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Tim J Zuehlsdorff
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The ONETEP linear-scaling density functional theory program
JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ...
The Journal of chemical physics 152 (17), 174111, 2020
712020
Linear-scaling time-dependent density-functional theory in the linear response formalism
TJ Zuehlsdorff, NDM Hine, JS Spencer, NM Harrison, DJ Riley, ...
The Journal of Chemical Physics 139 (6), 064104, 2013
662013
Solvent effects on electronic excitations of an organic chromophore
TJ Zuehlsdorff, PD Haynes, F Hanke, MC Payne, NDM Hine
Journal of Chemical Theory and Computation 12 (4), 1853-1861, 2016
642016
Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution
TJ Zuehlsdorff, CM Isborn
The Journal of Chemical Physics 148 (2), 024110, 2018
622018
Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red
TJ Zuehlsdorff, PD Haynes, MC Payne, NDM Hine
The Journal of Chemical Physics 146 (12), 124504, 2017
592017
Modeling absorption spectra of molecules in solution
TJ Zuehlsdorff, CM Isborn
International Journal of Quantum Chemistry 119 (1), e25719, 2019
522019
Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches
TJ Zuehlsdorff, A Montoya-Castillo, JA Napoli, TE Markland, CM Isborn
The Journal of Chemical Physics 151 (7), 074111, 2019
422019
Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local …
TJ Zuehlsdorff, NDM Hine, MC Payne, PD Haynes
The Journal of Chemical Physics 143 (20), 204107, 2015
382015
Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water
TJ Zuehlsdorff, JA Napoli, JM Milanese, TE Markland, CM Isborn
The Journal of Chemical Physics 149 (2), 024107, 2018
312018
Distance dependent photoacoustics revealed through DNA nanostructures
J Joseph, KN Baumann, P Koehler, TJ Zuehlsdorff, DJ Cole, J Weber, ...
Nanoscale 9 (42), 16193-16199, 2017
14*2017
Exploiting machine learning to efficiently predict multidimensional optical spectra in complex environments
MS Chen, TJ Zuehlsdorff, T Morawietz, CM Isborn, TE Markland
The Journal of Physical Chemistry Letters 11 (18), 7559-7568, 2020
132020
Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions
TJ Zuehlsdorff, H Hong, L Shi, CM Isborn
The Journal of Chemical Physics 153 (4), 044127, 2020
132020
Influence of electronic polarization on the spectral density
TJ Zuehlsdorff, H Hong, L Shi, CM Isborn
The Journal of Physical Chemistry B 124 (3), 531-543, 2019
132019
Vibronic and environmental effects in simulations of optical spectroscopy
TJ Zuehlsdorff, SV Shedge, SY Lu, H Hong, VP Aguirre, L Shi, CM Isborn
Annual Review of Physical Chemistry 72 (1), 2021
122021
Computing the optical properties of large systems
TJ Zuehlsdorff
Springer, 2015
112015
Implicit and explicit host effects on excitons in pentacene derivatives
RJ Charlton, RM Fogarty, S Bogatko, TJ Zuehlsdorff, NDM Hine, ...
The Journal of Chemical Physics 148 (10), 104108, 2018
102018
Effect of ions on the optical absorption spectra of aqueously solvated chromophores
SV Shedge, TJ Zuehlsdorff, MJ Servis, AE Clark, CM Isborn
The Journal of Physical Chemistry A 123 (29), 6175-6184, 2019
82019
M.; Mostofi, AA; Payne, MC; Skylaris, C.-K. The ONETEP linearscaling density functional theory program
G Teobaldi, V Vitale, N Yeung, TJ Zuehlsdorff, J Dziedzic, PD Haynes, ...
J. Chem. Phys 152, 174111, 2020
72020
Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane
JH Li, TJ Zuehlsdorff, MC Payne, NDM Hine
Physical Chemistry Chemical Physics 17 (18), 12065-12079, 2015
72015
Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue
AJ Dunnett, D Gowland, CM Isborn, AW Chin, TJ Zuehlsdorff
The Journal of Chemical Physics 155 (14), 144112, 2021
62021
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Articles 1–20