Matthew S. Dyer
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View article: Control of Magnetism via <i>B</i>-Site Order and Disorder in Y<sub>2</sub>NiTiO<sub>6</sub> Perovskite
Control of Magnetism via <i>B</i>-Site Order and Disorder in Y<sub>2</sub>NiTiO<sub>6</sub> Perovskite Open
The first reported phase in the Y2O3-NiO-TiO2 chemical space, the Y2NiTiO6 perovskite undergoes a temperature-induced order-disorder transition. Above ∼1700 K, it adopts the structure …
View article: High Rate Capability and Cycling Stability in Multi‐Domain Nanocomposite LiNi<sub>1–</sub><i><sub>x</sub></i>Ti<sub>3</sub><i><sub>x</sub></i><sub>/4</sub>O<sub>2</sub> Positive Electrodes
High Rate Capability and Cycling Stability in Multi‐Domain Nanocomposite LiNi<sub>1–</sub><i><sub>x</sub></i>Ti<sub>3</sub><i><sub>x</sub></i><sub>/4</sub>O<sub>2</sub> Positive Electrodes Open
LiNiO 2 positive electrode materials for lithium‐ion batteries have experienced a revival of interest due to increasing technological energy demands. Herein a specific Ti 4+ substitution is targeted into LiNiO 2 to access new compositions …
View article: Topology Augmented with Geometry in the Assembly of Structural Databases: Kagome Intermetallics
Topology Augmented with Geometry in the Assembly of Structural Databases: Kagome Intermetallics Open
Creation of well‐curated databases tailored to specific structural motifs can underpin and drive materials discovery, as the properties of materials are governed by composition and structure. The role of such motifs in directing the intric…
View article: Advancing intercalation strategies in layered hybrid perovskites by bringing together synthesis and simulations
Advancing intercalation strategies in layered hybrid perovskites by bringing together synthesis and simulations Open
Finding ways to modify the electronic structure of halide perovskites is desireable as they have applications in a variety of devices, from photovoltaics to LEDs. Additionally, designing functional materials can be facilitated through the …
View article: MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures
MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures Open
Geometry optimization of atomic structures is a common and crucial task in computational chemistry and materials design. Following the learning to optimize paradigm, we propose a new multi-agent reinforcement learning method called Multi-A…
View article: 649 Paediatric Bicycle Friction Burns: A Case Series and Algorithm for Treatment
649 Paediatric Bicycle Friction Burns: A Case Series and Algorithm for Treatment Open
Aim To understand the mechanism behind this increasingly common injury and the best algorithm for treatment. Method We reviewed all paediatric friction burns from the wheels/spokes of bicycles, that presented to our major burns centre betw…
View article: Classification and statistical analysis of structural disorder in crystalline materials
Classification and statistical analysis of structural disorder in crystalline materials Open
Approximately 50% of entries in the Inorganic Crystal Structure Database (ICSD; https://www.fiz-karlsruhe.de/en) exhibit some form of structural disorder. This work aims to provide a thorough analysis of structurally disordered materials w…
View article: Discovery of Crystalline Inorganic Solids in the Digital Age
Discovery of Crystalline Inorganic Solids in the Digital Age Open
ConspectusThis Account considers how the discovery of crystalline inorganic materials, defined as their experimental realization in the laboratory, can benefit from computation: computational predictions afford candidates for laboratory ex…
View article: Self‐Poled Halide Perovskite Ruddlesden‐Popper Ferroelectric‐Photovoltaic Semiconductor Thin Films and Their Energy Harvesting Properties
Self‐Poled Halide Perovskite Ruddlesden‐Popper Ferroelectric‐Photovoltaic Semiconductor Thin Films and Their Energy Harvesting Properties Open
Ambient energy harvesters with multi‐source energy harvesting capabilities are highly desirable for developing compact and sustainable power solutions for emerging technologies such as the Internet of Things. In this study, thin films of l…
View article: Enhanced performance in transparent conducting materials at the interface of a wide band gap semiconductor and a correlated metal
Enhanced performance in transparent conducting materials at the interface of a wide band gap semiconductor and a correlated metal Open
PLD prepared SrNbO 3 thin films on SrTiO 3 show enhanced carrier concentrations and mobilities due to charge transfer at the interface. Their performance surpasses optimised correlated metals and rivals doped semiconductors, even at lower …
View article: Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials
Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials Open
We curate experimental datasets and use them to train ML models for accelerating the identification of transparent conductors, demonstrating how ML can reveal candidates that may have been previously overlooked as viable transparent conduc…
View article: Digital features of chemical elements extracted from local geometries in crystal structures
Digital features of chemical elements extracted from local geometries in crystal structures Open
Local Environment-induced Atomic Features (LEAF) incorporate structural insights in inorganic crystals into interpretable elemental descriptors for predicting structures and properties of materials described solely as compositions.
View article: Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation
Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation Open
K 3 coronene is computationally predicted and synthesised. Crystal structure solution reveals a highly disordered structure with evidence of local spin-singlet formation from magnetic property and EPR measurements.
View article: Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials
Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials Open
Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases. Despite the promising advances, data-driven methods face co…
View article: Local structure-induced atomic features
Local structure-induced atomic features Open
Local structure-induced atomic features (LEAFs) are extracted through comprehensive statistical analysis of the geometries of inorganic crystal structures. As a result, LEAFs afford modelling of materials solely as compositions while incor…
View article: Exploration of Chemical Space Through Automated Reasoning
Exploration of Chemical Space Through Automated Reasoning Open
The vast size of composition space poses a significant challenge for materials chemistry: exhaustive enumeration of potentially interesting compositions is typically infeasible, hindering assessment of important criteria ranging from novel…
View article: Exploration of Chemical Space Through Automated Reasoning
Exploration of Chemical Space Through Automated Reasoning Open
The vast size of composition space poses a significant challenge for materials chemistry: exhaustive enumeration of potentially interesting compositions is typically infeasible, hindering assessment of important criteria ranging from novel…
View article: Assembly of the Tricyclic Core of Alopecurone C by Asymmetric Donor/Donor Carbene C–H Insertion
Assembly of the Tricyclic Core of Alopecurone C by Asymmetric Donor/Donor Carbene C–H Insertion Open
Two routes to assemble the complete tricyclic core of alopecurone C are described. In the first-generation route, an efficient synthesis of the “eastern” half of the target, including a decagram-scale rhodium-catalyzed C–H insertion reacti…
View article: La Substitution into the Melilite Derivative Ca<sub>5</sub>Ga<sub>6</sub>O<sub>14</sub>: Prediction, Synthesis and Ionic Conductivity
La Substitution into the Melilite Derivative Ca<sub>5</sub>Ga<sub>6</sub>O<sub>14</sub>: Prediction, Synthesis and Ionic Conductivity Open
Melilite-type gallates of general formula RE1+xAE1-xGa3O7+x/2 are of interest for their ability to host mobile interstitial oxide ions in [Ga3O7+x
View article: Realization of Extreme Nonstoichiometry in Gadolinium Aluminate Garnets by Glass Crystallization Synthesis
Realization of Extreme Nonstoichiometry in Gadolinium Aluminate Garnets by Glass Crystallization Synthesis Open
The garnet aluminates RE3Al5O12 (RE = Gd - Lu, Y) are an important class of optical materials with a range of applications. Typically, they do not tolerate large deviations from ideal stoichiometry, and their luminescence properties are co…
View article: Recognition and order of multiple sidechains by metal–organic framework enhances the separation of hexane isomers
Recognition and order of multiple sidechains by metal–organic framework enhances the separation of hexane isomers Open
Porous materials perform molecular sorting, separation and transformation by interaction between their framework structures and the substrates. Proteins also interact with molecules to effect chemical transformations, but rely on the preci…
View article: Recognition and order of multiple sidechains by metal–organic framework enhances the separation of hexane isomers
Recognition and order of multiple sidechains by metal–organic framework enhances the separation of hexane isomers Open
Porous materials perform molecular sorting, separation and transformation by interaction between their framework structures and the substrates. Proteins also interact with molecules to effect chemical transformations, but rely on the preci…
View article: Navigation through High-dimensional Chemical Space: Discovery of Ba5Y13[SiO4]8O8.5 and Ba3Y2[Si2O7]2
Navigation through High-dimensional Chemical Space: Discovery of Ba5Y13[SiO4]8O8.5 and Ba3Y2[Si2O7]2 Open
Two compounds were discovered in the well-studied BaO-Y2O3-SiO2 phase field. Two different experimental routines were used for the exploration of this system due to the differences of synthetic conditions and competition with a glass field…
View article: Shi arrangements and low elements in Coxeter groups
Shi arrangements and low elements in Coxeter groups Open
Given an arbitrary Coxeter system and a non‐negative integer , the ‐Shi arrangement of is a subarrangement of the Coxeter hyperplane arrangement of . The classical Shi arrangement () was introduced in the case of affine Weyl groups by Shi …
View article: Realization of extreme nonstoichiometry in gadolinium aluminate garnet phosphors by nonequilibrium synthesis
Realization of extreme nonstoichiometry in gadolinium aluminate garnet phosphors by nonequilibrium synthesis Open
Rare-earth aluminates with the cubic garnet structure are an important class of optical materials with a range of technological applications. When synthesized as ceramics or single crystals, these materials do not tolerate large deviations…
View article: 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
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 Open
Ge 4+ substitution into the recently discovered superionic conductor Li 7 Si 2 S 7 I is demonstrated by synthesis of Li 7 Si 2–x Ge x S 7 I, where x ≤1.2. The anion packing and tetrahedral silicon location of Li 7 Si 2 S 7 I are retained u…
View article: 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
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 Open
Ge 4+ substitution into the recently discovered superionic conductor Li 7 Si 2 S 7 I is demonstrated by synthesis of Li 7 Si 2–x Ge x S 7 I, where x ≤1.2. The anion packing and tetrahedral silicon location of Li 7 Si 2 S 7 I are retained u…
View article: First Order Methods for Geometric Optimization of Crystals: Experimental Analysis
First Order Methods for Geometric Optimization of Crystals: Experimental Analysis Open
The geometric optimization of crystal structures is a procedure widely used in computational chemistry that changes the geometrical placement of the particles inside a structure. It is called structural relaxation and constitutes a local m…
View article: Accelerating Metal-Organic Framework Discovery via Synthesisability Prediction: The MFD Evaluation Method for One-Class Classification Models
Accelerating Metal-Organic Framework Discovery via Synthesisability Prediction: The MFD Evaluation Method for One-Class Classification Models Open
Machine learning has found wide application in the materials field, particularly in discovering structure-property relationships. However, its potential in predicting synthetic accessibility of materials remains relatively unexplored due t…
View article: First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations
First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations Open
Crystal structures are important formations, bases of materials used in everyday life. A lot of effort is dedicated to the creation of new materials, starting from the study and combination of crystal structures' properties[1] through the …