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Many-Body Study of Iron(III)-Bound Human Serum Transferrin.
J Phys Chem Lett. 2022 May 26;13(20):4419-4425. doi: 10.1021/acs.jpclett.2c00680. Epub 2022 May 12.
J Phys Chem Lett. 2022.
PMID: 35549239
Free PMC article.
ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory.
Linscott EB, Cole DJ, Hine NDM, Payne MC, Weber C.
Linscott EB, et al.
J Chem Theory Comput. 2020 Aug 11;16(8):4899-4911. doi: 10.1021/acs.jctc.0c00162. Epub 2020 Jun 9.
J Chem Theory Comput. 2020.
PMID: 32433876
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The convexity condition of density-functional theory.
Burgess AC, Linscott E, O'Regan DD.
Burgess AC, et al.
J Chem Phys. 2023 Dec 7;159(21):211102. doi: 10.1063/5.0174159.
J Chem Phys. 2023.
PMID: 38038199
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Koopmans Spectral Functionals in Periodic Boundary Conditions.
Colonna N, De Gennaro R, Linscott E, Marzari N.
Colonna N, et al.
J Chem Theory Comput. 2022 Sep 13;18(9):5435-5448. doi: 10.1021/acs.jctc.2c00161. Epub 2022 Aug 4.
J Chem Theory Comput. 2022.
PMID: 35924825
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Testing Koopmans spectral functionals on the analytically solvable Hooke's atom.
Schubert Y, Marzari N, Linscott E.
Schubert Y, et al.
J Chem Phys. 2023 Apr 14;158(14):144113. doi: 10.1063/5.0138610.
J Chem Phys. 2023.
PMID: 37061501
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koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals.
Linscott EB, Colonna N, De Gennaro R, Nguyen NL, Borghi G, Ferretti A, Dabo I, Marzari N.
Linscott EB, et al.
J Chem Theory Comput. 2023 Oct 24;19(20):7097-7111. doi: 10.1021/acs.jctc.3c00652. Epub 2023 Aug 23.
J Chem Theory Comput. 2023.
PMID: 37610300
Free PMC article.
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The ONETEP linear-scaling density functional theory program.
Prentice JCA, Aarons J, Womack JC, Allen AEA, Andrinopoulos L, Anton L, Bell RA, Bhandari A, Bramley GA, Charlton RJ, Clements RJ, Cole DJ, Constantinescu G, Corsetti F, Dubois SM, Duff KKB, Escartín JM, Greco A, Hill Q, Lee LP, Linscott E, O'Regan DD, Phipps MJS, Ratcliff LE, Serrano ÁR, Tait EW, Teobaldi G, Vitale V, Yeung N, Zuehlsdorff TJ, Dziedzic J, Haynes PD, Hine NDM, Mostofi AA, Payne MC, Skylaris CK.
Prentice JCA, et al.
J Chem Phys. 2020 May 7;152(17):174111. doi: 10.1063/5.0004445.
J Chem Phys. 2020.
PMID: 32384832
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Analysis of a capped carbon nanotube by linear-scaling density-functional theory.
Edgcombe CJ, Masur SM, Linscott EB, Whaley-Baldwin JAJ, Barnes CHW.
Edgcombe CJ, et al. Among authors: linscott eb.
Ultramicroscopy. 2019 Mar;198:26-32. doi: 10.1016/j.ultramic.2018.11.007. Epub 2018 Nov 14.
Ultramicroscopy. 2019.
PMID: 30639772
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