Irons TJP - Search Results

1

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

Irons TJP, Spence L, David G, Speake BT, Helgaker T, Teale AM. Irons TJP, et al. J Phys Chem A. 2020 Feb 20;124(7):1321-1333. doi: 10.1021/acs.jpca.9b10833. Epub 2020 Feb 10. J Phys Chem A. 2020. PMID: 31986039

2

Exchange-Correlation Functionals via Local Interpolation along the Adiabatic Connection.

Vuckovic S, Irons TJ, Savin A, Teale AM, Gori-Giorgi P. Vuckovic S, et al. J Chem Theory Comput. 2016 Jun 14;12(6):2598-610. doi: 10.1021/acs.jctc.6b00177. Epub 2016 May 17. J Chem Theory Comput. 2016. PMID: 27116427 Free PMC article.

3

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

Vuckovic S, Irons TJ, Wagner LO, Teale AM, Gori-Giorgi P. Vuckovic S, et al. Phys Chem Chem Phys. 2017 Feb 22;19(8):6169-6183. doi: 10.1039/c6cp08704c. Phys Chem Chem Phys. 2017. PMID: 28230218

4

Efficient Calculation of Molecular Integrals over London Atomic Orbitals.

Irons TJP, Zemen J, Teale AM. Irons TJP, et al. J Chem Theory Comput. 2017 Aug 8;13(8):3636-3649. doi: 10.1021/acs.jctc.7b00540. Epub 2017 Jul 27. J Chem Theory Comput. 2017. PMID: 28692291

5

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

Irons TJP, Furness JW, Ryley MS, Zemen J, Helgaker T, Teale AM. Irons TJP, et al. J Chem Phys. 2017 Oct 7;147(13):134107. doi: 10.1063/1.4985883. J Chem Phys. 2017. PMID: 28987103

6

Challenges for large scale simulation: general discussion.

Brandenburg JG, Burke K, Civalleri B, Cole DJ, Csányi G, David G, Gidopoulos NI, Gowland D, Helgaker T, Herbst MF, Hourahine B, Irons TJP, Jacob CR, Loos PF, Mehta N, Mulay MR, Neugebauer J, Pernal K, Pribram-Jones A, Romaniello P, Ryder MR, Savin A, Sirbu D, Skylaris CK, Truhlar DG, Wetherell J, Yang W. Brandenburg JG, et al. Among authors: irons tjp. Faraday Discuss. 2020 Dec 4;224(0):309-332. doi: 10.1039/D0FD90024A. Faraday Discuss. 2020. PMID: 33227116 No abstract available.

7

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

Ryley MS, Withnall M, Irons TJP, Helgaker T, Teale AM. Ryley MS, et al. Among authors: irons tjp. J Phys Chem A. 2021 Jan 14;125(1):459-475. doi: 10.1021/acs.jpca.0c09502. Epub 2020 Dec 24. J Phys Chem A. 2021. PMID: 33356245

8

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

Wibowo M, Irons TJP, Teale AM. Wibowo M, et al. Among authors: irons tjp. J Chem Theory Comput. 2021 Apr 13;17(4):2137-2165. doi: 10.1021/acs.jctc.0c01269. Epub 2021 Mar 16. J Chem Theory Comput. 2021. PMID: 33724806 Free PMC article.

9

Optimizing Molecular Geometries in Strong Magnetic Fields.

Irons TJP, David G, Teale AM. Irons TJP, et al. J Chem Theory Comput. 2021 Apr 13;17(4):2166-2185. doi: 10.1021/acs.jctc.0c01297. Epub 2021 Mar 16. J Chem Theory Comput. 2021. PMID: 33724812 Free PMC article.

10

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

David G, Irons TJP, Fouda AEA, Furness JW, Teale AM. David G, et al. Among authors: irons tjp. J Chem Theory Comput. 2021 Sep 14;17(9):5492-5508. doi: 10.1021/acs.jctc.1c00236. Epub 2021 Aug 16. J Chem Theory Comput. 2021. PMID: 34517708 Free article.

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