Publications by Thomas James Penfold

Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy

Majed Chergui, Thomas James Penfold, Wojciech Gawelda, Jochen Rittmann, Fabio Giacomo Santomauro

Nature Research2018

Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy

Majed Chergui, Wojciech Gawelda, Thomas James Penfold, Jochen Rittmann, Fabio Giacomo Santomauro

AMER CHEMICAL SOC2018

Photoaquation Mechanism of Hexacyanoferrate(II) Ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies

Majed Chergui, Marco Eli Reinhard, Thomas James Penfold, Gerald Auböck, Raphaël Horváth

Ferrous iron(II) hexacyanide in aqueous solutions is known to undergo photoionization and photoaquation reactions depending on the excitation wavelength. To investigate this wavelength dependence, we implemented ultrafast two-dimensional UV transient absor ...

American Chemical Society2017

Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

Majed Chergui, Ivano Tavernelli, Gloria Capano, Thomas James Penfold

On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts. In contrast to quantum wavepacket dynamics me ...

Royal Society of Chemistry2017

Identifying the major intermediate species by combining time-resolved X-ray solution scattering and X-ray absorption spectroscopy

Thomas James Penfold

Identifying the intermediate species along a reaction pathway is a first step towards a complete understanding of the reaction mechanism, but often this task is not trivial. There has been a strong on-going debate: which of the three intermediates, the CHI ...

Royal Soc Chemistry2015

NO binding kinetics in myoglobin investigated by picosecond Fe K-edge absorption spectroscopy

Majed Chergui, Marco Eli Reinhard, Thomas James Penfold, Camelia Borca, Frederico Alves Lima, Mercedes Hannelore Rittmann-Frank, Jochen Rittmann, Mahsa Silatani

Diatomic ligands in hemoproteins and the way they bind to the active center are central to the protein's function. Using picosecond Fe K-edge X-ray absorption spectroscopy, we probe the NO-heme recombination kinetics with direct sensitivity to the Fe-NO bi ...

National Academy of Sciences2015

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Thomas James Penfold

The application of local control theory combined with nonadiabatic ab initio molecular dynamics to study the photoinduced intramolecular proton transfer reaction in 4-hydroxyacridine was investigated. All calculations were performed within the framework of ...

2015

A Theoretical Rationalisation of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes

Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

The excited state properties of transition metal complexes have become a central focus of research owing to a wide range of possible applications that seek to exploit their luminescence properties. Herein, we use density functional theory (DFT), time-depen ...

2015

Probing wavepacket dynamics using ultrafast x-ray spectroscopy

Majed Chergui, Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

The advent of x-ray free electron lasers is providing new opportunities for probing the ultrafast excited state dynamics using structurally sensitive techniques. Herein we use excited state wavepacket dynamics of a prototypical Cu(I)-phenanthroline complex ...

IOP Publishing2015

Characterizing the Structure and Defect Concentration of ZnO Nanoparticles in a Colloidal Solution

Majed Chergui, Marco Eli Reinhard, Thomas James Penfold, Camelia Borca, Thomas Charles Henry Rossi, Mercedes Hannelore Rittmann-Frank, Jochen Rittmann

The structure and defect concentration of colloidal solutions of ZnO nanoparticles, synthesized by a sol gel procedure (SG-NP), as well as commercially available ZnO nanoparticles (SA-NP) are investigated by UV-vis absorption spectroscopy, transmission ele ...

Amer Chemical Soc2014