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Photochemistry
Penfold, T. (2016). Photochemistry. In B. D. Patterson & M. van Daalen (Eds.), PSI Bericht: Vol. 16-01. Whitebook on science with free electron lasers (pp. 30-39). Paul Scherrer Institut.
Establishing nonlinearity thresholds with ultraintense X-ray pulses
Szlachetko, J., Hoszowska, J., Dousse, J. C., Nachtegaal, M., Błachucki, W., Kayser, Y., … Milne, C. J. (2016). Establishing nonlinearity thresholds with ultraintense X-ray pulses. Scientific Reports, 6, 33292 (7 pp.). https://doi.org/10.1038/srep33292
Probing wavepacket dynamics using ultrafast X-ray spectroscopy
Capano, G., Milne, C. J., Chergui, M., Rothlisberger, U., Tavernelli, I., & Penfold, T. J. (2015). Probing wavepacket dynamics using ultrafast X-ray spectroscopy. Journal of Physics B: Atomic, Molecular and Optical Physics, 48(21), 214001 (11 pp.). https://doi.org/10.1088/0953-4075/48/21/214001
Theoretical rationalization of the emission properties of prototypical Cu(I)-phenanthroline complexes
Capano, G., Rothlisberger, U., Tavernelli, I., & Penfold, T. J. (2015). Theoretical rationalization of the emission properties of prototypical Cu(I)-phenanthroline complexes. Journal of Physical Chemistry A, 119(27), 7026-7037. https://doi.org/10.1021/acs.jpca.5b03842
Local control theory in trajectory surface hopping dynamics applied to the excited-state proton transfer of 4-hydroxyacridine
Curchod, B. F. E., Penfold, T. J., Rothlisberger, U., & Tavernelli, I. (2015). Local control theory in trajectory surface hopping dynamics applied to the excited-state proton transfer of 4-hydroxyacridine. ChemPhysChem, 16(10), 2127-2133. https://doi.org/10.1002/cphc.201500190
Identifying the major intermediate species by combining time-resolved X-ray solution scattering and X-ray absorption spectroscopy
Kim, K. H., Kim, J., Oang, K. Y., Lee, J. H., Grolimund, D., Milne, C. J., … Ihee, H. (2015). Identifying the major intermediate species by combining time-resolved X-ray solution scattering and X-ray absorption spectroscopy. Physical Chemistry Chemical Physics, 17(36), 23298-23302. https://doi.org/10.1039/c5cp03686k
On predicting the excited-state properties of thermally activated delayed fluorescence emitters
Penfold, T. J. (2015). On predicting the excited-state properties of thermally activated delayed fluorescence emitters. Journal of Physical Chemistry C, 119(24), 13535-13544. https://doi.org/10.1021/acs.jpcc.5b03530
NO binding kinetics in myoglobin investigated by picosecond Fe K-edge absorption spectroscopy
Silatani, M., Lima, F. A., Penfold, T. J., Rittmann, J., Reinhard, M. E., Rittmann-Frank, H. M., … Chergui, M. (2015). NO binding kinetics in myoglobin investigated by picosecond Fe K-edge absorption spectroscopy. Proceedings of the National Academy of Sciences of the United States of America PNAS, 112(42), 12922-12927. https://doi.org/10.1073/pnas.1424446112
Ultrafast core-loss spectroscopy in four-dimensional electron microscopy
van der Veen, R. M., Penfold, T. J., & Zewail, A. H. (2015). Ultrafast core-loss spectroscopy in four-dimensional electron microscopy. Structural Dynamics, 2, 24302 (12 pp.). https://doi.org/10.1063/1.4916897
A quantum dynamics study of the ultrafast relaxation in a prototypical cu(I)-phenanthroline
Capano, G., Chergui, M., Rothlisberger, U., Tavernelli, I., & Penfold, T. J. (2014). A quantum dynamics study of the ultrafast relaxation in a prototypical cu(I)-phenanthroline. Journal of Physical Chemistry A, 118(42), 9861-9869. https://doi.org/10.1021/jp509728m
A vibronic coupling Hamiltonian to describe the ultrafast excited state dynamics of a Cu(I)-phenanthroline complex
Capano, G., Penfold, T. J., Röthlisberger, U., & Tavernelli, I. (2014). A vibronic coupling Hamiltonian to describe the ultrafast excited state dynamics of a Cu(I)-phenanthroline complex. Chimia, 68(4), 227-230. https://doi.org/10.2533/chimia.2014.227
Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation
Franco De Carvalho, F., Curchod, B. F. E., Penfold, T. J., & Tavernelli, I. (2014). Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation. Journal of Chemical Physics, 140(14), 144103 (12 pp.). https://doi.org/10.1063/1.4870010
Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy
Lima, F. A., Penfold, T. J., van Der Veen, R. M., Reinhard, M., Abela, R., Tavernelli, I., … Chergui, M. (2014). Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy. Physical Chemistry Chemical Physics, 16(4), 1617-1631. https://doi.org/10.1039/c3cp53683a
Recent experimental and theoretical developments in time-resolved X-ray spectroscopies
Milne, C. J., Penfold, T. J., & Chergui, M. (2014). Recent experimental and theoretical developments in time-resolved X-ray spectroscopies. Coordination Chemistry Reviews, 277-278, 44-68. https://doi.org/10.1016/j.ccr.2014.02.013
X-ray spectroscopic study of solvent effects on the ferrous and ferric hexacyanide anions
Penfold, T. J., Reinhard, M., Rittmann-Frank, M. H., Tavernelli, I., Rothlisberger, U., Milne, C. J., … Chergui, M. (2014). X-ray spectroscopic study of solvent effects on the ferrous and ferric hexacyanide anions. Journal of Physical Chemistry A, 118(40), 9411-9418. https://doi.org/10.1021/jp5055588
Photooxidation and photoaquation of iron hexacyanide in aqueous solution: a picosecond X-ray absorption study
Reinhard, M., Penfold, T. J., Lima, F. A., Rittmann, J., Rittmann-Frank, M. H., Abela, R., … Chergui, M. (2014). Photooxidation and photoaquation of iron hexacyanide in aqueous solution: a picosecond X-ray absorption study. Structural Dynamics, 1(2), 024901 (12 pp.). https://doi.org/10.1063/1.4871751
Characterizing the structure and defect concentration of ZnO nanoparticles in a colloidal solution
Rossi, T., Penfold, T. J., Rittmann-Frank, M. H., Reinhard, M., Rittmann, J., Borca, C. N., … Chergui, M. (2014). Characterizing the structure and defect concentration of ZnO nanoparticles in a colloidal solution. Journal of Physical Chemistry C, 118(33), 19422-19430. https://doi.org/10.1021/jp505559u
Probing the dynamics of plasmon-excited hexanethiol-capped gold nanoparticles by picosecond X-ray absorption spectroscopy
Zamponi, F., Penfold, T. J., Nachtegaal, M., Lübcke, A., Rittmann, J., Milne, C. J., … van Bokhoven, J. A. (2014). Probing the dynamics of plasmon-excited hexanethiol-capped gold nanoparticles by picosecond X-ray absorption spectroscopy. Physical Chemistry Chemical Physics, 16(42), 23157-23163. https://doi.org/10.1039/c4cp03301a
The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: a study of photoexcited [Fe(bpy)<sub>3</sub>]<sup>2+</sup>
Capano, G., Penfold, T. J., Besley, N. A., Milne, C. J., Reinhard, M., Rittmann-Frank, H., … Tavernelli, I. (2013). The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: a study of photoexcited [Fe(bpy)3]2+. Chemical Physics Letters, 580, 179-184. https://doi.org/10.1016/j.cplett.2013.06.060
Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory
Curchod, B. F. E., Penfold, T. J., Rothlisberger, U., & Tavernelli, I. (2013). Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory. Chimia, 67(4), 218-221. https://doi.org/10.2533/chimia.2013.218