publications
recent publications in chronological order. generated by jekyll-scholar.
2024
- Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid ElectrolytesAdvanced Energy Materials 2024
- Mapping inorganic crystal chemical space2024
- Dual-Anion Strategy Induces Dual Enhancement Toward Ultrashort Phase-Matching Wavelength in Deep-UV Transparent d0 Transition Metal OxyfluoridesACS Materials Letters 2024
2023
- Unified Graph Neural Network Force-field for the Periodic Table for SolidsDigital Discovery 2023
- Versatile domain mapping of scanning electron nanobeam diffraction datasets utilising variational autoencoders.npj Comput Mater 2023
- Predicting Thermoelectric Transport Properties from Composition with Attention-based Deep LearningMachine Learning: Science and Technology 2023
- Using generative adversarial networks to match experimental and simulated inelastic neutron scattering dataDigital Discovery 2023
- Crystal Structure Generation with Autoregressive Large Language ModelingarXiv preprint arXiv:2307.04340 2023
- Co-Substituted BiFeO3: Electronic, Ferroelectric, and Thermodynamic Properties from First PrinciplesAdvanced Theory and Simulations 2023
- Element similarity in high-dimensional materials representationsDigital Discovery 2023
- A neural network reconstruction approach for obtaining parallax-free X-ray powder diffraction computed tomography data from large samples2023
2022
- Distributed representations of atoms and materials for machine learningnpj Computational Materials 2022
- Interpretable and explainable machine learning for materials science and chemistryAccounts of Materials Research 2022
- Mixed-anion mixed-cation perovskite (FAPbI 3) 0.875 (MAPbBr 3) 0.125: an ab initio molecular dynamics studyJournal of Materials Chemistry A 2022
- Breaking the Aristotype: Featurization of Polyhedral Distortions in Perovskite CrystalsChemistry of Materials 2022
- Origin of Ferroelectricity in Two Prototypical Hybrid Organic–Inorganic PerovskitesJournal of the American Chemical Society 2022
- Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learningarXiv preprint arXiv:2205.10084 2022
- Ultralow work function of the electride Sr 3 CrN 3Physical Chemistry Chemical Physics 2022
- Machine learning approaches for accelerating the discovery of thermoelectric materials2022
- Machine Learning in Materials Science2022
- UnlockNN: Uncertainty quantification for neural network models of chemical systemsJournal of Open Source Software 2022
- Design of New Ternary Nitrides for Photovoltaic Applications via High-Throughput CalculationsThe Journal of Physical Chemistry C 2022
- A flexible, scalable generative network for self-supervised tomographic image reconstructionchemarXiv preprint 10.26434/chemrxiv-2022-xnlqz 2022
2021
- Interpretable, calibrated neural networks for analysis and understanding of inelastic neutron scattering dataJournal of Physics: Condensed Matter 2021
- Linking in situ charge accumulation to electronic structure in doped SrTiO3 reveals design principles for hydrogen-evolving photocatalystsNature Materials 2021
- Revealing the potential crystal structures of earth-abundant nontoxic photovoltaic CuBiI4Crystal Growth & Design 2021
- A deep convolutional neural network for real-time full profile analysis of big powder diffraction datanpj Computational Materials 2021
- Bandgap engineering in the configurational space of solid solutions via machine learning:(Mg, Zn) O case studyThe Journal of Physical Chemistry Letters 2021
- Best practices in machine learning for chemistryNature chemistry 2021
- Tilt and shift polymorphism in molecular perovskitesMaterials Horizons 2021
- Determining the maximum information gain and optimizing experimental design in neutron reflectometry using the Fisher informationJournal of Applied Crystallography 2021
- Entropy-based active learning of graph neural network surrogate models for materials propertiesThe Journal of Chemical Physics 2021
- Cycling Rate-Induced Spatially-Resolved Heterogeneities in Commercial Cylindrical Li-Ion BatteriesSmall methods 2021
- Revealing the crystal structures and relative dielectric constants of fluorinated silicon oxidesJournal of Materials Chemistry C 2021
2020
- Machine learning and big scientific dataPhilosophical Transactions of the Royal Society A 2020
- Differentiating the role of organic additives to assemble open framework aluminosilicates using INS spectroscopyPhysical Chemistry Chemical Physics 2020
- Understanding the balance of entropy and enthalpy in hydrogen–halide noncovalent bondingThe Journal of Physical Chemistry Letters 2020
- Modeling the dielectric constants of crystals using machine learningThe Journal of Chemical Physics 2020
- Understanding dynamic properties of materials using neutron spectroscopy and atomistic simulationJournal of Physics Communications 2020
- Computers in neutron scienceJournal of Physics Communications 2020
- DLSR: a solution to the parallax artefact in X-ray diffraction computed tomography dataJournal of Applied Crystallography 2020
2019
- Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matchingJournal of Applied Physics 2019
- Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applicationsAPL Materials 2019
- Anderson localization in transition metal oxides and its application in neuromorphic circuitryIn APS March Meeting Abstracts 2019
- Designing interfaces in energy materials applications with first-principles calculationsnpj Computational Materials 2019
- Data-driven discovery of photoactive quaternary oxides using first-principles machine learningChemistry of Materials 2019
- Tuning the negative thermal expansion behavior of the metal–organic framework Cu3BTC2 by retrofittingJournal of the American Chemical Society 2019
- SMACT: Semiconducting materials by analogy and chemical theoryJournal of Open Source Software 2019
- Metal-free perovskites for non linear optical materialsChemical Science 2019
- Local Coordination in Metal-Organic Frameworks Probed in the Vibrational and Optical Regime by EELSMicroscopy and Microanalysis 2019
- Mutual insight on ferroelectrics and hybrid halide perovskites: a platform for future multifunctional energy conversionAdvanced Materials 2019
- Experimental evidence for vibrational entropy as driving parameter of flexibility in the metal–organic framework ZIF-4 (zn)Chemistry of Materials 2019
- Designing functional ferroelectric interfaces from first-principles: Dipoles and band bending at oxide heterojunctionsNew Journal of Physics 2019
- Heterostructure engineering of a reverse water gas shift photocatalystAdvanced Science 2019
- CO2 Photoreduction: Heterostructure Engineering of a Reverse Water Gas Shift Photocatalyst (Adv. Sci. 22/2019)Advanced Science 2019
- Quick-start guide for first-principles modelling of semiconductor interfacesJPhys Energy 2019
2018
- Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structureChemical science 2018
- Materials discovery by chemical analogy: role of oxidation states in structure predictionFaraday Discussions 2018
- Band engineering of carbon nitride monolayers by N-type, P-type, and isoelectronic doping for photocatalytic applicationsACS applied materials & interfaces 2018
- An Unusual Phase Transition Driven by Vibrational Entropy Changes in a Hybrid Organic–Inorganic PerovskiteAngewandte Chemie 2018
- Machine learning for molecular and materials scienceNature 2018
- Development of a computational method for simple DFT calculation of pore volume and surface area of porous materialsIn ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2018
- Bismuth chalcohalides as earth-abundant and non-toxic photovoltaicsIn ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2018
- Quick-start guide for first-principles modelling of semiconductor interfacesJournal of Physics: Energy 2018
- The chemical forces underlying octahedral tilting in halide perovskitesJournal of Materials Chemistry C 2018
- Hydrogen bonding versus entropy: revealing the underlying thermodynamics of the hybrid organic–inorganic perovskite [CH3NH3] PbBr3Chemistry of Materials 2018
- Computational Design of Photovoltaic Materials2018
- Subwavelength spatially resolved coordination chemistry of metal–organic framework glass blendsJournal of the American Chemical Society 2018
2017
- Theory of ionization potentials of nonmetallic solidsPhysical Review B 2017
- Chemical bonding at the metal–organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO 2Journal of Materials Chemistry A 2017
- Electroactive nanoporous metal oxides and chalcogenides by chemical designChemistry of materials 2017
- Atomistic simulations of methylammonium lead halide layers on pbtio3 (001) surfacesThe Journal of Physical Chemistry C 2017
- Pt surface segregation in L10-FePt nano-grainsScripta Materialia 2017
- Designing porous electronic thin-film devices: band offsets and heteroepitaxyFaraday Discussions 2017
- Heterogeneous catalytic hydrogenation of CO 2 by metal oxides: defect engineering–perfecting imperfectionChemical Society Reviews 2017
- Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworksJournal of Materials Chemistry C 2017
- MOFs modeling and theory: general discussionFaraday Discussions 2017
- Electronic, magnetic and photophysical properties of MOFs and COFs: general discussionFaraday Discussions 2017
- Halide perovskite heteroepitaxy: bond formation and carrier confinement at the PbS–CsPbBr3 interfaceThe Journal of Physical Chemistry C 2017
- How strong is the hydrogen bond in hybrid perovskites?The journal of physical chemistry letters 2017
2016
- Role of amine–cavity interactions in determining the structure and mechanical properties of the ferroelectric hybrid perovskite [NH3NH2] Zn (HCOO) 3Chemistry of Materials 2016
- Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskitesJournal of Materials Chemistry C 2016
- Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materialsJournal of Materials Chemistry A 2016
- Hole conduction pathways in transparent amorphous tin oxidesIn APS March Meeting Abstracts 2016
- Simple Rules for Solid-state Design: From Bulk to InterfaceIn APS March Meeting Abstracts 2016
- Interplay of orbital and relativistic effects in bismuth oxyhalides: BiOF, BiOCl, BiOBr, and BiOIChemistry of materials 2016
- Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cellsApplied Physics Letters 2016
- Computational materials design of crystalline solidsChemical Society Reviews 2016
- Analysis of electrostatic stability and ordering in quaternary perovskite solid solutionsPhysical Review B 2016
- The effect of bean origin and temperature on grinding roasted coffeeScientific reports 2016
- Lone-pair stabilization in transparent amorphous tin oxides: a potential route to p-type conduction pathwaysChemistry of Materials 2016
- Organised chaos: entropy in hybrid inorganic–organic systems and other materialsChemical Science 2016
- Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materialsPhysical Review B 2016
- Computational screening of all stoichiometric inorganic materialsChem 2016
- Realistic surface descriptions of heterometallic interfaces: the case of TiWC coated in noble metalsThe Journal of Physical Chemistry Letters 2016
- Ultrafast carrier dynamics in BiVO 4 thin film photoanode material: interplay between free carriers, trapped carriers and low-frequency lattice vibrationsJournal of Materials Chemistry A 2016
- Chemical principles for electroactive metal–organic frameworksMRS Bulletin 2016
- Ultrafast carrier dynamics in BiVO 4: Interplay between free carriers, trapped carriers and low-frequency lattice vibrationsIn 2016 41st International Conference on Infrared, Millimeter, and Terahertz waves (IRMMW-THz) 2016
- Magnetic coupling in a hybrid Mn (II) acetylene dicarboxylatePhysical Chemistry Chemical Physics 2016