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Thomas James Penfold

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Related publications (35)

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Probing the dynamics of plasmon-excited hexanethiol-capped gold nanoparticles by picosecond X-ray absorption spectroscopy

Majed Chergui, Thomas James Penfold, Jochen Rittmann, Andrea Lübcke

Picosecond X-ray absorption spectroscopy (XAS) is used to investigate the electronic and structural dynamics initiated by plasmon excitation of 1.8 nm diameter Au nanoparticles (NPs) functionalised with 1-hexanethiol. We show that 100 ps after photoexcitat ...

Royal Society of Chemistry2014

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

Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory

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

The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for whic ...

Schweizerische Chemische Gesellschaft2013

The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)(3)](2+)

Ursula Röthlisberger, Majed Chergui, Ivano Tavernelli, Thomas James Penfold, Mercedes Hannelore Rittmann-Frank, Gloria Capano, Marco Eli Reinhard

We present a theoretical analysis for the K- and L-2/3-edge static and picosecond X-ray absorption spectra of Fe(bpy)(3). Simulations of the pre-edge region at the Fe K-edge using time-dependent density functional theory demonstrate the importance of ...

Elsevier2013

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

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

AMER CHEMICAL SOC2018

Ultrafast X-ray Absorption Studies of the Structural Dynamics of Molecular and Biological Systems in Solution

Majed Chergui, Frank van Mourik, Thomas James Penfold, Van Thai Pham, Renske Marjan van der Veen, Mercedes Hannelore Rittmann-Frank, Frederico Alves Lima, Marco Eli Reinhard, Lotta Susanne Karlsson

We review our recent studies of excited state structures and dynamics of chemical and biological systems with pico- and femtosecond X-ray absorption spectroscopy in the liquid phase. ...

2011

X-ray Spectroscopic Study of Solvent Effects on the Ferrous and Ferric Hexacyanide Anions

Ursula Röthlisberger, Majed Chergui, Ivano Tavernelli, Thomas James Penfold, Mercedes Hannelore Rittmann-Frank, Marco Eli Reinhard

We present an Fe K alpha resonant inelastic X-ray scattering (RIXS) and X-ray emission (XES) study of ferrous and ferric hexacyanide dissolved in water and ethylene glycol. We observe that transitions below the absorption edge show that the solvent has a d ...

2014

Probing wavepacket dynamics using ultrafast x-ray spectroscopy

Ursula Röthlisberger, Majed Chergui, 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

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

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

We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we descr ...

Versita2013

Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena

Ursula Röthlisberger, Ivano Tavernelli, Marilisa Neri, Basile Curchod, Pablo Campomanes Ramos, Thomas James Penfold, Stefano Vanni, Andrey Laktionov

A thorough theoretical description of ultrafast phenomena that occur in complex systems constitutes a formidable challenge. It not only necessitates the use of quantum mechanical methods that can describe ground and possibly even electronically excited sta ...

Schweizerische Chemische Gesellschaft2011

Local control theory in trajectory-based nonadiabatic dynamics

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

In this paper, we extend the implementation of nonadiabatic molecular dynamics within the framework of time-dependent density-functional theory in an external field described in Tavernelli et al. [Phys. Rev. A 81, 052508 (2010)] by calculating on-the-fly p ...

2011

X-ray Absorption Spectroscopy of Ground and Excited Rhenium–Carbonyl–Diimine Complexes: Evidence for a Two-Center Electron Transfer

Ursula Röthlisberger, Majed Chergui, Ivano Tavernelli, Renske Marjan van der Veen, Van Thai Pham, Thomas James Penfold, Amal El Nahhas, Frederico Alves Lima

Steady-state and picosecond time-resolved X-ray absorption spectroscopy is used to study the ground and lowest triplet states of ReX(CO)(3)(bpy), X = Etpy (n = 1), Cl, or Br (n = 0). We demonstrate that the transient spectra at both the Re L3- and Br ...

Amer Chemical Soc2013

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

Majed Chergui, Thomas James Penfold, Mercedes Hannelore Rittmann-Frank, Frederico Alves Lima, Marco Eli Reinhard, 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

A Quantum Dynamics Study of the Ultrafast Relaxation in a Prototypical Cu(I)-Phenanthroline

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

The ultrafast nonadiabatic dynamics of a prototypical Cu(I)phenanthroline complex, Cu(dmp)(2) (dmp = 2,9-dimethyl-1,10-phenanthroline), initiated after photoexcitation into the optically bright metal-to-ligand charge-transfer (MLCT) state (S-3) is inv ...

2014