A. McSloy

发表

Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models

J. Kermode, R. Maurer, G. Dusson, 2021, npj Computational Materials.

Obtaining Electronic Properties of Molecules through Combining Density Functional Tight Binding with Machine Learning.

C. Yam, T. Frauenheim, B. Aradi, 2022, The journal of physical chemistry letters.

Mechanism of Carbon Dioxide and Water Incorporation in Ba2TiO4: A Joint Computational and Experimental Study

P. Slater, I. Trussov, P. Panchmatia, 2018 .

TBMaLT, a flexible toolkit for combining tight-binding and machine learning.

S. Ehlert, S. Grimme, T. Frauenheim, 2023, The Journal of chemical physics.

Structure and ion transport of lithium-rich Li1+xAlxTi2−x(PO4)3 with 0.3

F. Tietz, J. Cookson, S. Yeandel, 2020 .

A deep neural network for molecular wave functions in quasi-atomic minimal basis representation.

Kristof T. Schütt, M Gastegger, A McSloy, 2020, The Journal of chemical physics.

A computational study of doped olivine structured Cd2GeO4: local defect trapping of interstitial oxide ions.

P. Slater, P. Panchmatia, Pooja M. Panchmatia, 2016, Physical chemistry chemical physics : PCCP.

Structure and ion transport of lithium-rich Li1+Al Ti2−(PO4)3 with 0.3

F. Tietz, J. Cookson, S. Yeandel, 2020, Solid State Ionics.

Computational modelling of A2BO4 materials for solid oxide fuel cells

A. McSloy, 2017 .

Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States.

T. Frauenheim, B. Aradi, Guozheng Fan, 2023, Journal of chemical theory and computation.

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

J. Kermode, Berk Onat, A. Logsdail, 2024, The Journal of chemical physics.