chen, H. -Y. T. (2024). Unveiling the Morphology of Carbon-Supported Ru Nanoparticles by Multiscale Modeling.. Nano letters, 24(9), 2689-2697. doi:10.1021/acs.nanolett.3c03796
Realization of extreme nonstoichiometry in gadolinium aluminate garnet phosphors by nonequilibrium synthesis
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
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), 054110. doi:10.1063/5.0180818
Synthesis, Structure &amp; Properties of CuBiSeCl2: A Chalcohalide Material with Low Thermal Conductivity
2023
Synthesis, Structure &amp; Properties of CuBiSeCl2: A Chalcohalide Material with Low Thermal Conductivity
Statistical analysis of structural disorder in crystalline materials
Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties
Vasylenko, A., Antypov, D., Gusev, V. V., Gaultois, M. W., Dyer, M. S., & Rosseinsky, M. J. (2023). Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties. NPJ COMPUTATIONAL MATERIALS, 9(1). doi:10.1038/s41524-023-01072-x
How do defects affect hydrogen spillover on graphene-supported Pt? A DFT study
Sihag, A., Reyes, Y. I. A., Lin, Y. -C., Dyer, M. S., & Tiffany Chen, H. -Y. (2023). How do defects affect hydrogen spillover on graphene-supported Pt? A DFT study. Materials Today Sustainability, 24, 100554. doi:10.1016/j.mtsust.2023.100554
Statistically derived proxy potentials accelerate geometry optimisation of crystal structures
Reinforcement Learning in Crystal Structure Prediction
Zamaraeva, E., Collins, C. M., Antypov, D., Gusev, V. V., Savani, R., Dyer, M. S., . . . Spirakis, P. G. (n.d.). Reinforcement Learning in Crystal Structure Prediction. Digital Discovery. doi:10.1039/d3dd00063j
The Liverpool materials discovery server: a suite of computational tools for the collaborative discovery of materials
Durdy, S., Hargreaves, C. J., Dennison, M., Wagg, B., Moran, M., Newnham, J. A., . . . Dyer, M. S. (n.d.). The Liverpool materials discovery server: a suite of computational tools for the collaborative discovery of materials. Digital Discovery, 2(5), 1601-1611. doi:10.1039/d3dd00093a
Secondary-Phase-Induced Charge-Discharge Performance Enhancement of Co-Free High Entropy Spinel Oxide Electrodes for Li-Ion Batteries
Nguyen, T. X., Patra, J., Tsai, C. -C., Xuan, W. -Y., Chen, H. -Y. T., Dyer, M. S. S., . . . Ting, J. -M. (2023). Secondary-Phase-Induced Charge-Discharge Performance Enhancement of Co-Free High Entropy Spinel Oxide Electrodes for Li-Ion Batteries. ADVANCED FUNCTIONAL MATERIALS, 33(30). doi:10.1002/adfm.202300509
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
Secondary‐Phase‐Induced Charge–Discharge Performance Enhancement of Co‐Free High Entropy Spinel Oxide Electrodes for Li‐Ion Batteries (Adv. Funct. Mater. 30/2023)
Nguyen, T. X., Patra, J., Tsai, C., Xuan, W., Chen, H. T., Dyer, M. S., . . . Ting, J. (2023). Secondary‐Phase‐Induced Charge–Discharge Performance Enhancement of Co‐Free High Entropy Spinel Oxide Electrodes for Li‐Ion Batteries (Adv. Funct. Mater. 30/2023). Advanced Functional Materials, 33(30). doi:10.1002/adfm.202370187
Manipulation of the Structure and Optoelectronic Properties through Bromine Inclusion in a Layered Lead Bromide Perovskite
Yang, L. -J., Xuan, W., Webster, D., Jagadamma, L. K., Li, T., Miller, D. N., . . . Payne, J. L. (2023). Manipulation of the Structure and Optoelectronic Properties through Bromine Inclusion in a Layered Lead Bromide Perovskite. CHEMISTRY OF MATERIALS, 35(10), 3801-3814. doi:10.1021/acs.chemmater.2c03125
The Liverpool Materials Discovery Server: A suite of computational tools for the collaborative discovery of materials
Epitaxial growth, optical and electrical conductivity of the metallic pyrochlore Bi2Ru2O7 on Y-stabilized ZrO2 substrate
O'Sullivan, M., Alaria, J., Dyer, M. S., Claridge, J. B., Gaultois, M. W., & Rosseinsky, M. J. (2023). Epitaxial growth, optical and electrical conductivity of the metallic pyrochlore Bi2Ru2O7 on Y-stabilized ZrO2 substrate. APL MATERIALS, 11(5). doi:10.1063/5.0144905
Reinforcement Learning in Crystal Structure Prediction
Fluorine-Rich Oxyfluoride Spinel-like Li1.25Ni0.625Mn1.125O3F Utilizing Redox-Active Ni and Mn for High Capacity and Improved Cyclability
Cai, H., Chen, R., Bahri, M., Hawkins, C. J., Sonni, M., Daniels, L. M., . . . Rosseinsky, M. J. (2023). Fluorine-Rich Oxyfluoride Spinel-like Li1.25Ni0.625Mn1.125O3F Utilizing Redox-Active Ni and Mn for High Capacity and Improved Cyclability. ACS MATERIALS LETTERS. doi:10.1021/acsmaterialslett.2c00973
First Order Methods for Geometric Optimization of Crystal Structures.
2022
A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning
Hargreaves, C. J. J., Gaultois, M. W. W., Daniels, L. M. M., Watts, E. J. J., Kurlin, V. A. A., Moran, M., . . . Dyer, M. S. 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
Control of Ionic Conductivity by Lithium Distribution in Cubic Oxide Argyrodites Li<sub>6+<i>X</i></sub>P<sub>1-<i>X</i></sub>Si<i><sub>X</sub></i>O<sub>5</sub>Cl
Morscher, A., Duff, B. B., Han, G., Daniels, L. M., Dang, Y., Zanella, M., . . . Rosseinsky, M. J. (2022). Control of Ionic Conductivity by Lithium Distribution in Cubic Oxide Argyrodites Li<sub>6+<i>X</i></sub>P<sub>1-<i>X</i></sub>Si<i><sub>X</sub></i>O<sub>5</sub>Cl. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144(48), 22178-22192. doi:10.1021/jacs.2c09863
Molecular set transformer: attending to the co-crystals in the Cambridge structural database
Vriza, A., Sovago, I., Widdowson, D., Kurlin, V., Wood, P. A., & Dyer, M. S. (n.d.). Molecular set transformer: attending to the co-crystals in the Cambridge structural database. Digital Discovery, 1(6), 834-850. doi:10.1039/d2dd00068g
Single crystal growth and properties of the polar ferromagnet Mn 1.05 Bi with Kagome layers, huge magnetic anisotropy and slow spin dynamics
Gibson, Q. D., Robertson, C. M., Dyer, M. S., Zanella, M., Surta, T. W., Daniels, L. M., . . . Rosseinsky, M. J. (n.d.). Single crystal growth and properties of the polar ferromagnet Mn1.05Bi with Kagome layers, huge magnetic anisotropy and slow spin dynamics. Physical Review Materials, 6(11). doi:10.1103/physrevmaterials.6.114405
Fluorine-Rich Oxyfluoride Spinel Li1.25Ni0.625Mn1.125O3F Utilizing Redox-Active Ni and Mn for High Capacity and Improved Cyclability
Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties
Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi<sub>4</sub>O<sub>4</sub>SeBr<sub>2</sub> and Bi<sub>6</sub>O<sub>6</sub>Se<sub>2</sub>Cl<sub>2</sub>
Gibson, Q. D., Newnham, J. A., Dyer, M. S., Robertson, C. M., Zanella, M., Surta, T. W., . . . Rosseinsky, M. J. (2022). Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi<sub>4</sub>O<sub>4</sub>SeBr<sub>2</sub> and Bi<sub>6</sub>O<sub>6</sub>Se<sub>2</sub>Cl<sub>2</sub>. JOURNAL OF SOLID STATE CHEMISTRY, 312. doi:10.1016/j.jssc.2022.123246
Predicting spinel solid solutions using a random atom substitution method
Dickson, R. C., Manning, T. D., Raj, E. S., Booth, J. C. S., Rosseinsky, M. J., & Dyer, M. S. (2022). Predicting spinel solid solutions using a random atom substitution method. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24(26), 16374-16387. doi:10.1039/d2cp02180c
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
Predicting spinel solid solutions using a random atom substitution method
Machine-Learning Prediction of Metal-Organic Framework Guest Accessibility from Linker and Metal Chemistry
Petuya, R., Durdy, S., Antypov, D., Gaultois, M. W., Berry, N. G., Darling, G. R., . . . Rosseinsky, M. J. (2022). Machine-Learning Prediction of Metal-Organic Framework Guest Accessibility from Linker and Metal Chemistry. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 61(9). doi:10.1002/anie.202114573
Machine‐Learning Prediction of Metal–Organic Framework Guest Accessibility from Linker and Metal Chemistry
Pétuya, R., Durdy, S., Antypov, D., Gaultois, M. W., Berry, N. G., Darling, G. R., . . . Rosseinsky, M. J. (2022). Machine‐Learning Prediction of Metal–Organic Framework Guest Accessibility from Linker and Metal Chemistry. Angewandte Chemie, 134(9). doi:10.1002/ange.202114573
Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties
2021
Ordered Oxygen Vacancies in the Lithium-Rich Oxide Li<sub>4</sub>CuSbO<sub>5.5</sub>, a Triclinic Structure Type Derived from the Cubic Rocksalt Structure
Perez, A. J., Vasylenko, A., Surta, T. W., Niu, H., Daniels, L. M., Hardwick, L. J., . . . Rosseinsky, M. J. (2021). Ordered Oxygen Vacancies in the Lithium-Rich Oxide Li<sub>4</sub>CuSbO<sub>5.5</sub>, a Triclinic Structure Type Derived from the Cubic Rocksalt Structure. INORGANIC CHEMISTRY, 60(24), 19022-19034. doi:10.1021/acs.inorgchem.1c02882
Chemical Control of the Dimensionality of the Octahedral Network of Solar Absorbers from the Cul-Agl-Bil<sub>3</sub> Phase Space by Synthesis of 3D CuAgBil<sub>5</sub>
Sansom, H. C., Buizza, L. R. V., Zanella, M., Gibbon, J. T., Pitcher, M. J., Dyer, M. S., . . . Rosseinsky, M. J. (2021). Chemical Control of the Dimensionality of the Octahedral Network of Solar Absorbers from the Cul-Agl-Bil<sub>3</sub> Phase Space by Synthesis of 3D CuAgBil<sub>5</sub>. INORGANIC CHEMISTRY, 60(23), 18154-18167. doi:10.1021/acs.inorgchem.1c02773
Li<sub>4.3</sub>AlS<sub>3.3</sub>Cl<sub>0.7</sub>: A Sulfide-Chloride Lithium Ion Conductor with Highly Disordered Structure and Increased Conductivity
Gamon, J., Dyer, M. S., Duff, B. B., Vasylenko, A., Daniels, L. M., Zanella, M., . . . Rosseinsky, M. J. (2021). Li<sub>4.3</sub>AlS<sub>3.3</sub>Cl<sub>0.7</sub>: A Sulfide-Chloride Lithium Ion Conductor with Highly Disordered Structure and Increased Conductivity. CHEMISTRY OF MATERIALS, 33(22), 8733-8744. doi:10.1021/acs.chemmater.1c02751
Extended Condensed Ultraphosphate Frameworks with Monovalent Ions Combine Lithium Mobility with High Computed Electrochemical Stability
Han, G., Vasylenko, A., Neale, A. R., Duff, B. B., Chen, R., Dyer, M. S., . . . Rosseinsky, M. J. (2021). Extended Condensed Ultraphosphate Frameworks with Monovalent Ions Combine Lithium Mobility with High Computed Electrochemical Stability. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143(43), 18216-18232. doi:10.1021/jacs.1c07874
Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry
Vasylenko, A., Gamon, J., Duff, B. B., Gusev, V. V., Daniels, L. M., Zanella, M., . . . Rosseinsky, M. J. (2021). Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry. NATURE COMMUNICATIONS, 12(1). doi:10.1038/s41467-021-25343-7
Polymorph of LiAlP<sub>2</sub>O<sub>7</sub>: Combined Computational, Synthetic, Crystallographic, and Ionic Conductivity Study
Shoko, E., Dang, Y., Han, G., Duff, B. B., Dyer, M. S., Daniels, L. M., . . . Rosseinsky, M. J. (2021). Polymorph of LiAlP<sub>2</sub>O<sub>7</sub>: Combined Computational, Synthetic, Crystallographic, and Ionic Conductivity Study. INORGANIC CHEMISTRY, 60(18), 14083-14095. doi:10.1021/acs.inorgchem.1c01396
Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch
Gibson, Q. D., Zhao, T., Daniels, L. M., Walker, H. C., Daou, R., Hebert, S., . . . Rosseinsky, M. J. (2021). Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch. SCIENCE, 373(6558), 1017-+. doi:10.1126/science.abh1619
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
Li4.3AlS3.3Cl0.7: A Sulfide-Chloride Lithium Ion Conductor with a Highly Disordered Structure
Li4.3AlS3.3Cl0.7: A Sulfide-Chloride Lithium Ion Conductor with a Highly Disordered Structure
Chemically Controllable Magnetic Transition Temperature and Magneto-Elastic Coupling in MnZnSb Compounds
Murgatroyd, P. A. E., Routledge, K., Durdy, S., Gaultois, M. W., Surta, T. W., Dyer, M. S., . . . Alaria, J. (2021). Chemically Controllable Magnetic Transition Temperature and Magneto-Elastic Coupling in MnZnSb Compounds. ADVANCED FUNCTIONAL MATERIALS, 31(17). doi:10.1002/adfm.202100108
Li<sub>6</sub>SiO<sub>4</sub>Cl<sub>2</sub>: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking
Morscher, A., Dyer, M. S., Duff, B. B., Han, G., Gamon, J., Daniels, L. M., . . . Rosseinsky, M. J. (2021). Li<sub>6</sub>SiO<sub>4</sub>Cl<sub>2</sub>: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking. CHEMISTRY OF MATERIALS, 33(6), 2206-2217. doi:10.1021/acs.chemmater.1c00157
Highly Absorbing Lead-Free Semiconductor Cu<sub>2</sub>AgBiI<sub>6</sub> for Photovoltaic Applications from the Quaternary CuI-AgI-BiI<sub>3</sub> Phase Space.
Sansom, H. C., Longo, G., Wright, A. D., Buizza, L. R. V., Mahesh, S., Wenger, B., . . . Rosseinsky, M. J. (2021). Highly Absorbing Lead-Free Semiconductor Cu<sub>2</sub>AgBiI<sub>6</sub> for Photovoltaic Applications from the Quaternary CuI-AgI-BiI<sub>3</sub> Phase Space.. Journal of the American Chemical Society, 143(10), 3983-3992. doi:10.1021/jacs.1c00495
2020
The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions
Hargreaves, C. J., Dyer, M. S., Gaultois, M. W., Kurlin, V. A., & Rosseinsky, M. J. (2020). The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions. Chemistry of Materials, 32(24), 10610-10620. doi:10.1021/acs.chemmater.0c03381
One class classification as a practical approach for accelerating π–π co-crystal discovery
Vriza, A., Canaj, A. B., Vismara, R., Kershaw Cook, L. J., Manning, T. D., Gaultois, M. W., . . . Rosseinsky, M. J. (n.d.). One class classification as a practical approach for accelerating π–π co-crystal discovery. Chemical Science. doi:10.1039/d0sc04263c
Differential guest location by host dynamics enhances propylene/propane separation in a metal-organic framework
Antypov, D., Shkurenko, A., Bhatt, P. M., Belmabkhout, Y., Adil, K., Cadiau, A., . . . Dyer, M. S. (2020). Differential guest location by host dynamics enhances propylene/propane separation in a metal-organic framework. Nature Communications, 11(1). doi:10.1038/s41467-020-19207-9
High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene
Pramudya, Y., Bonakala, S., Antypov, D., Bhatt, P. M., Shkurenko, A., Eddaoudi, M., . . . Dyer, M. S. (2020). High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22(40), 23073-23082. doi:10.1039/d0cp03790g
Na2Fe2OS2, a new earth abundant oxysulphide cathode material for Na-ion batteries
Gamon, J., Perez, A. J., Jones, L. A. H., Zanella, M., Daniels, L. M., Morris, R. E., . . . Rosseinsky, M. J. (n.d.). Na2Fe2OS2, a new earth abundant oxysulphide cathode material for Na-ion batteries. Journal of Materials Chemistry A. doi:10.1039/d0ta07966a
Crystal Structure and Stoichiometric Composition of Potassium-Intercalated Tetracene
Hiley, C. I., Inglis, K. K., Zanella, M., Zhang, J., Manning, T. D., Dyer, M. S., . . . Rosseinsky, M. J. (2020). Crystal Structure and Stoichiometric Composition of Potassium-Intercalated Tetracene. INORGANIC CHEMISTRY, 59(17), 12545-12551. doi:10.1021/acs.inorgchem.0c01635
Amino Acid Residues Determine the Response of Flexible Metal-Organic Frameworks to Guests
Yan, Y., Carrington, E. J., Petuya, R., Whitehead, G. F. S., Verma, A., Hylton, R. K., . . . Rosseinsky, M. J. (2020). Amino Acid Residues Determine the Response of Flexible Metal-Organic Frameworks to Guests. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142(35), 14903-14913. doi:10.1021/jacs.0c03853
Chemically directed structure evolution for crystal structure prediction
Sharp, P. M., Dyer, M. S., Darling, G. R., Claridge, J. B., & Rosseinsky, M. J. (2020). Chemically directed structure evolution for crystal structure prediction. Physical Chemistry Chemical Physics, 22(32), 18205-18218. doi:10.1039/d0cp02206c
The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions
Hargreaves, C., Dyer, M., Gaultois, M., Kurlin, V., & Rosseinsky, M. J. (2020). The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions. doi:10.26434/chemrxiv.12777566.v1
The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions
2020 roadmap on solid-state batteries
Pasta, M., Armstrong, D., Brown, Z. L., Bu, J., Castell, M. R., Chen, P., . . . Bruce, P. G. (2020). 2020 roadmap on solid-state batteries. JOURNAL OF PHYSICS-ENERGY, 2(3). doi:10.1088/2515-7655/ab95f4
Modular design via multiple anion chemistry of the high mobility van der Waals semiconductor Bi4O4SeCl2
Gibson, Q. D., Manning, T. D., Zanella, M., Zhao, T., Murgatroyd, P. J., Robertson, C. M., . . . Rosseinsky, M. J. (2020). Modular design via multiple anion chemistry of the high mobility van der Waals semiconductor Bi4O4SeCl2. Journal of the American Chemical Society, 142(02), 847-856. doi:10.1021/jacs.9b09411
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
Weyl-like points from band inversions of spin-polarised surface states in NbGeSb
Markovic, I., Hooley, C. A., Clark, O. J., Mazzola, F., Watson, M. D., Riley, J. M., . . . King, P. D. C. (2019). Weyl-like points from band inversions of spin-polarised surface states in NbGeSb. Nature Communications, 10. doi:10.1038/s41467-019-13464-z
Weyl-like points from band inversions of spin-polarised surface states in NbGeSb
DFT Insights into Comparative Hydrogen Adsorption and Hydrogen Spillover Mechanisms of Pt<sub>4</sub>/Graphene and Pt<sub>4</sub>/Anatase (101) Surfaces
Sihag, A., Xie, Z. -L., Ho, V. T., Kuo, C. -L., Tseng, F. -G., Dyer, M. S., & Chen, H. -Y. T. (2019). DFT Insights into Comparative Hydrogen Adsorption and Hydrogen Spillover Mechanisms of Pt<sub>4</sub>/Graphene and Pt<sub>4</sub>/Anatase (101) Surfaces. JOURNAL OF PHYSICAL CHEMISTRY C, 123(42), 25618-25627. doi:10.1021/acs.jpcc.9b04419
Interstitial Oxide Ion Conductivity in the Langasite Structure: Carrier Trapping by Formation of (Ga,Ge)2O8 Units in La3Ga5–xGe1+xO14+x/2 (0 < x ≤ 1.5)
Rosseinsky, M. J. (n.d.). Interstitial Oxide Ion Conductivity in the Langasite Structure: Carrier Trapping by Formation of (Ga,Ge)2O8 Units in La3Ga5–xGe1+xO14+x/2 (0 < x ≤ 1.5). Chemistry of Materials. doi:10.1021/acs.chemmater.9b01734
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
The Anisotropic Responses of a Flexible Metal-Organic Framework Constructed from Asymmetric Flexible Linkers and Heptanuclear Zinc Carboxylate Secondary Building Units
Carrington, E. J., Petuya, R., Hylton, R. K., Yan, Y., Antypov, D., Darling, G. R., . . . Rosseinsky, M. J. (2019). The Anisotropic Responses of a Flexible Metal-Organic Framework Constructed from Asymmetric Flexible Linkers and Heptanuclear Zinc Carboxylate Secondary Building Units. CRYSTAL GROWTH & DESIGN, 19(10), 5604-5618. doi:10.1021/acs.cgd.9b00558
Chemical Control of Correlated Metals as Transparent Conductors
Stoner, J. L., Murgatroyd, P. A. E., O'Sullivan, M., Dyer, M. S., Manning, T. D., Claridge, J. B., . . . Alaria, J. (2019). Chemical Control of Correlated Metals as Transparent Conductors. Advanced Functional Materials, 29(11). doi:10.1002/adfm.201808609
Chemical control of structure and guest uptake by a conformationally mobile porous material
Katsoulidis, A., Antypov, D., Whitehead, G., Carrington, E., Adams, D., Berry, N., . . . Rosseinsky, M. (2019). Chemical control of structure and guest uptake by a conformationally mobile porous material. Nature, 565(7738), 213. doi:10.1038/s41586-018-0820-9
2018
Structure determination and crystal chemistry of large repeat mixed-layer hexaferrites
Delacotte, C., Whitehead, G. F. S., Pitcher, M. J., Robertson, C. M., Sharp, P. M., Dyer, M. S., . . . Rosseinsky, M. J. (2018). Structure determination and crystal chemistry of large repeat mixed-layer hexaferrites. IUCRJ, 5, 681-698. doi:10.1107/S2052252518011351
Applications of crystal structure prediction - inorganic and network structures: general discussion
Burger, V., Claeyssens, F., Davies, D. W., Day, G. M., Dyer, M. S., Hare, A., . . . Zhu, Q. (2018). Applications of crystal structure prediction - inorganic and network structures: general discussion. FARADAY DISCUSSIONS, 211, 613-642. doi:10.1039/c8fd90034e
Lithium Transport in Li<sub>4.4</sub><i>M</i><sub>0.4</sub><i>M</i>′<sub>0.6</sub>S<sub>4</sub> (M = Al<SUP>3+</SUP>, Ga<SUP>3+</SUP>, and <i>M</i>′ = Ge<SUP>4+</SUP>, Sn<SUP>4+</SUP>): Combined Crystallographic, Conductivity, Solid State NMR, and Computational Studies
Leube, B. T., Inglis, K. K., Carrington, E. J., Sharp, P. M., Shin, J. F., Neale, A. R., . . . Rosseinsky, M. J. (2018). Lithium Transport in Li<sub>4.4</sub><i>M</i><sub>0.4</sub><i>M</i>′<sub>0.6</sub>S<sub>4</sub> (M = Al<SUP>3+</SUP>, Ga<SUP>3+</SUP>, and <i>M</i>′ = Ge<SUP>4+</SUP>, Sn<SUP>4+</SUP>): Combined Crystallographic, Conductivity, Solid State NMR, and Computational Studies. CHEMISTRY OF MATERIALS, 30(20), 7183-7200. doi:10.1021/acs.chemmater.8b03175
Bi<sub>2+2<i>n</i></sub>O<sub>2+2<i>n</i></sub>Cu<sub>2-δ</sub>Se<sub>2+<i>n</i>-δ</sub>X<sub>δ</sub> (X = CI, Br): A Three-Anion Homologous Series
Gibson, Q. D., Dyer, M. S., Robertson, C., Delacotte, C., Manning, T. D., Pitcher, M. J., . . . Rosseinsky, M. J. (2018). Bi<sub>2+2<i>n</i></sub>O<sub>2+2<i>n</i></sub>Cu<sub>2-δ</sub>Se<sub>2+<i>n</i>-δ</sub>X<sub>δ</sub> (X = CI, Br): A Three-Anion Homologous Series. INORGANIC CHEMISTRY, 57(20), 12489-12500. doi:10.1021/acs.inorgchem.8b01126
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
Computational Prediction and Experimental Realization of p-Type Carriers in the Wide-Band-Gap Oxide SrZn<sub>1-<i>x</i></sub>Li<i><sub>x</sub></i>O<sub>2</sub>
Tzitzeklis, C. A., Gupta, J. K., Dyer, M. S., Manning, T. D., Pitcher, M. J., Niu, H. J., . . . Rosseinsky, M. J. (2018). Computational Prediction and Experimental Realization of p-Type Carriers in the Wide-Band-Gap Oxide SrZn<sub>1-<i>x</i></sub>Li<i><sub>x</sub></i>O<sub>2</sub>. INORGANIC CHEMISTRY, 57(19), 11874-11883. doi:10.1021/acs.inorgchem.8b00697
A and B site doping of a phonon-glass perovskite oxide thermoelectric
Daniels, L. M., Ling, S., Savvin, S. N., Pitcher, M. J., Dyer, M. S., Claridge, J. B., . . . Rosseinsky, M. J. (2018). A and B site doping of a phonon-glass perovskite oxide thermoelectric. JOURNAL OF MATERIALS CHEMISTRY A, 6(32), 15640-15652. doi:10.1039/c8ta03739f
2017
Bi4O4Cu1.7Se2.7Cl0.3: an intergrowth of BiOCuSe and Bi2O2Se stabilized by the addition of a third anion
Gibson, Q. D., Dyer, M. S., Whitehead, G. F. S., Alaria, J., Pitcher, M. J., Edwards, H. J., . . . Rosseinsky, M. J. (2017). Bi4O4Cu1.7Se2.7Cl0.3: an intergrowth of BiOCuSe and Bi2O2Se stabilized by the addition of a third anion. Journal of the American Chemical Society, 139(44), 15568-15571. doi:10.1021/jacs.7b06168
Stable and Ordered Amide Frameworks Synthesised Under Reversible Conditions which Facilitate Error Checking
Stewart, D. (2017). Stable and Ordered Amide Frameworks Synthesised Under Reversible Conditions which Facilitate Error Checking. Nature Communications, 8. doi:10.1038/s41467-017-01423-5
Ion Dynamics and CO<sub>2</sub> Absorption Properties of Nb-, Ta-, and Y-Doped Li<sub>2</sub>ZrO<sub>3</sub> Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations
Dunstan, M. T., Schlogelhofer, H. L., Griffin, J. M., Dyer, M. S., Gaultois, M. W., Lau, C. Y., . . . Grey, C. P. (2017). Ion Dynamics and CO<sub>2</sub> Absorption Properties of Nb-, Ta-, and Y-Doped Li<sub>2</sub>ZrO<sub>3</sub> Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations. JOURNAL OF PHYSICAL CHEMISTRY C, 121(40), 21877-21886. doi:10.1021/acs.jpcc.7b05888
Phonon-glass electron-crystal behaviour by A site disorder in n-type thermoelectric oxides
Daniels, L. M., Savvin, S. N., Pitcher, M. J., Dyer, M. S., Claridge, J. B., Ling, S., . . . Rosseinsky, M. J. (2017). Phonon-glass electron-crystal behaviour by A site disorder in n-type thermoelectric oxides. ENERGY & ENVIRONMENTAL SCIENCE, 10(9), 1917-1922. doi:10.1039/c7ee01510k
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
AgBiI<sub>4</sub> as a Lead-Free Solar Absorber with Potential Application in Photovoltaics
Sansom, H. C., Whitehead, G. F. S., Dyer, M. S., Zanella, M., Manning, T. D., Pitcher, M. J., . . . Rosseinsky, M. J. (2017). AgBiI<sub>4</sub> as a Lead-Free Solar Absorber with Potential Application in Photovoltaics. CHEMISTRY OF MATERIALS, 29(4), 1538-1549. doi:10.1021/acs.chemmater.6b04135
2016
La<sub>3</sub>Li<sub>3</sub>W<sub>2</sub>O<sub>12</sub>: Ionic Diffusion in a Perovskite with Lithium on both A- and 6-Sites
Santibanez-Mendieta, A. B., Didier, C., Inglis, K. K., Corkett, A. J., Pitcher, M. J., Zanella, M., . . . Rosseinsky, M. J. (2016). La<sub>3</sub>Li<sub>3</sub>W<sub>2</sub>O<sub>12</sub>: Ionic Diffusion in a Perovskite with Lithium on both A- and 6-Sites. CHEMISTRY OF MATERIALS, 28(21), 7833-7851. doi:10.1021/acs.chemmater.6b03220
Interface control by chemical and dimensional matching in an oxide heterostructure
O'Sullivan, M., Hadermann, J., Dyer, M. S., Turner, S., Alaria, J., Manning, T. D., . . . Rosseinsky, M. J. (2016). Interface control by chemical and dimensional matching in an oxide heterostructure. Nature Chemistry, 8, 347-353. doi:10.1038/NCHEM.2441
2015
Computational Identification and Experimental Realization of Lithium Vacancy Introduction into the Olivine LiMgPO<sub>4</sub>
Enciso-Maldonado, L., Dyer, M. S., Jones, M. D., Li, M., Payne, J. L., Pitcher, M. J., . . . Rosseinsky, M. J. (2015). Computational Identification and Experimental Realization of Lithium Vacancy Introduction into the Olivine LiMgPO<sub>4</sub>. CHEMISTRY OF MATERIALS, 27(6), 2074-2091. doi:10.1021/cm504518q
1D self-assembly of chemisorbed thymine on Cu(110) driven by dispersion forces
Temprano, I., Thomas, G., Haq, S., Dyer, M. S., Latter, E. G., Darling, G. R., . . . Raval, R. (2015). 1D self-assembly of chemisorbed thymine on Cu(110) driven by dispersion forces. JOURNAL OF CHEMICAL PHYSICS, 142(10). doi:10.1063/1.4907721
ChemInform Abstract: Photocatalytic Water Oxidation by a Pyrochlore Oxide upon Irradiation with Visible Light: Rhodium Substitution into Yttrium Titanate.
Kiss, B., Didier, C., Johnson, T., Manning, T. D., Dyer, M. S., Cowan, A. J., . . . Rosseinsky, M. J. (2015). ChemInform Abstract: Photocatalytic Water Oxidation by a Pyrochlore Oxide upon Irradiation with Visible Light: Rhodium Substitution into Yttrium Titanate.. ChemInform, 46(13). doi:10.1002/chin.201513021
Tilt engineering of spontaneous polarization and magnetization above 300 K in a bulk layered perovskite
Pitcher, M., Mandal, P., Dyer, M., Alaria, J., Borisov, P., Niu, H., . . . Rosseinsky, M. (2015). Tilt engineering of spontaneous polarization and magnetization above 300 K in a bulk layered perovskite. Science, 347(6220), 420-424. doi:10.1126/science.1262118
2014
Photocatalytic Water Oxidation by a Pyrochlore Oxide upon Irradiation with Visible Light: Rhodium Substitution Into Yttrium Titanate
Kiss, B., Didier, C., Johnson, T., Manning, T. D., Dyer, M. S., Cowan, A. J., . . . Rosseinsky, M. J. (2014). Photocatalytic Water Oxidation by a Pyrochlore Oxide upon Irradiation with Visible Light: Rhodium Substitution Into Yttrium Titanate. Angewandte Chemie, 126(52), 14708-14712. doi:10.1002/ange.201407179
Photocatalytic Water Oxidation by a Pyrochlore Oxide upon Irradiation with Visible Light: Rhodium Substitution Into Yttrium Titanate
Kiss, B., Didier, C., Johnson, T., Manning, T. D., Dyer, M. S., Cowan, A. J., . . . Rosseinsky, M. J. (2014). Photocatalytic Water Oxidation by a Pyrochlore Oxide upon Irradiation with Visible Light: Rhodium Substitution Into Yttrium Titanate. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53(52), 14480-14484. doi:10.1002/anie.201407179
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. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 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>. CHEMICAL SCIENCE, 5(4), 1493-1505. doi:10.1039/c3sc52734d
Engineered spatial inversion symmetry breaking inan oxide heterostructure built from isosymmetricroom-temperature magnetically orderedcomponents†
Alaria, J., Borisov, P., Dyer, M. S., Manning, T. D., Lepadatu, S., Cain, M. G., . . . Rosseinsky, M. J. (2014). Engineered spatial inversion symmetry breaking inan oxide heterostructure built from isosymmetricroom-temperature magnetically orderedcomponents†. Chemical Science, 5(4), 1599-1610. doi:10.1039/C3SC53248H
2013
Engineered spatial inversion symmetry breaking in an oxide heterostructure built from isosymmetric room-temperature magnetically ordered components
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
2012
Structure and stability of weakly chemisorbed ethene adsorbed on low-index Cu surfaces: performance of density functionals with van der Waals interactions
Hanke, F., Dyer, M. S., Bjork, J., & Persson, M. (2012). Structure and stability of weakly chemisorbed ethene adsorbed on low-index Cu surfaces: performance of density functionals with van der Waals interactions. JOURNAL OF PHYSICS-CONDENSED MATTER, 24(42). doi:10.1088/0953-8984/24/42/424217
Artificial Construction of the Layered Ruddlesden-Popper Manganite La<sub>2</sub>Sr<sub>2</sub>Mn<sub>3</sub>O<sub>10</sub> by Reflection High Energy Electron Diffraction Monitored Pulsed Laser Deposition
Palgrave, R. G., Borisov, P., Dyer, M. S., McMitchell, S. R. C., Darling, G. R., Claridge, J. B., . . . Rosseinsky, M. J. (2012). Artificial Construction of the Layered Ruddlesden-Popper Manganite La<sub>2</sub>Sr<sub>2</sub>Mn<sub>3</sub>O<sub>10</sub> by Reflection High Energy Electron Diffraction Monitored Pulsed Laser Deposition. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134(18), 7700-7714. doi:10.1021/ja211138x
Chemical Bonding and Atomic Structure in Y<sub>2</sub>O<sub>3</sub>:ZrO<i>2</i>-SrTiO<i>3</i> Layered Heterostructures
Dyer, M. S., Darling, G. R., Claridge, J. B., & Rosseinsky, M. J. (2012). Chemical Bonding and Atomic Structure in Y<sub>2</sub>O<sub>3</sub>:ZrO<i>2</i>-SrTiO<i>3</i> Layered Heterostructures. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51(14), 3418-3422. doi:10.1002/anie.201108068
2011
Tailoring Homochirality at Surfaces: Going Beyond Molecular Handedness
Forster, M., Dyer, M. S., Persson, M., & Raval, R. (2011). Tailoring Homochirality at Surfaces: Going Beyond Molecular Handedness. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133(40), 15992-16000. doi:10.1021/ja202986s
Clean Coupling of Unfunctionalized Porphyrins at Surfaces To Give Highly Oriented Organometallic Oligomers
Haq, S., Hanke, F., Dyer, M. S., Persson, M., Iavicoli, P., Amabilino, D. B., & Raval, R. (2011). Clean Coupling of Unfunctionalized Porphyrins at Surfaces To Give Highly Oriented Organometallic Oligomers. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133(31), 12031-12039. doi:10.1021/ja201389u
Understanding the Interaction of the Porphyrin Macrocycle to Reactive Metal Substrates: Structure, Bonding, and Adatom Capture
Dyer, M. S., Robin, A., Haq, S., Raval, R., Persson, M., & Klimes, J. (2011). Understanding the Interaction of the Porphyrin Macrocycle to Reactive Metal Substrates: Structure, Bonding, and Adatom Capture. ACS NANO, 5(3), 1831-1838. doi:10.1021/nn102610k
Assembly of Chiral Amino-Acids at Surfaces from a Single Molecule Perspective: Proline on Cu(110)
Forster, M., Dyer, M. S., Persson, M., & Raval, R. (2011). Assembly of Chiral Amino-Acids at Surfaces from a Single Molecule Perspective: Proline on Cu(110). TOPICS IN CATALYSIS, 54(1-4), 13-19. doi:10.1007/s11244-011-9634-9
ChemInform Abstract: Stabilization of a Complex Perovskite Superstructure under Ambient Conditions: Influence of Cation Composition and Ordering, and Evaluation as an SOFC Cathode.
Demont, A., Dyer, M. S., Sayers, R., Thomas, M. F., Tsiamtsouri, M., Niu, H. N., . . . Rosseinsky, M. J. (2011). ChemInform Abstract: Stabilization of a Complex Perovskite Superstructure under Ambient Conditions: Influence of Cation Composition and Ordering, and Evaluation as an SOFC Cathode.. ChemInform, 42(9). doi:10.1002/chin.201109009
Mapping Complex Chiral Adlayers: A Truly Random 2-D Solid Solution of (<i>RS</i>)-3-Pyrroline-2-Carboxylic Acid on Cu(110)
Forster, M., Dyer, M. S., Barrett, S. D., Persson, M., & Raval, R. (2011). Mapping Complex Chiral Adlayers: A Truly Random 2-D Solid Solution of (<i>RS</i>)-3-Pyrroline-2-Carboxylic Acid on Cu(110). JOURNAL OF PHYSICAL CHEMISTRY C, 115(4), 1180-1185. doi:10.1021/jp1065314
Visible Light Photo-oxidation of Model Pollutants Using CaCu<sub>3</sub>Ti<sub>4</sub>O<sub>12</sub>: An Experimental and Theoretical Study of Optical Properties, Electronic Structure, and Selectivity
Clark, J. H., Dyer, M. S., Palgrave, R. G., Ireland, C. P., Darwent, J. R., Claridge, J. B., & Rosseinsky, M. J. (2011). Visible Light Photo-oxidation of Model Pollutants Using CaCu<sub>3</sub>Ti<sub>4</sub>O<sub>12</sub>: An Experimental and Theoretical Study of Optical Properties, Electronic Structure, and Selectivity. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133(4), 1016-1032. doi:10.1021/ja1090832
Visible light photo-oxidation of model pollutants using CaCu <inf>3</inf>Ti<inf>4</inf>O<inf>12</inf>: An experimental and theoretical study of optical properties, electronic structure, and selectivity
Clark, J. H., Dyer, M. S., Palgrave, R. G., Ireland, C. P., Darwent, J. R., Claridge, J. B., & Rosseinsky, M. J. (2011). Visible light photo-oxidation of model pollutants using CaCu <inf>3</inf>Ti<inf>4</inf>O<inf>12</inf>: An experimental and theoretical study of optical properties, electronic structure, and selectivity. Journal of the American Chemical Society, 133(4), 1016-1032. doi:10.1021/jal090832
2010
Reversible Bond Formation in a Gold-Atom-Organic-Molecule Complex as a Molecular Switch
Mohn, F., Repp, J., Gross, L., Meyer, G., Dyer, M. S., & Persson, M. (2010). Reversible Bond Formation in a Gold-Atom-Organic-Molecule Complex as a Molecular Switch. PHYSICAL REVIEW LETTERS, 105(26). doi:10.1103/PhysRevLett.105.266102
Stabilization of a Complex Perovskite Superstructure under Ambient Conditions: Influence of Cation Composition and Ordering, and Evaluation as an SOFC Cathode
Demont, A., Dyer, M. S., Sayers, R., Thomas, M. F., Tsiamtsouri, M., Niu, H. N., . . . Rosseinsky, M. J. (2010). Stabilization of a Complex Perovskite Superstructure under Ambient Conditions: Influence of Cation Composition and Ordering, and Evaluation as an SOFC Cathode. CHEMISTRY OF MATERIALS, 22(24), 6598-6615. doi:10.1021/cm102475n
Inside Cover: Unexpected Deformations Induced by Surface Interaction and Chiral Self‐Assembly of Co<sup>II</sup>‐Tetraphenylporphyrin (Co‐TPP) Adsorbed on Cu(110): A Combined STM and Periodic DFT Study (Chem. Eur. J. 38/2010)
Donovan, P., Robin, A., Dyer, M. S., Persson, M., & Raval, R. (2010). Inside Cover: Unexpected Deformations Induced by Surface Interaction and Chiral Self‐Assembly of Co<sup>II</sup>‐Tetraphenylporphyrin (Co‐TPP) Adsorbed on Cu(110): A Combined STM and Periodic DFT Study (Chem. Eur. J. 38/2010). Chemistry – A European Journal, 16(38), 11498. doi:10.1002/chem.201090189
Unexpected Deformations Induced by Surface Interaction and Chiral Self-Assembly of Co<SUP>II</SUP>-Tetraphenylporphyrin (Co-TPP) Adsorbed on Cu(110): A Combined STM and Periodic DFT Study
Donovan, P., Robin, A., Dyer, M. S., Persson, M., & Raval, R. (2010). Unexpected Deformations Induced by Surface Interaction and Chiral Self-Assembly of Co<SUP>II</SUP>-Tetraphenylporphyrin (Co-TPP) Adsorbed on Cu(110): A Combined STM and Periodic DFT Study. CHEMISTRY-A EUROPEAN JOURNAL, 16(38), 11641-11652. doi:10.1002/chem.201001776
A Racemic Conglomerate Nipped in the Bud: A Molecular View of Enantiomer Cross-Inhibition of Conglomerate Nucleation at a Surface
Robin, A., Iavicoli, P., Wurst, K., Dyer, M. S., Haq, S., Amabilino, D. B., & Raval, R. (2010). A Racemic Conglomerate Nipped in the Bud: A Molecular View of Enantiomer Cross-Inhibition of Conglomerate Nucleation at a Surface. CRYSTAL GROWTH & DESIGN, 10(10), 4516-4525. doi:10.1021/cg100806w
The nature of the observed free-electron-like state in a PTCDA monolayer on Ag(111)
Dyer, M. S., & Persson, M. (2010). The nature of the observed free-electron-like state in a PTCDA monolayer on Ag(111). NEW JOURNAL OF PHYSICS, 12. doi:10.1088/1367-2630/12/6/063014
STM fingerprint of molecule-adatom interactions in a self-assembled metal-organic surface coordination network on Cu(111)
Bjork, J., Matena, M., Dyer, M. S., Enache, M., Lobo-Checa, J., Gade, L. H., . . . Persson, M. (2010). STM fingerprint of molecule-adatom interactions in a self-assembled metal-organic surface coordination network on Cu(111). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12(31), 8815-8821. doi:10.1039/c003660a
2D Random Organization of Racemic Amino Acid Mono layers Driven by Nanoscale Adsorption Footprints: Pro line on Cu(110)
Forster, M., Dyer, M. S., Persson, M., & Raval, R. (2010). 2D Random Organization of Racemic Amino Acid Mono layers Driven by Nanoscale Adsorption Footprints: Pro line on Cu(110). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 49(13), 2344-2348. doi:10.1002/anie.200904979
2D random organization of racemic amino acid monolayers driven by nanoscale adsorption footprints: Proline on Cu(110)
Forster, M., Dyer, M. S., Persson, M., & Raval, R. (2010). 2D random organization of racemic amino acid monolayers driven by nanoscale adsorption footprints: Proline on Cu(110). Angewandte Chemie - International Edition, 49(13), 2344-2348. doi:10.1002/anie.200904979
Aggregation and Contingent Metal/Surface Reactivity of 1,3,8,10-Tetraazaperopyrene (TAPP) on Cu(111)
Matena, M., Stoehr, M., Riehm, T., Bjoerk, J., Martens, S., Dyer, M. S., . . . Gade, L. H. (2010). Aggregation and Contingent Metal/Surface Reactivity of 1,3,8,10-Tetraazaperopyrene (TAPP) on Cu(111). CHEMISTRY-A EUROPEAN JOURNAL, 16(7), 2079-2091. doi:10.1002/chem.200902596
2009
Tailoring Bicomponent Supramolecular Nanoporous Networks: Phase Segregation, Polymorphism, and Glasses at the Solid-Liquid Interface
Palma, C. -A., Bjork, J., Bonini, M., Dyer, M. S., Llanes-Pallas, A., Bonifazi, D., . . . Samori, P. (2009). Tailoring Bicomponent Supramolecular Nanoporous Networks: Phase Segregation, Polymorphism, and Glasses at the Solid-Liquid Interface. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131(36), 13062-13071. doi:10.1021/ja9032428
Adsorption and Organization of the Organic Radical 3-Carboxyproxyl on a Cu(110) Surface: A Combined STM, RAIRS, and DFT Study
Robin, A., Marnell, L., Bjork, J., Dyer, M. S., Bermudez, P. S., Haq, S., . . . Raval, R. (2009). Adsorption and Organization of the Organic Radical 3-Carboxyproxyl on a Cu(110) Surface: A Combined STM, RAIRS, and DFT Study. JOURNAL OF PHYSICAL CHEMISTRY C, 113(30), 13223-13230. doi:10.1021/jp9017579
Probing Conformers and Adsorption Footprints at the Single-Molecule Level in a Highly Organized Amino Acid Assembly of (S)-Proline on Cu(110)
Forster, M., Dyer, M. S., Persson, M., & Raval, R. (2009). Probing Conformers and Adsorption Footprints at the Single-Molecule Level in a Highly Organized Amino Acid Assembly of (S)-Proline on Cu(110). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131(29), 10173-10181. doi:10.1021/ja9020364
2008
The nature of highly anisotropic free-electron-like states in a glycinate monolayer on Cu(100)
Dyer, M. S., & Persson, M. (2008). The nature of highly anisotropic free-electron-like states in a glycinate monolayer on Cu(100). JOURNAL OF PHYSICS-CONDENSED MATTER, 20(31). doi:10.1088/0953-8984/20/31/312002
The nature of highly anisotropic free-electron-like states in a glycinate monolayer on Cu(100)
Dyer, M., & Persson, M. (2008). The nature of highly anisotropic free-electron-like states in a glycinate monolayer on Cu(100). Journal of Physics: Condensed Matter, 20, 312002.
2007
Nano-architectures by covalent assembly of molecular building blocks
Grill, L., Dyer, M., Lafferentz, L., Persson, M., Peters, M. V., & Hecht, S. (2007). Nano-architectures by covalent assembly of molecular building blocks. NATURE NANOTECHNOLOGY, 2(11), 687-691. doi:10.1038/nnano.2007.346
2006
Quantum Delocalization of Hydrogen in the Li<sub>2</sub>NH Crystal
Zhang, C., Dyer, M., & Alavi, A. (2006). Quantum Delocalization of Hydrogen in the Li<sub>2</sub>NH Crystal. ChemInform, 37(8). doi:10.1002/chin.200608006
Using Quantum Mechanics to Investigate the Location and Diffusion of Hydrogen and its Isotopes in Metals
Dyer, M. S. (2006). Using Quantum Mechanics to Investigate the Location and Diffusion of Hydrogen and its Isotopes in Metals. (PhD Thesis, University of Cambridge).
2005
Quantum delocalization of hydrogen in the Li<sub>2</sub>NH crystal
Zhang, C. J., Dyer, M., & Alavi, A. (2005). Quantum delocalization of hydrogen in the Li<sub>2</sub>NH crystal. JOURNAL OF PHYSICAL CHEMISTRY B, 109(47), 22089-22091. doi:10.1021/jp054961h
Quantum diffusion of hydrogen and isotopes in metals
Dyer, M., Zhang, C. J., & Alavi, A. (2005). Quantum diffusion of hydrogen and isotopes in metals. CHEMPHYSCHEM, 6(9), 1711-1715. doi:10.1002/cphc.200400638