Hine ND - Search Results

1

Linear-scaling time-dependent density-functional theory in the linear response formalism.

Zuehlsdorff TJ, Hine ND, Spencer JS, Harrison NM, Riley DJ, Haynes PD. Zuehlsdorff TJ, et al. Among authors: hine nd. J Chem Phys. 2013 Aug 14;139(6):064104. doi: 10.1063/1.4817330. J Chem Phys. 2013. PMID: 23947840 Free article.

2

Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory.

Hine ND, Dziedzic J, Haynes PD, Skylaris CK. Hine ND, et al. J Chem Phys. 2011 Nov 28;135(20):204103. doi: 10.1063/1.3662863. J Chem Phys. 2011. PMID: 22128924

3

Simulations of nanocrystals under pressure: combining electronic enthalpy and linear-scaling density-functional theory.

Corsini NR, Greco A, Hine ND, Molteni C, Haynes PD. Corsini NR, et al. Among authors: hine nd. J Chem Phys. 2013 Aug 28;139(8):084117. doi: 10.1063/1.4819132. J Chem Phys. 2013. PMID: 24006984 Free article.

4

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red.

Zuehlsdorff TJ, Haynes PD, Payne MC, Hine ND. Zuehlsdorff TJ, et al. Among authors: hine nd. J Chem Phys. 2017 Mar 28;146(12):124504. doi: 10.1063/1.4979196. J Chem Phys. 2017. PMID: 28388154 Free article.

5

Implicit and explicit host effects on excitons in pentacene derivatives.

Charlton RJ, Fogarty RM, Bogatko S, Zuehlsdorff TJ, Hine NDM, Heeney M, Horsfield AP, Haynes PD. Charlton RJ, et al. J Chem Phys. 2018 Mar 14;148(10):104108. doi: 10.1063/1.5017285. J Chem Phys. 2018. PMID: 29544310 Free article.

6

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. Among authors: hine ndm. J Chem Phys. 2020 May 7;152(17):174111. doi: 10.1063/5.0004445. J Chem Phys. 2020. PMID: 32384832

7

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.

Hine ND, Haynes PD, Mostofi AA, Payne MC. Hine ND, et al. J Chem Phys. 2010 Sep 21;133(11):114111. doi: 10.1063/1.3492379. J Chem Phys. 2010. PMID: 20866130 Free article.

8

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals.

Zuehlsdorff TJ, Hine ND, Payne MC, Haynes PD. Zuehlsdorff TJ, et al. Among authors: hine nd. J Chem Phys. 2015 Nov 28;143(20):204107. doi: 10.1063/1.4936280. J Chem Phys. 2015. PMID: 26627950 Free article.

9

Erratum: "Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals" [J. Chem. Phys. 143, 204107 (2015)].

Zuehlsdorff TJ, Hine ND, Payne MC, Haynes PD. Zuehlsdorff TJ, et al. Among authors: hine nd. J Chem Phys. 2016 Jun 7;144(21):219902. doi: 10.1063/1.4953078. J Chem Phys. 2016. PMID: 27276973 No abstract available.

10

Mapping functional groups on oxidised multi-walled carbon nanotubes at the nanometre scale.

Goode AE, Hine ND, Chen S, Bergin SD, Shaffer MS, Ryan MP, Haynes PD, Porter AE, McComb DW. Goode AE, et al. Among authors: hine nd. Chem Commun (Camb). 2014 Jun 28;50(51):6744-7. doi: 10.1039/c4cc02026j. Chem Commun (Camb). 2014. PMID: 24827593

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