Publications by authors named "Tom Irons"

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Ab Initio Calculation of Coupling-Constant Averaged Exchange-Correlation Holes for Spherically Symmetric Atoms.
Lin Hou, Tom J P Irons, Yanyong Wang, James W Furness, Andrew M Wibowo-Teale

J Phys Chem A· October 2024

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Capturing the electron-electron cusp with the coupling-constant averaged exchange-correlation hole: A case study for Hooke's atoms.
Lin Hou, Tom J P Irons, Yanyong Wang, James W Furness, Andrew M Wibowo-Teale

J Chem Phys· January 2024

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Magnetic optical rotation from real-time simulations in finite magnetic fields.
Benedicte Sverdrup Ofstad, Meilani Wibowo-Teale, Håkon Emil Kristiansen, Einar Aurbakken, Marios Petros Kitsaras, Tom J P Irons

J Chem Phys· November 2023

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An Embedded Fragment Method for Molecules in Strong Magnetic Fields.
Benjamin T Speake, Tom J P Irons, Meilani Wibowo, Andrew G Johnson, Grégoire David

J Chem Theory Comput· December 2022

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Exact constraints and appropriate norms in machine-learned exchange-correlation functionals.
Kanun Pokharel, James W Furness, Yi Yao, Volker Blum, Tom J P Irons

J Chem Phys· November 2022

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Revealing the exotic structure of molecules in strong magnetic fields.
Miles J Pemberton, Tom J P Irons, Trygve Helgaker, Andrew M Teale

J Chem Phys· May 2022

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Extending conceptual DFT to include external variables: the influence of magnetic fields.
Robin Francotte, Tom J P Irons, Andrew M Teale, Frank de Proft, Paul Geerlings

Chem Sci· May 2022

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Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches.
Grégoire David, Tom J P Irons, Adam E A Fouda, James W Furness, Andrew M Teale

J Chem Theory Comput· September 2021

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Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods.
Meilani Wibowo, Tom J P Irons, Andrew M Teale

J Chem Theory Comput· April 2021

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Optimizing Molecular Geometries in Strong Magnetic Fields.
Tom J P Irons, Grégoire David, Andrew M Teale

J Chem Theory Comput· April 2021

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Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method.
Matthew S Ryley, Michael Withnall, Tom J P Irons, Trygve Helgaker, Andrew M Teale

J Phys Chem A· January 2021

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Challenges for large scale simulation: general discussion.
Jan Gerit Brandenburg, Kieron Burke, Bartolomeo Civalleri, Daniel J Cole, Gábor Csányi, Tom J P Irons

Faraday Discuss· December 2020

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Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory.
Tom J P Irons, Lucy Spence, Grégoire David, Benjamin T Speake, Trygve Helgaker

J Phys Chem A· February 2020

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Connections between variation principles at the interface of wave-function and density-functional theories.
Tom J P Irons, James W Furness, Matthew S Ryley, Jan Zemen, Trygve Helgaker

J Chem Phys· October 2017

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Efficient Calculation of Molecular Integrals over London Atomic Orbitals.
Tom J P Irons, Jan Zemen, Andrew M Teale

J Chem Theory Comput· August 2017

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Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT.
Stefan Vuckovic, Tom J P Irons, Lucas O Wagner, Andrew M Teale, Paola Gori-Giorgi

Phys Chem Chem Phys· February 2017

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Exchange-Correlation Functionals via Local Interpolation along the Adiabatic Connection.
Stefan Vuckovic, Tom J P Irons, Andreas Savin, Andrew M Teale, Paola Gori-Giorgi

J Chem Theory Comput· June 2016

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Harvest of need: addressing health and safety challenges on North Carolina's farms.
Robin Tutor-Marcom, Tom Irons

N C Med J· May 2012

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