-
Article
Open AccessControl of nuclear dynamics in the benzene cation by electronic wavepacket composition
The study of coupled electron-nuclear dynamics driven by coherent superpositions of electronic states is now possible in attosecond science experiments. The objective is to understand the electronic control of...
-
Article
Open AccessIdentification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers
Photoinduced electron transfer is central to many biological processes and technological applications, such as the harvesting of solar energy and molecular electronics. The electron donor and acceptor units in...
-
Chapter
Non-adiabatic Photochemistry: Ultrafast Electronic State Transitions and Nuclear Wavepacket Coherence
Chemistry that takes place exclusively in the ground electronic state can be well described by a reaction path in which the reactants pass over a transition state to the products. After photoexcitation, a mole...
-
Chapter
Second-Order Analysis of Conical Intersections: Applications to Photochemistry and Photophysics of Organic Molecules
Analysis of the space of conical intersection is crucial for the understanding of photochemical and photophysical processes of molecules. This chapter presents our methodology to characterize the critical poin...
-
Article
Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method
Quantum molecular dynamics describes the time-evolution of a chemical system at the atomic level by directly solving the Schrödinger equation. Time-dependent methods, exemplified by wavepacket propagation, ar...
-
Article
Molecular Dynamics of the Ha-ras Protein: Nucleotide Atom-Centred Charges within the AMBER Force Field
Molecular dynamics simulations have become an essential tool for the study of biological systems. The Ha-ras protein, is a system suitable for such studies. Despite much recent progress, it is still not known ex...
