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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), 2020
1432020
Modeling absorption spectra of molecules in solution
TJ Zuehlsdorff, CM Isborn
International Journal of Quantum Chemistry 119 (1), e25719, 2019
912019
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), 2018
892018
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), 2013
782013
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), 2019
762019
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
722016
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), 2017
712017
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), 165-188, 2021
462021
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), 2018
462018
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
412020
Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: obtaining efficiency and accuracy with in situ optimised local orbitals
TJ Zuehlsdorff, NDM Hine, MC Payne, PD Haynes
The Journal of Chemical Physics 143 (20), 2015
382015
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), 2020
322020
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), 2021
282021
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
252019
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
212017
Designing dual-functional metal–organic frameworks for photocatalysis
NC Chiu, MT Nord, L Tang, LS Lancaster, JS Hirschi, SK Wolff, ...
Chemistry of Materials 34 (19), 8798-8807, 2022
172022
Explicit environmental and vibronic effects in simulations of linear and nonlinear optical spectroscopy
SV Shedge, TJ Zuehlsdorff, A Khanna, S Conley, CM Isborn
The Journal of Chemical Physics 154 (8), 2021
142021
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
142019
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), 2018
142018
Colorimetric detection of acidic pesticides in water
KT Smith, CA Ramsperger, KE Hunter, TJ Zuehlsdorff, KC Stylianou
Chemical Communications, 2022
122022
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