Related papers: Study of Proton Transfer Reaction Dynamics in Pyrr…
Photocatalysis induced by sunlight is one of the most promising approach to environmental protection, solar energy conversion and sustainable production of fuels. The computational modeling of photocatalysis is a rapidly expending field…
We explore two-particle transfer reactions as a unique probe of the occurence of shape coexistence in shape phase transitions. The (t,p) reactions to the ground state and to excited $0^+$ states are calculated for the isotope chain of…
Excited-state intramolecular proton transfer (ESIPT) is a fundamental photochemical process in which photoexcitation induces proton transfer within a molecule, leading to the formation of a tautomeric excited state. It was observed…
Two-nucleon transfer reactions are essential tools to investigate specific features of the nuclearstructure such as the correlation among valence particles in the transfer process. Besides, transfer reactions may be an important channel to…
Quantum proton tunneling (QPT) in the two representative multi-electron/-proton transfer electrode processes, i.e. hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR), was investigated by using polycrystalline platinum…
Proton-coupled electron transfer (PCET) is the underlying mechanism governing important reactions ranging from water splitting in photosynthesis to oxygen reduction in hydrogen fuel cells. The interplay of proton and electronic charge…
Proton-coupled electron transfer (PCET) is foundational to catalysis, bioenergetics, and energy conversion, yet capturing and disentangling the coupled motions of electrons, protons, and solvent has remained a major experimental challenge.…
Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light induced proton reduction systems. For a more sustainable future, development of competitive base metal dyads is…
The atmospheric reaction of H$_2$S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and…
We develop a detailed theoretical model of photo-induced proton-coupled electron transfer (PPCET) processes, which are at the basis of solar energy harvesting in biological systems and photovoltaic materials. Our model enables to analyze…
We employ real-space, real-time time-dependent density functional theory (TDDFT) combined with Ehrenfest dynamics to investigate ultrafast intermolecular relaxation following inner-valence ionization in hydrated pyrrole. This time-dependent…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
A novel mechanism for switching a molecular junction based on a proton transfer reaction triggered by an external electrostatic field is proposed. As a specific example to demonstrate the feasibility of the mechanism, the tautomers…
We have measured the proton recoil polarization in the ^4He(\vec e,e'\vec p)^3H reaction at Q^2 = 0.5, 1.0, 1.6, and 2.6 (GeV/c)^2. The measured ratio of polarization transfer coefficients differs from a fully relativistic calculation,…
The temperature dependent stepwise deprotonation of 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin is investigated using photoelectron spectroscopy. An abundance of pyrrolic relative to iminic nitrogen and a decrease in the ratio of the amount…
Two-neutron transfer reactions are studied within the interacting boson model based on the nuclear energy density functional theory. Constrained self-consistent mean-field calculations with the Skyrme energy density functional are performed…
Compton scattering from the proton was investigated at s=6.9 (GeV/c)**2 and \t=-4.0 (GeV/c)**2 via polarization transfer from circularly polarized incident photons. The longitudinal and transverse components of the recoil proton…
Evidence for another phase transition at 120 K in the metallic pyrochlore oxide Cd2Re2O7, following the structural transition at 200 K and followed by the superconducting transition at 1.0 K, is given through resistivity, magnetoresistance,…
We study a system of self-propelled disks that perform run-and-tumble motion, where particles can adopt more than one internal state. One of those internal states can be transmitted to another particle if the particle carrying this state…
We present two models for electron-driven uphill proton transport across lipid membranes, with the electron energy converted to the proton gradient via the electrostatic interaction. In the first model, associated with the cytochrome c…