Publications
2025
Superstructure Formation through Coupled Anion and Cation Ordering in Cu-Substituted Lead Oxyapatites
Scheifers, J. P., Richardson, A. J. D., Lin, H., Niu, H., Daniels, L. M., Gaultois, M. W., . . . Rosseinsky, M. J. (2025). Superstructure Formation through Coupled Anion and Cation Ordering in Cu-Substituted Lead Oxyapatites. Chemistry of Materials. doi:10.1021/acs.chemmater.4c03130
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
Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informatics
Moran, M., Gaultois, M. W., Gusev, V. V., Antypov, D., & Rosseinsky, M. J. (2025). Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informatics. Digital Discovery, 4(3), 790-811. doi:10.1039/d4dd00202d
Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials
Ottomano, F., Goulermas, J. Y., Gusev, V., Savani, R., Gaultois, M. W., Manning, T. D., . . . Rosseinsky, M. J. (2025). Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials. Digital Discovery. doi:10.1039/d5dd00010f
2024
Exploring the Thermal and Ionic Transport of Cu<sup>+</sup> Conducting Argyrodite Cu<sub>7</sub>PSe<sub>6</sub>
Ghata, A., Bernges, T., Maus, O., Wankmiller, B., Naik, A. A., Bustamante, J., . . . Zeier, W. G. (2024). Exploring the Thermal and Ionic Transport of Cu<sup>+</sup> Conducting Argyrodite Cu<sub>7</sub>PSe<sub>6</sub>. Advanced Energy Materials, 14(46). doi:10.1002/aenm.202402039
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
Discovery of high-performance dielectric materials with machine-learning-guided search
Riebesell, J., Surta, T. W., Goodall, R. E. A., Gaultois, M. W., & Lee, A. A. (2024). Discovery of high-performance dielectric materials with machine-learning-guided search. Cell Reports Physical Science, 5(10), 102241. doi:10.1016/j.xcrp.2024.102241
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
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), 054110. doi:10.1063/5.0180818
2023
Evolution of Short-Range Order of Amorphous GeTe Upon Structural Relaxation Obtained by TEM Diffractometry and RMC Methods.
Stenz, C., Pries, J., Surta, T. W., Gaultois, M. W., & Wuttig, M. (2023). Evolution of Short-Range Order of Amorphous GeTe Upon Structural Relaxation Obtained by TEM Diffractometry and RMC Methods.. Advanced science (Weinheim, Baden-Wurttemberg, Germany), 10(36), e2304323. doi:10.1002/advs.202304323
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
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. (2023). 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
Assessment of an electrochemical advanced oxidation system for removal of pharmaceutical compounds at the Vaudreuil-Dorion municipal wastewater treatment facility
Daghrir, R., Ouerd, N., Patterson-Fortin, L. M., Boutros, J., Vo Duy, S., Sauve, S., . . . Smith, R. (2023). Assessment of an electrochemical advanced oxidation system for removal of pharmaceutical compounds at the Vaudreuil-Dorion municipal wastewater treatment facility. ENVIRONMENTAL SCIENCE-WATER RESEARCH & TECHNOLOGY. doi:10.1039/d3ew00432
Site-Net: using global self-attention and real-space supercells to capture long-range interactions in crystal structures
Moran, M., Gaultois, M. W., Gusev, V. V., & Rosseinsky, M. J. (2023). Site-Net: using global self-attention and real-space supercells to capture long-range interactions in crystal structures. Digital Discovery, 2(5), 1297-1310. doi:10.1039/d3dd00005b
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
Metrics for quantifying isotropy in high dimensional unsupervised clustering tasks in a materials context.
Spark plasma sintering routes to consolidated inorganic functional materials
Gaultois, M. W., & Wesley Surta, T. (2023). Spark plasma sintering routes to consolidated inorganic functional materials. In Comprehensive Inorganic Chemistry III (pp. 111-127). Elsevier. doi:10.1016/b978-0-12-823144-9.00074-1
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
Random projections and kernelised leave one cluster out cross validation: universal baselines and evaluation tools for supervised machine learning of material properties
Durdy, S., Gaultois, M. W., Gusev, V. V., Bollegala, D., & Rosseinsky, M. J. (2022). Random projections and kernelised leave one cluster out cross validation: universal baselines and evaluation tools for supervised machine learning of material properties. Digital Discovery, 1(6), 763-778. doi:10.1039/d2dd00039c
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
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
2021
High-Throughput Discovery of a Rhombohedral Twelve-Connected Zirconium-Based Metal-Organic Framework with Ordered Terephthalate and Fumarate Linkers
Tollitt, A. M., Vismara, R., Daniels, L. M., Antypov, D., Gaultois, M. W., Katsoulidis, A. P., & Rosseinsky, M. J. (2021). High-Throughput Discovery of a Rhombohedral Twelve-Connected Zirconium-Based Metal-Organic Framework with Ordered Terephthalate and Fumarate Linkers. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60(52), 26939-26946. doi:10.1002/anie.202108150
High‐Throughput Discovery of a Rhombohedral Twelve‐Connected Zirconium‐Based Metal‐Organic Framework with Ordered Terephthalate and Fumarate Linkers
Tollitt, A. M., Vismara, R., Daniels, L. M., Antypov, D., Gaultois, M. W., Katsoulidis, A. P., & Rosseinsky, M. J. (2021). High‐Throughput Discovery of a Rhombohedral Twelve‐Connected Zirconium‐Based Metal‐Organic Framework with Ordered Terephthalate and Fumarate Linkers. Angewandte Chemie, 133(52), 27145-27152. doi:10.1002/ange.202108150
Machine Learning Prediction of Metal-Organic Framework Guest Accessibility from Linker and Metal Chemistry
Pétuya, R., Durdy, S., Antypov, D., Gaultois, M., Berry, N., Darling, G., . . . Rosseinsky, M. (n.d.). Machine Learning Prediction of Metal-Organic Framework Guest Accessibility from Linker and Metal Chemistry. doi:10.17638/datacat.liverpool.ac.uk/1494
Exploring the Role of Cluster Formation in UiO Family Hf Metal-Organic Frameworks with <i>in Situ</i> X-ray Pair Distribution Function Analysis
Firth, F. C. N., Gaultois, M. W., Wu, Y., Stratford, J. M., Keeble, D. S., Grey, C. P., & Cliffe, M. J. (2021). Exploring the Role of Cluster Formation in UiO Family Hf Metal-Organic Frameworks with <i>in Situ</i> X-ray Pair Distribution Function Analysis. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143(47), 19668-19683. doi:10.1021/jacs.1c06990
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
<i>Operando</i> Studies of Iodine Species in an Advanced Oxidative Water Treatment Reactor
Moustafa, A., Evans, A., Hofstetter, S., Boutros, J., Pourrezaei, P., Zhang, C., . . . Gaultois, M. W. (2021). <i>Operando</i> Studies of Iodine Species in an Advanced Oxidative Water Treatment Reactor. ACS ES&T WATER, 1(11), 2293-2304. doi:10.1021/acsestwater.1c00149
Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry
Vasylenko, A., Gamon, J., Duff, B., Gusev, V., Daniels, L., Zanella, M., . . . Rosseinsky, M. (n.d.). Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry. In The raw ICSD-2017 data used in this study is available at https://www.github.com/lrcfmd/PhaseFieldRanking. The distribution of the phase fields’ rankings, computed phase field’s energy profile (convex hull) and experimental data generated in this study are available here. The X-ray crystallographic coordinates for the structure reported in this study have been deposited at the Cambridge Crystallographic Data Centre (CCDC), under deposition number 2023329. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif. The code (implementation of VAE and Phase Field Ranking method) developed for this work is available at https://www.github.com/lrcfmd/PhaseFieldRanking. https://doi.org/10.5281/zenodo.5113851. doi:10.17638/datacat.liverpool.ac.uk/1157
High-throughput discovery of a rhombohedral twelve-connected zirconium-based metal-organic framework with ordered terephthalate and fumarate linkers
Tollitt, A., Vismara, R., Daniels, L., Antypov, D., Katsoulidis, A., Gaultois, M., & Rosseinsky, M. (n.d.). High-throughput discovery of a rhombohedral twelve-connected zirconium-based metal-organic framework with ordered terephthalate and fumarate linkers. doi:10.17638/datacat.liverpool.ac.uk/1460
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
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
Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch
Gibson, Q., Zhao, T., Daniels, L., Walker, H., Daou, R., Hebert, S., . . . Rosseinsky, M. (n.d.). Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch. doi:10.17638/datacat.liverpool.ac.uk/1239
Operando Studies of Iodine Species in an Advanced Oxidative Water Treatment Reactor
Operando Studies of Iodine Species in an Advanced Oxidative Water Treatment Reactor
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. 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., 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
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
Sb-5<i>s</i> lone pair dynamics and collinear magnetic ordering in Ba<sub>2</sub>FeSbSe<sub>5</sub>
Maier, S., Gaultois, M. W., Matsubara, N., Surta, W., Damay, F., Hebert, S., . . . Gascoin, F. (2021). Sb-5<i>s</i> lone pair dynamics and collinear magnetic ordering in Ba<sub>2</sub>FeSbSe<sub>5</sub>. PHYSICAL REVIEW B, 103(5). doi:10.1103/PhysRevB.103.054115
Operando Studies of Iodine Species in an Advanced Oxidative Water Treatment Reactor
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. (2020). One class classification as a practical approach for accelerating π–π co-crystal discovery. Chemical Science. doi:10.1039/d0sc04263c
Fermi Surface Geometry
Derunova, E., Gayles, J., Sun, Y., Gaultois, M. W., & Ali, M. N. (2020). Fermi Surface Geometry. Retrieved from http://arxiv.org/abs/2007.05525v2
Tracking the evolution of a single composite particle during redox cycling for application in H-2 production
Neagu, D., Papaioannou, E. I., Tjaden, B., Lu, X., Mak, C. -M., Gaultois, M. W., . . . Metcalfe, I. S. (2020). Tracking the evolution of a single composite particle during redox cycling for application in H-2 production. Scientific Reports, 10(1). doi:10.1038/s41598-020-62237-y
Evidence of Cosmic Impact at Abu Hureyra, Syria at the Younger Dryas Onset (∼12.8 ka): High-temperature melting at >2200 °C
Moore, A. M. T., Kennett, J. P., Napier, W. M., Bunch, T. E., Weaver, J. C., LeCompte, M., . . . West, A. (2020). Evidence of Cosmic Impact at Abu Hureyra, Syria at the Younger Dryas Onset (∼12.8 ka): High-temperature melting at >2200 °C. SCIENTIFIC REPORTS, 10(1). doi:10.1038/s41598-020-60867-w
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
Uncorrelated Bi off-centering and the insulator-to-metal transition in ruthenium A<sub>2</sub>Ru<sub>2</sub>O<sub>7</sub> pyrochlores
Laurita, G., Puggioni, D., Hickox-Young, D., Rondinelli, J. M., Gaultois, M. W., Page, K., . . . Seshadri, R. (2019). Uncorrelated Bi off-centering and the insulator-to-metal transition in ruthenium A<sub>2</sub>Ru<sub>2</sub>O<sub>7</sub> pyrochlores. PHYSICAL REVIEW MATERIALS, 3(9). doi:10.1103/PhysRevMaterials.3.095003
Unlocking the key to persistent luminescence with X-ray absorption spectroscopy: a local structure investigation of Cr-substituted spinel-type phosphors
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. doi:10.1039/c9cp02655j
When do Anisotropic Magnetic Susceptibilities Lead to Large NMR Shifts? Exploring Particle Shape Effects in the Battery Electrode Material LiFePO4.
Pigliapochi, R., O'Brien, L., Pell, A. J., Gaultois, M. W., Janssen, Y., Khalifah, P., & Grey, C. P. (2019). When do Anisotropic Magnetic Susceptibilities Lead to Large NMR Shifts? Exploring Particle Shape Effects in the Battery Electrode Material LiFePO4.. Journal of the American Chemical Society, 141(33), 13089-13100. doi:10.1021/jacs.9b04674
High-temperature structure of Co<sub>3</sub>O<sub>4</sub>: Understanding spinel inversion using <i>in situ</i> and <i>ex situ</i> measurements
Sparks, T. D., Gurlo, A., Bekheet, M. F., Gaultois, M. W., Cherkashinin, G., Laversenne, L., & Clarke, D. R. (2019). High-temperature structure of Co<sub>3</sub>O<sub>4</sub>: Understanding spinel inversion using <i>in situ</i> and <i>ex situ</i> measurements. PHYSICAL REVIEW B, 99(10). doi:10.1103/PhysRevB.99.104104
Mechanical properties of the ferroelectric metal-free perovskite [MDABCO](NH4)I-3
Ehrenreich, M. G., Zeng, Z., Burger, S., Warren, M. R., Gaultois, M. W., Tan, J. -C., & Kieslich, G. (2019). Mechanical properties of the ferroelectric metal-free perovskite [MDABCO](NH4)I-3. CHEMICAL COMMUNICATIONS, 55(27), 3911-3914. doi:10.1039/c9cc00580c
Control of Metal-Organic Framework Crystallization by Metastable Intermediate Pre-equilibrium Species
Yeung, H. H. -M., Sapnik, A. F., Massingberd-Mundy, F., Gaultois, M. W., Wu, Y., Fraser, D. A. X., . . . Goodwin, A. L. (2019). Control of Metal-Organic Framework Crystallization by Metastable Intermediate Pre-equilibrium Species. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 58(2), 566-571. doi:10.1002/anie.201810039
Control of Metal–Organic Framework Crystallization by Metastable Intermediate Pre‐equilibrium Species
Yeung, H. H., Sapnik, A. F., Massingberd‐Mundy, F., Gaultois, M. W., Wu, Y., Fraser, D. A. X., . . . Goodwin, A. L. (2019). Control of Metal–Organic Framework Crystallization by Metastable Intermediate Pre‐equilibrium Species. Angewandte Chemie, 131(2), 576-581. doi:10.1002/ange.201810039
2018
Interface Instability in LiFePO<sub>4</sub>-Li<sub>3+x</sub>P<sub>1-x</sub>Si<sub>x</sub>O<sub>4</sub> All-Solid-State Batteries
Groh, M. F., Sullivan, M. J., Gaultois, M. W., Pecher, O., Griffith, K. J., & Grey, C. P. (2018). Interface Instability in LiFePO<sub>4</sub>-Li<sub>3+x</sub>P<sub>1-x</sub>Si<sub>x</sub>O<sub>4</sub> All-Solid-State Batteries. CHEMISTRY OF MATERIALS, 30(17), 5886-5895. doi:10.1021/acs.chemmater.8b01746
A high temperature gas flow environment for neutron total scattering studies of complex materials
Olds, D., Mills, R. A., McDonnell, M. T., Liu, J., Kim, J. R., Dunstan, M. T., . . . Page, K. (2018). A high temperature gas flow environment for neutron total scattering studies of complex materials. REVIEW OF SCIENTIFIC INSTRUMENTS, 89(9). doi:10.1063/1.5033464
Mixed X-Site Formate-Hypophosphite Hybrid Perovskites
Wu, Y., Halat, D. M., Wei, F., Binford, T., Seymour, I. D., Gaultois, M. W., . . . Cheetham, A. K. (2018). Mixed X-Site Formate-Hypophosphite Hybrid Perovskites. CHEMISTRY-A EUROPEAN JOURNAL, 24(44), 11309-11313. doi:10.1002/chem.201803061
Spectroscopic characterization of lithium thiophosphates by XPS and XAS - a model to help monitor interfacial reactions in all-solid-state batteries
Dietrich, C., Koerver, R., Gaultois, M. W., Kieslich, G., Cibin, G., Janek, J., & Zeier, W. G. (2018). Spectroscopic characterization of lithium thiophosphates by XPS and XAS - a model to help monitor interfacial reactions in all-solid-state batteries. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20(30), 20088-20095. doi:10.1039/c8cp01968a
The use of strontium ferrite in chemical looping systems
Marek, E., Hu, W., Gaultois, M., Grey, C. P., & Scott, S. A. (2018). The use of strontium ferrite in chemical looping systems. APPLIED ENERGY, 223, 369-382. doi:10.1016/j.apenergy.2018.04.090
Revised model for thermopower and site inversion in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Co</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math> spinel
Sparks, T. D., Gurlo, A., Gaultois, M. W., & Clarke, D. R. (2018). Revised model for thermopower and site inversion in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Co</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math> spinel. Physical Review B, 98(2). doi:10.1103/physrevb.98.024108
Study of Defect Chemistry in the System La<sub>2-<i>x</i></sub>Sr<i><sub>x</sub></i>NiO<sub>4+δ</sub> by <SUP>17</SUP>O Solid-State NMR Spectroscopy and Ni K-Edge XANES
Halat, D. M., Dunstan, M. T., Gaultois, M. W., Britto, S., & Grey, C. P. (2018). Study of Defect Chemistry in the System La<sub>2-<i>x</i></sub>Sr<i><sub>x</sub></i>NiO<sub>4+δ</sub> by <SUP>17</SUP>O Solid-State NMR Spectroscopy and Ni K-Edge XANES. CHEMISTRY OF MATERIALS, 30(14), 4556-4570. doi:10.1021/acs.chemmater.8b00747
Searching for Missing Binary Equiatomic Phases: Complex Crystal Chemistry in the Hf-In System
Oliynyk, A. O., Gaultois, M. W., Hermus, M., Morris, A. J., Mar, A., & Brgoch, J. (2018). Searching for Missing Binary Equiatomic Phases: Complex Crystal Chemistry in the Hf-In System. INORGANIC CHEMISTRY, 57(13), 7966-7974. doi:10.1021/acs.inorgchem.8b01122
Screening and Characterization of Ternary Oxides for High-Temperature Carbon Capture
Gaultois, M. W., Dunstan, M. T., Bateson, A. W., Chan, M. S. C., & Grey, C. P. (2018). Screening and Characterization of Ternary Oxides for High-Temperature Carbon Capture. CHEMISTRY OF MATERIALS, 30(8), 2535-2543. doi:10.1021/acs.chemmater.7b04679
Screening and characterization of ternary oxides for high temperature carbon capture
Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K
Mondal, A., Gaultois, M. W., Pell, A. J., Iannuzzi, M., Grey, C. P., Hutter, J., & Kaupp, M. (2018). Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14(1), 377-394. doi:10.1021/acs.jctc.7b00991
Revised model for thermopower and site inversion in Co<sub>3</sub>O<sub>4</sub> spinel
Sparks, T. D., Gurlo, A., Gaultois, M. W., & Clarke, D. R. (2018). Revised model for thermopower and site inversion in Co<sub>3</sub>O<sub>4</sub> spinel. PHYSICAL REVIEW B, 98(2). doi:10.1103/PhysRevB.98.024108;024108
2017
High-throughput DFT screening and experimental characterization of ternary oxides for high temperature carbon capture and storage
Low-dimensional quantum magnetism in Cu(NCS)<sub>2</sub>: A molecular framework material
Cliffe, M. J., Lee, J., Paddison, J. A. M., Schott, S., Mukherjee, P., Gaultois, M. W., . . . Grey, C. P. (2018). Low-dimensional quantum magnetism in Cu(NCS)<sub>2</sub>: A molecular framework material. PHYSICAL REVIEW B, 97(14). doi:10.1103/PhysRevB.97.144421
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
Unraveling the Complex Delithiation and Lithiation Mechanisms of the High Capacity Cathode Material V<sub>6</sub>O<sub>13</sub>
Meng, W., Pigliapochi, R., Bayley, P. M., Pecher, O., Gaultois, M. W., Seymour, I. D., . . . Grey, C. P. (2017). Unraveling the Complex Delithiation and Lithiation Mechanisms of the High Capacity Cathode Material V<sub>6</sub>O<sub>13</sub>. CHEMISTRY OF MATERIALS, 29(13), 5513-5524. doi:10.1021/acs.chemmater.7b00428
Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study
Sun, S., Deng, Z., Wu, Y., Wei, F., Isikgor, F. H., Brivio, F., . . . Kieslich, G. (2017). Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study. CHEMICAL COMMUNICATIONS, 53(54), 7537-7540. doi:10.1039/c7cc00995j
Metal-Organic Nanosheets Formed via Defect-Mediated Transformation of a Hafnium Metal-Organic Framework
Cliffe, M. J., Castillo-Martinez, E., Wu, Y., Lee, J., Forse, A. C., Firth, F. C. N., . . . Grey, C. P. (2017). Metal-Organic Nanosheets Formed via Defect-Mediated Transformation of a Hafnium Metal-Organic Framework. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139(15), 5397-5404. doi:10.1021/jacs.7b00106
Understanding the links between composition, polyhedral distortion, and luminescence properties in green-emitting β-Si<sub>6-<i>z</i></sub>Al<i><sub>z</sub></i>O<i><sub>z</sub></i>N<sub>8-<i>z</i></sub>:Eu<SUP>2+</SUP> phosphors
Cozzan, C., Laurita, G., Gaultois, M. W., Cohen, M., Mikhailovsky, A. A., Balasubramanian, M., & Seshadri, R. (2017). Understanding the links between composition, polyhedral distortion, and luminescence properties in green-emitting β-Si<sub>6-<i>z</i></sub>Al<i><sub>z</sub></i>O<i><sub>z</sub></i>N<sub>8-<i>z</i></sub>:Eu<SUP>2+</SUP> phosphors. JOURNAL OF MATERIALS CHEMISTRY C, 5(38), 10039-10046. doi:10.1039/c7tc03039h
2016
High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds
Oliynyk, A. O., Antono, E., Sparks, T. D., Ghadbeigi, L., Gaultois, M. W., Meredig, B., & Mar, A. (2016). High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds. CHEMISTRY OF MATERIALS, 28(20), 7324-7331. doi:10.1021/acs.chemmater.6b02724
<i>In situ</i> studies of materials for high temperature CO<sub>2</sub> capture and storage
Dunstan, M. T., Maugeri, S. A., Liu, W., Tucker, M. G., Taiwo, O. O., Gonzalez, B., . . . Grey, C. P. (2016). <i>In situ</i> studies of materials for high temperature CO<sub>2</sub> capture and storage. FARADAY DISCUSSIONS, 192, 217-240. doi:10.1039/c6fd00047a
Gd<sub>12</sub>Co<sub>5.3</sub>Bi and Gd<sub>12</sub>Co<sub>5</sub>Bi, Crystalline Doppelganger with Low Thermal Conductivities
Oliynyk, A. O., Sparks, T. D., Gaultois, M. W., Ghadbeigi, L., & Mar, A. (2016). Gd<sub>12</sub>Co<sub>5.3</sub>Bi and Gd<sub>12</sub>Co<sub>5</sub>Bi, Crystalline Doppelganger with Low Thermal Conductivities. INORGANIC CHEMISTRY, 55(13), 6625-6633. doi:10.1021/acs.inorgchem.6b00826
High Thermopower with Metallic Conductivity in <i>p</i>-Type Li-Substituted PbPdO<sub>2</sub>
Lamontagne, L. K., Laurita, G., Gaultois, M. W., Knight, M., Ghadbeigi, L., Sparks, T. D., . . . Seshadri, R. (2016). High Thermopower with Metallic Conductivity in <i>p</i>-Type Li-Substituted PbPdO<sub>2</sub>. CHEMISTRY OF MATERIALS, 28(10), 3367-3373. doi:10.1021/acs.chemmater.6b00447
Data mining our way to the next generation of thermoelectrics
Sparks, T. D., Gaultois, M. W., Oliynyk, A., Brgoch, J., & Meredig, B. (2016). Data mining our way to the next generation of thermoelectrics. SCRIPTA MATERIALIA, 111, 10-15. doi:10.1016/j.scriptamat.2015.04.026
2015
Single-step preparation and consolidation of reduced early-transition-metal oxide/metal n-type thermoelectric composites
Gaultois, M. W., Douglas, J. E., Sparks, T. D., & Seshadri, R. (2015). Single-step preparation and consolidation of reduced early-transition-metal oxide/metal n-type thermoelectric composites. AIP ADVANCES, 5(9). doi:10.1063/1.4931161
Average and Local Structure, Debye Temperature, and Structural Rigidity in Some Oxide Compounds Related to Phosphor Hosts
Denault, K. A., Brgoch, J., Kloss, S. D., Gaultois, M. W., Siewenie, J., Page, K., & Seshadri, R. (2015). Average and Local Structure, Debye Temperature, and Structural Rigidity in Some Oxide Compounds Related to Phosphor Hosts. ACS APPLIED MATERIALS & INTERFACES, 7(13), 7264-7272. doi:10.1021/acsami.5b00445
Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties
Gaultois, M. W., Oliynyk, A. O., Mar, A., Sparks, T. D., Mulholland, G. J., & Meredig, B. (2016). Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties. APL MATERIALS, 4(5). doi:10.1063/1.4952607
Rapid preparation and magnetodielectric properties of trirutile Cr<sub>2</sub>WO<sub>6</sub>
Gaultois, M. W., Kemei, M. C., Harada, J. K., & Seshadri, R. (2015). Rapid preparation and magnetodielectric properties of trirutile Cr<sub>2</sub>WO<sub>6</sub>. JOURNAL OF APPLIED PHYSICS, 117(1). doi:10.1063/1.4905486
2014
Local structure and structural rigidity of the green phosphor β-SiAlON:Eu<SUP>2+</SUP>
Brgoch, J., Gaultois, M. W., Balasubramanian, M., Page, K., Hong, B. -C., & Seshadri, R. (2014). Local structure and structural rigidity of the green phosphor β-SiAlON:Eu<SUP>2+</SUP>. APPLIED PHYSICS LETTERS, 105(18). doi:10.1063/1.4901104
Enhanced thermoelectric properties of the n-type Magneli phase WO<sub>2.90</sub>: reduced thermal conductivity through microstructure engineering
Kieslich, G., Burkhardt, U., Birkel, C. S., Veremchuk, I., Douglas, J. E., Gaultois, M. W., . . . Tremel, W. (2014). Enhanced thermoelectric properties of the n-type Magneli phase WO<sub>2.90</sub>: reduced thermal conductivity through microstructure engineering. JOURNAL OF MATERIALS CHEMISTRY A, 2(33), 13492-13497. doi:10.1039/c4ta01395f
Structural distortion below the Neel temperature in spinel GeCo<sub>2</sub>O<sub>4</sub>
Barton, P. T., Kemei, M. C., Gaultois, M. W., Moffitt, S. L., Darago, L. E., Seshadri, R., . . . Melot, B. C. (2014). Structural distortion below the Neel temperature in spinel GeCo<sub>2</sub>O<sub>4</sub>. PHYSICAL REVIEW B, 90(6). doi:10.1103/PhysRevB.90.064105
Magnetic structure in epitaxially strained Sr<sub>2</sub>CrReO<sub>6</sub> thin films by element-specific XAS and XMCD
Hauser, A. J., Lucy, J. M., Gaultois, M. W., Ball, M. R., Soliz, J. R., Choi, Y., . . . Yang, F. (2014). Magnetic structure in epitaxially strained Sr<sub>2</sub>CrReO<sub>6</sub> thin films by element-specific XAS and XMCD. PHYSICAL REVIEW B, 89(18). doi:10.1103/PhysRevB.89.180402
Consequences of Optimal Bond Valence on Structural Rigidity and Improved Luminescence Properties in Sr<i><sub>x</sub></i>Ba<sub>2-<i>x</i></sub>SiO<sub>4</sub>:Eu<SUP>2+</SUP> Orthosilicate Phosphors
Denault, K. A., Brgoch, J., Gaultois, M. W., Mikhailovsky, A., Petry, R., Winkler, H., . . . Seshadri, R. (2014). Consequences of Optimal Bond Valence on Structural Rigidity and Improved Luminescence Properties in Sr<i><sub>x</sub></i>Ba<sub>2-<i>x</i></sub>SiO<sub>4</sub>:Eu<SUP>2+</SUP> Orthosilicate Phosphors. CHEMISTRY OF MATERIALS, 26(7), 2275-2282. doi:10.1021/cm500116u
How much improvement in thermoelectric performance can come from reducing thermal conductivity?
Gaultois, M. W., & Sparks, T. D. (2014). How much improvement in thermoelectric performance can come from reducing thermal conductivity?. APPLIED PHYSICS LETTERS, 104(11). doi:10.1063/1.4869232
2013
SPS-assisted preparation of the Magneli phase WO<sub>2.90</sub> for thermoelectric applications
Kieslich, G., Birkel, C. S., Douglas, J. E., Gaultois, M., Veremchuk, I., Seshadri, R., . . . Tremel, W. (2013). SPS-assisted preparation of the Magneli phase WO<sub>2.90</sub> for thermoelectric applications. JOURNAL OF MATERIALS CHEMISTRY A, 1(42), 13050-13054. doi:10.1039/c3ta12145c
Crystal structures of spin-Jahn-Teller-ordered MgCr<sub>2</sub>O<sub>4</sub> and ZnCr<sub>2</sub>O<sub>4</sub>
Kemei, M. C., Barton, P. T., Moffitt, S. L., Gaultois, M. W., Kurzman, J. A., Seshadri, R., . . . Kim, Y. -I. (2013). Crystal structures of spin-Jahn-Teller-ordered MgCr<sub>2</sub>O<sub>4</sub> and ZnCr<sub>2</sub>O<sub>4</sub>. JOURNAL OF PHYSICS-CONDENSED MATTER, 25(32). doi:10.1088/0953-8984/25/32/326001
Data-Driven Review of Thermoelectric Materials: Performance and Resource Considerations
Gaultois, M. W., Sparks, T. D., Borg, C. K. H., Seshadri, R., Bonificio, W. D., & Clarke, D. R. (2013). Data-Driven Review of Thermoelectric Materials: Performance and Resource Considerations. CHEMISTRY OF MATERIALS, 25(15), 2911-2920. doi:10.1021/cm400893e
A case for oxygen deficiency in Gd<sub>2</sub>Ti<sub>2-<i>x</i></sub>Zr<i><sub>x</sub></i>O<sub>7</sub> pyrochlore-type oxides
Walker, J. D. S., Hayes, J. R., Gaultois, M. W., Aluri, E. R., & Grosvenor, A. P. (2013). A case for oxygen deficiency in Gd<sub>2</sub>Ti<sub>2-<i>x</i></sub>Zr<i><sub>x</sub></i>O<sub>7</sub> pyrochlore-type oxides. JOURNAL OF ALLOYS AND COMPOUNDS, 565, 44-49. doi:10.1016/j.jallcom.2013.02.152
Structural disorder, magnetism, and electrical and thermoelectric properties of pyrochlore Nd<sub>2</sub>Ru<sub>2</sub>O<sub>7</sub>
Gaultois, M. W., Barton, P. T., Birkel, C. S., Misch, L. M., Rodriguez, E. E., Stucky, G. D., & Seshadri, R. (2013). Structural disorder, magnetism, and electrical and thermoelectric properties of pyrochlore Nd<sub>2</sub>Ru<sub>2</sub>O<sub>7</sub>. JOURNAL OF PHYSICS-CONDENSED MATTER, 25(18). doi:10.1088/0953-8984/25/18/186004
2012
How temperature influences the stoichiometry of CeTi<sub>2</sub>O<sub>6</sub>
Huynh, L. T., Eger, S. B., Walker, J. D. S., Hayes, J. R., Gaultois, M. W., & Grosvenor, A. P. (2012). How temperature influences the stoichiometry of CeTi<sub>2</sub>O<sub>6</sub>. SOLID STATE SCIENCES, 14(6), 761-767. doi:10.1016/j.solidstatesciences.2012.03.030
XANES and XPS investigations of the local structure and final-state effects in amorphous metal silicates: (ZrO<sub>2</sub>)<i><sub>x</sub></i>(TiO<sub>2</sub>)<i><sub>y</sub></i>(SiO<sub>2</sub>)<sub>1-<i>x</i>-<i>y</i></sub>
Gaultois, M. W., & Grosvenor, A. P. (2012). XANES and XPS investigations of the local structure and final-state effects in amorphous metal silicates: (ZrO<sub>2</sub>)<i><sub>x</sub></i>(TiO<sub>2</sub>)<i><sub>y</sub></i>(SiO<sub>2</sub>)<sub>1-<i>x</i>-<i>y</i></sub>. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14(1), 205-217. doi:10.1039/c1cp22717c
2011
Determining the effect of Ru substitution on the thermal stability of CeFe<sub>4-<i>x</i></sub>Ru<i><sub>x</sub></i>Sb<sub>12</sub>
Sigrist, J. A., Walker, J. D. S., Hayes, J. R., Gaultois, M. W., & Grosvenor, A. P. (2011). Determining the effect of Ru substitution on the thermal stability of CeFe<sub>4-<i>x</i></sub>Ru<i><sub>x</sub></i>Sb<sub>12</sub>. SOLID STATE SCIENCES, 13(11), 2041-2048. doi:10.1016/j.solidstatesciences.2011.09.008
On the Oxidation of EuFe<sub>4</sub>Sb<sub>12</sub> and EuRu<sub>4</sub>Sb12
Peddle, J. M., Gaultois, M. W., & Grosvenor, A. P. (2011). On the Oxidation of EuFe<sub>4</sub>Sb<sub>12</sub> and EuRu<sub>4</sub>Sb12. INORGANIC CHEMISTRY, 50(13), 6263-6268. doi:10.1021/ic200619c
Investigation of coordination changes in substituted transition-metal oxides by K-edge XANES: Beyond the pre-edge
Gaultois, M. W., Greedan, J. E., & Grosvenor, A. P. (2011). Investigation of coordination changes in substituted transition-metal oxides by K-edge XANES: Beyond the pre-edge. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 184(3-6), 192-195. doi:10.1016/j.elspec.2010.08.002
Investigation of the Fe K-edge XANES Spectra from Fe<sub>1-<i>x</i></sub>Ga<i><sub>x</sub></i>SbO<sub>4</sub>: Local versus Nonlocal Excitations
Sigrist, J. A., Gaultois, M. W., & Grosvenor, A. P. (2011). Investigation of the Fe K-edge XANES Spectra from Fe<sub>1-<i>x</i></sub>Ga<i><sub>x</sub></i>SbO<sub>4</sub>: Local versus Nonlocal Excitations. JOURNAL OF PHYSICAL CHEMISTRY A, 115(10), 1908-1912. doi:10.1021/jp111520r
XANES and XPS investigations of (TiO<sub>2</sub>)<i><sub>x</sub></i>(SiO<sub>2</sub>)<sub>1-<i>x</i></sub>: the contribution of final-state relaxation to shifts in absorption and binding energies
Gaultois, M. W., & Grosvenor, A. P. (2011). XANES and XPS investigations of (TiO<sub>2</sub>)<i><sub>x</sub></i>(SiO<sub>2</sub>)<sub>1-<i>x</i></sub>: the contribution of final-state relaxation to shifts in absorption and binding energies. JOURNAL OF MATERIALS CHEMISTRY, 21(6), 1829-1836. doi:10.1039/c0jm03464a
Rare-Earth Cobalt Gallides RE<sub>4</sub>Co<sub>3</sub>Ga<sub>16</sub> (RE = Gd-Er, Y): Self-Interstitial Derivatives of RE<sub>2</sub>CoGa<sub>8</sub>
Slater, B. R., Bie, H., Gaultois, M. W., Stoyko, S. S., & Mar, A. (2011). Rare-Earth Cobalt Gallides RE<sub>4</sub>Co<sub>3</sub>Ga<sub>16</sub> (RE = Gd-Er, Y): Self-Interstitial Derivatives of RE<sub>2</sub>CoGa<sub>8</sub>. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (26), 3896-3903. doi:10.1002/ejic.201100283
2010
Coordination-Induced Shifts of Absorption and Binding Energies in the SrFe<sub>1-<i>x</i></sub>Zn<i><sub>x</sub></i>O<sub>3-δ</sub> System
Gaultois, M. W., & Grosvenor, A. P. (2010). Coordination-Induced Shifts of Absorption and Binding Energies in the SrFe<sub>1-<i>x</i></sub>Zn<i><sub>x</sub></i>O<sub>3-δ</sub> System. JOURNAL OF PHYSICAL CHEMISTRY C, 114(46), 19822-19829. doi:10.1021/jp108117d
Examination of CeFe<sub>4</sub>Sb<sub>12</sub> upon exposure to air: Is this material appropriate for use in terrestrial, high-temperature thermoelectric devices?
Sklad, A. C., Gaultois, M. W., & Grosvenor, A. P. (2010). Examination of CeFe<sub>4</sub>Sb<sub>12</sub> upon exposure to air: Is this material appropriate for use in terrestrial, high-temperature thermoelectric devices?. JOURNAL OF ALLOYS AND COMPOUNDS, 505(1), L6-L9. doi:10.1016/j.jallcom.2010.05.167
Ternary arsenides Zr(Si<i><sub>x</sub></i>As<sub>1-<i>x</i></sub>)As with PbCl<sub>2</sub>-type (0 ≤ <i>x</i> ≤ 0.4) and PbFCl-type (<i>x</i>=0.6) structures
Gaultois, M. W., Grosvenor, A. P., Blanchard, P. E. R., & Mar, A. (2010). Ternary arsenides Zr(Si<i><sub>x</sub></i>As<sub>1-<i>x</i></sub>)As with PbCl<sub>2</sub>-type (0 ≤ <i>x</i> ≤ 0.4) and PbFCl-type (<i>x</i>=0.6) structures. JOURNAL OF ALLOYS AND COMPOUNDS, 492(1-2), 19-25. doi:10.1016/j.jallcom.2009.11.125
2008
Environmentally friendly preparation of a conjugated polyazostilbene: A photophysical and electrochemical investigation
Dufresne, S., Gaultois, M., & Skene, W. G. (2008). Environmentally friendly preparation of a conjugated polyazostilbene: A photophysical and electrochemical investigation. OPTICAL MATERIALS, 30(6), 961-967. doi:10.1016/j.optmat.2007.05.031
2007
Disodium 5,5′-diamino-2,2′-ethylenedibenzenesulfonate tetrahydrate
Dufresne, S., Gaultois, M., & Skene, W. G. (2007). Disodium 5,5′-diamino-2,2′-ethylenedibenzenesulfonate tetrahydrate. ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 63, M2714-MU772. doi:10.1107/S1600536807049410
Bis(triethylammonium)4,4′-diaminotrans-stilbene-2,2′-disulfonate
Dufresne, S., Gaultois, M., & Skene, W. G. (2007). Bis(triethylammonium)4,4′-diaminotrans-stilbene-2,2′-disulfonate. ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 63, O3926-U1847. doi:10.1107/S1600536807041360