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Mixture-of-Experts Transformers for Faithfully Deorbitalized Meta-GGA Density Functionals Open

Amit Chaudhari, Andrew J. Logsdail · 2025

Meta-GGA density functional theory (DFT) is an important method in ab initio materials modelling; however, its computational cost limits applicability for generating large datasets or simulating extended length and time scales, as necessar…

Mixture-of-Experts Transformers for Faithfully Deorbitalized Meta-GGA Density Functionals Open

Amit Chaudhari, Andrew J. Logsdail · 2025

Meta-GGA density functional theory (DFT) is an important method in ab initio materials modelling; however, its computational cost limits applicability for generating large datasets or simulating extended length and time scales, as necessar…

A General Pythonic Framework for DFT-in-DFT and WF-in-DFT Embedding Open

Gabriel A. Bramley, P. V. Stishenko, Oscar van Vuren, Volker Blüm, Andrew J. Logsdail · 2025

High-level quantum mechanical (QM) simulations provide accurate electronic information of chemical systems but scale unfavourably with system size, making calculations of applied systems challenging. Hierarchical quantum mechanics in quant…

Machine learning generalised DFT+U projectors in a numerical atom-centred orbital framework Open

Amit Chaudhari, Kushagra Agrawal, Andrew J. Logsdail · 2025

Accurate electronic structure simulations of strongly correlated metal oxides are crucial for the atomic level understanding of heterogeneous catalysts, batteries and photovoltaics; but remain challenging to perform in a computationally tr…

Ab initio insights into support-induced sulfur resistance of Ni-based reforming catalysts Open

Amit Chaudhari, P. V. Stishenko, Akash Hiregange, Cory A. Hawkins, Misbah Sarwar , et al. · 2025

Ni-based catalysts are well established for industrial H2 production via methane steam reforming; however, their susceptibility to sulfur poisoning necessitates expensive desulfurisation and limits the development of low temperature proces…

Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions Open

P. V. Stishenko, Qian Chen, Julia Westermayr, Reinhard J. Maurer, Andrew J. Logsdail · 2025

Data-driven approaches offer great potential for accelerating ab initio electronic structure calculations of molecules and materials but their transferability is often limited due to the vast amount of data needed for training, including w…

Polymorph-Induced Reducibility and Electron Trapping Energetics of Nb and W Dopants in TiO <sub>2</sub> Open

Amit Chaudhari, Andrew J. Logsdail, Andrea Folli · 2025

Controlling the formation of electron polarons in TiO₂ doped with transition metals is important for the design of transparent conducting oxides for high-efficiency photovoltaics and photocatalysts with tunable reaction selectiv…

Polymorph-induced reducibility and electron trapping energetics of Nb and W dopants in TiO2 Open

Amit Chaudhari, Andrew J. Logsdail, Andrea Folli · 2025

Controlling the formation of electron polarons in TiO2 doped with transition metals is important for the design of transparent conducting oxides for high efficiency photovoltaics and photocatalysts with tuneable reaction selectivities. In …

Machine learning generalised DFT+U projectors in a numerical atom-centred orbital framework Open

Amit Chaudhari, Kushagra Agrawal, Andrew J. Logsdail · 2025

Accurate electronic structure simulations of strongly correlated metal oxides are crucial for the atomic level understanding of heterogeneous catalysts, batteries and photovoltaics; but remain challenging to perform in a computationally tr…

Polymorph-induced reducibility and electron trapping energetics of Nb and W dopants in TiO2 Open

Amit Chaudhari, Andrew J. Logsdail, Andrea Folli · 2025

Controlling the formation of electron polarons in TiO2 doped with transition metals is important for the design of transparent conducting oxides for high efficiency photovoltaics and photocatalysts with tuneable reaction selectivities. In …

Polymorph-induced reducibility and electron trapping energetics of Nb and W dopants in TiO2 Open

Amit Chaudhari, Andrew J. Logsdail, Andrea Folli · 2025

Controlling the formation of electron polarons in TiO2 doped with transition metals is important for the design of transparent conducting oxides for high efficiency photovoltaics and photocatalysts with tuneable reaction selectivities. In …

Polymorph-induced reducibility and electron trapping energetics of Nb and W dopants in TiO2 Open

Amit Chaudhari, Andrew J. Logsdail, Andrea Folli · 2025

Controlling the formation of electron polarons in TiO2 doped with transition metals is important for the design of transparent conducting oxides for high efficiency photovoltaics and photocatalysts with tuneable reaction selectivities. In …

Machine learning generalised DFT+ <i>U</i> projectors in a numerical atom-centred orbital framework Open

Amit Chaudhari, Kushagra Agrawal, Andrew J. Logsdail · 2025

We present machine learning-based workflows using symbolic regression and support vector machines to simultaneously optimise Hubbard U values and projectors, enabling accurate and efficient simulations of defects and polarons in complex me…

A computational study of the formation of surface methoxy species in H-SSZ-13 and H-SAPO-34 frameworks Open

Gabriel Bramley, Oscar van Vuren, Andrew J. Logsdail · 2025

The methanol-to-hydrocarbons (MTH) reaction on zeolites is vital for the production of higher-order hydrocarbons. The reaction mechanism for the initial steps in MTH has been investigated using electronic structure simulations and pathways…

Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations Open

P. V. Stishenko, Adam McSloy, Berk Onat, B. Hourahine, Reinhard J. Maurer , et al. · 2024

Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows toward object-based modularity. Software objectivity allows for greater flexibility in the application of electronic structure ca…

Tuning the Size of TiO<sub>2</sub>-Supported Co Nanoparticle Fischer–Tropsch Catalysts Using Mn Additions Open

M. W. Lindley, P. V. Stishenko, James W. M. Crawley, Fred Tinkamanyire, Matthew D. Smith , et al. · 2024

Modifying traditional Co/TiO₂-based Fischer-Tropsch (FT) catalysts with Mn promoters induces a selectivity shift from long-chain paraffins toward commercially desirable alcohols and olefins. In this work, we use in situ g…

Roadmap on data-centric materials science Open

Sebastian Bauer, Peter Benner, Tristan Bereau, Volker Blüm, Mario Boley , et al. · 2024

Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transforma…

Exfoliated Polymeric Carbon Nitride Nanosheets for Photocatalytic Applications Open

Junhao Huang, Marcus Klahn, Xinxin Tian, Xingchao Dai, Jabor Rabeah , et al. · 2024

Exfoliation into a 2D nanosheet structure can lead to enhanced surface activity and unique optical and electronic properties in polymeric carbon nitride (PCN). In this study, four common exfoliation strategies (liquid ultrasonication, ther…

Fundamental Structural and Electronic Understanding of Palladium Catalysts on Nitride and Oxide Supports Open

Junhao Huang, Marcus Klahn, Xinxin Tian, Stephan Bartling, Anna Zimina , et al. · 2024

The nature of the support can fundamentally affect the function of a heterogeneous catalyst. For the novel type of isolated metal atom catalysts, sometimes referred to as single‐atom catalysts, systematic correlations are still rare. Here,…

Roadmap on Data-Centric Materials Science Open

Matthias Scheffler, Sebastian Bauer, Peter Benner, Tristan Bereau, Volker Blüm , et al. · 2024

Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transforma…

Roadmap on Data-Centric Materials Science Open

Matthias Scheffler, Sebastian Bauer, Peter Benner, Tristan Bereau, Volker Blüm , et al. · 2024

Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transforma…

Roadmap on Data-Centric Materials Science Open

Matthias Scheffler, Sebastian Bauer, Peter Benner, Tristan Bereau, Volker Blüm , et al. · 2024

Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transforma…

Roadmap on Data-Centric Materials Science Open

Sebastian Bauer, Peter Benner, Tristan Bereau, Volker Blüm, Mario Boley , et al. · 2024

Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transforma…

First principles investigation of manganese catalyst structure and coordination in the <i>p</i>-xylene oxidation process Open

Harry N. Thomas, Duncan F. Wass, Caroline A. Offiler, Keith Whiston, Andrew J. Logsdail · 2024

The oxidation of p -xylene to terephtalic acid is important for the production of polyethylene terephthalate (PET). This work investigates the coordination of the Mn catalyst species under operating conditions.

Anchoring highly dispersed metal nanoparticles by strong electrostatic adsorption (SEA) on a dealuminated beta zeolite for catalysis Open

Run Zou, Gabriel A. Bramley, Shanshan Xu, Sarayute Chansai, Monik Panchal , et al. · 2023

Enhanced interaction between metal precursors and silanol nests was demonstrated on a silanol-rich dealuminated beta zeolite by strong electrostatic adsorption, leading to the formation of highly dispersed Ni nanoparticles for effective ca…

Computational Study of the Solid-State Incorporation of Sn(II) Acetate into Zeolite β Open

Owain T. Beynon, Alun Owens, Giulia Tarantino, Ceri Hammond, Andrew J. Logsdail · 2023

Sn-doped zeolites are potent Lewis acid catalysts for important reactions in the context of green and sustainable chemistry; however, their synthesis can have long reaction times and harsh chemical requirements, presenting an obstacle to s…

Evaluating the Role of Anharmonic Vibrations in Zeolite β Materials Open

Owain T. Beynon, Alun Owens, Christian Carbogno, Andrew J. Logsdail · 2023

The characterization of zeolitic materials is often facilitated by spectroscopic analysis of vibrations, which informs about the bonding character of the substrate and any adsorbents. Computational simulations aid the interpretation of the…

Stability of Single Gold Atoms on Defective and Doped Diamond Surfaces Open

Shayantan Chaudhuri, Andrew J. Logsdail, Reinhard J. Maurer · 2023

Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures in electrocatalytic applicati…

Investigation of the Pd<sub>(1−x)</sub>Zn <sub>x</sub> alloy phase diagram using ab initio modelling approaches Open

Lara Kabalan, Igor Kowalec, Santiago Rigamonti, Maria Troppenz, Claudia Draxl , et al. · 2023

The identification of the stable phases in alloy materials is challenging because composition affects the structural stability of different intermediate phases. Computational simulation, via multiscale modelling approaches, can significant…

Stability of Single Metal Atoms on Defective and Doped Diamond Surfaces Open

Shayantan Chaudhuri, Andrew J. Logsdail, Reinhard J. Maurer · 2023

Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic applicat…

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