Andrew J. Logsdail

University of Wales Institute Cardiff — Singapore

Materials Science · Physical Sciences

28h-index5.2kcitations152works2.32yr avg
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Research Topics

Catalytic Processes in Materials Science(44), Machine Learning in Materials Science(26), Zeolite Catalysis and Synthesis(21), nanoparticles nucleation surface interactions(20), Advanced Chemical Physics Studies(19)

Publications151 total

Practical integration of machine learning into <i>ab initio</i> calculations and workflows: Accelerating the SCF cycle via density matrix predictions
The Journal of Chemical Physics·2026Open Access
Author response for "&lt;i&gt;Ab initio&lt;/i&gt; insights into support-induced sulfur resistance of Ni-based reforming catalysts"
2026
Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions
2026Open Access
The Important Role of Alloy–Oxide Interfaces in Controlling Methanol Formation in CO <sub>2</sub> Hydrogenation
ACS Catalysis·2026· 1 citedOpen Access
<i>Ab initio</i> insights into support-induced sulfur resistance of Ni-based reforming catalysts
Catalysis Science & Technology·2026Open Access
Role of monodentate formate in product selectivity for CO <sub>2</sub> hydrogenation on Pd-based alloy catalysts
Faraday Discussions·2026Open Access
Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions
2025Open Access
Mixture-of-Experts Transformers for Faithfully Deorbitalized Meta-GGA Density Functionals
2025Open Access
Mixture-of-Experts Transformers for Faithfully Deorbitalized Meta-GGA Density Functionals
2025Open Access
A General Pythonic Framework for DFT-in-DFT and WF-in-DFT Embedding
2025Open Access
Author response for "Machine learning generalised DFT+ &lt;i&gt;U&lt;/i&gt; projectors in a numerical atom-centred orbital framework"
2025
Machine learning generalised DFT+U projectors in a numerical atom-centred orbital framework
2025Open Access
Ab initio insights into support-induced sulfur resistance of Ni-based reforming catalysts
2025Open Access
Author response for "Machine learning generalised DFT+ &lt;i&gt;U&lt;/i&gt; projectors in a numerical atom-centred orbital framework"
2025
Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions
2025Open Access
Polymorph-Induced Reducibility and Electron Trapping Energetics of Nb and W Dopants in TiO <sub>2</sub>
The Journal of Physical Chemistry C·2025· 2 citedOpen Access
Polymorph-induced reducibility and electron trapping energetics of Nb and W dopants in TiO2
2025Open Access
Machine learning generalised DFT+U projectors in a numerical atom-centred orbital framework
2025Open Access
Polymorph-induced reducibility and electron trapping energetics of Nb and W dopants in TiO2
2025Open Access
Author response for "A computational study of the formation of surface methoxy species in H-SSZ-13 and H-SAPO-34 frameworks"
2025
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Frequent Co-authors

C. Richard A. Catlow(28), Alexey A. Sokol(12), Roy L. Johnston(8), Paul Sherwood(7), David O. Scanlon(6), Thomas W. Keal(6), Lara Kabalan(6), Scott M. Woodley(5), Graham J. Hutchings(5), Stefan A. F. Nastase(5), Anna L. Gould(5), John Buckeridge(4), Christopher A. Downing(4), Igor Kowalec(4), Z. Y. Li(4), Aron Walsh(3), Alberto Roldán(3), Isla E. Gow(3), Naomi Lawes(3), Stuart H. Taylor(3)