Tom J. P. Irons

发表

Efficient Calculation of Molecular Integrals over London Atomic Orbitals.

Tom J. P. Irons, J. Zemen, A. M. Teale, 2017, Journal of chemical theory and computation.

Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method.

T. Helgaker, M. Withnall, Tom J. P. Irons, 2020, The journal of physical chemistry. A.

Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches.

Tom J. P. Irons, A. M. Teale, G. David, 2021, Journal of chemical theory and computation.

Exact constraints and appropriate norms in machine-learned exchange-correlation functionals.

Tom J. P. Irons, A. M. Teale, Yi Yao, 2022, The Journal of chemical physics.

An Embedded Fragment Method for Molecules in Strong Magnetic Fields

Tom J. P. Irons, A. M. Teale, G. David, 2022, Journal of chemical theory and computation.

Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study

P. Geerlings, Tom J. P. Irons, A. M. Teale, 2022, Molecular Physics.

Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method

Tom J. P. Irons, A. M. Teale, B. Huynh, 2022, Molecular Physics.

Optimizing Molecular Geometries in Strong Magnetic Fields

Tom J. P. Irons, A. M. Teale, G. David, 2021, Journal of chemical theory and computation.

Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection

P. Gori-Giorgi, A. Savin, Tom J. P. Irons, 2016, Journal of chemical theory and computation.

Capturing the electron-electron cusp with the coupling-constant averaged exchange-correlation hole: A case study for Hooke's atoms.

Tom J. P. Irons, A. M. Teale, Jianwei Sun, 2023, The Journal of chemical physics.

Connections between variation principles at the interface of wave-function and density-functional theories.

T. Helgaker, Tom J. P. Irons, J. Zemen, 2017, The Journal of chemical physics.

Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT.

P. Gori-Giorgi, Tom J. P. Irons, A. M. Teale, 2017, Physical chemistry chemical physics : PCCP.

Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods

Tom J. P. Irons, A. M. Teale, Meilani Wibowo, 2021, Journal of chemical theory and computation.

The coupling constant averaged exchange–correlation energy density

Tom J. P. Irons, A. M. Teale, 2015 .

Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs

Tom J. P. Irons, A. M. Teale, Adam Garner, 2021, Chemistry.

Analysing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory.

T. Helgaker, Tom J. P. Irons, A. M. Teale, 2020, The journal of physical chemistry. A.