相关论文: Hydrogen Bonds in Excited State Proton Transfer
Energy-changing electron-hydrogen atom collisions are crucial to regulating the energy balance in astrophysical and laboratory plasmas and relevant to the formation of stellar atmospheres, recombination in H-II clouds, primordial…
We consider a photonic crystal (PC) doped with four-level atoms whose intermediate transition is coupled near-resonantly with a photonic band-gap edge. We show that two photons, each coupled to a different atomic transition in such atoms,…
Research into the efficiency of photosynthetic light harvesting has focused on two factors: (1) entanglement of chromophores, and (2) environmental noise. While chromophores are conjugated $\pi$-bonding molecules with strongly correlated…
Solar water splitting has received a lot of attention due to its high efficiency and clean energy production potential. Herein, based on the band alignment principle, the g-C3N4/TiO2-B(001) heterostructure is strategically designed, then a…
We study the dynamics of water confined between hydrophobic flat surfaces at low temperature. At different pressures, we observe different behaviors that we understand in terms of the hydrogen bonds dynamics. At high pressure, the formation…
The interaction between hydrogen atoms and carbon nanoparticles is a fundamental process governing the properties of carbonaceous materials in environments ranging from combustion systems to the interstellar medium. This study investigates…
In this work a series of analyses are performed on ab initio molecular dynamics (AIMD) simulations of a hydrated excess proton in water to quantify the relative occurrence of concerted hopping events and <span>rattling</span> events, and…
The basal plane of graphene can function as a selective barrier that is permeable to protons but impermeable to all ions and gases, stimulating its use in applications such as membranes, catalysis and isotope separation. Protons can…
Many experimental techniques such as tagging photodissociation and helium nanodroplet isolation spectroscopy operate at very low temperatures in order to investigate hydrogen bonding. To elucidate the differences between such ultra-cold and…
Hydrogen bonds play a pivotal role in chemistry, biology, and condensed-matter physics, where quantum tunnelling can strongly influence structure and dynamics. Isotope substitution (H $\rightarrow$ D) provides a sensitive probe of such…
We study the limitations to the relative number squeezing between photons and atoms coupled out from a homogeneous Bose-Einstein-Condensate. We consider the coupling between the translational atomic states by two photon Bragg processes,…
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…
The exciton dissociation and charge separation occurring on subpicosecond time scales following the photoexcitation are studied in a model donor/acceptor heterojunction using a fully quantum approach. Higher-than-LUMO acceptor orbitals…
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…
Optically induced ultrafast electronic excitations with sufficiently long lifetimes may cause strong effects on phase transitions like structural and nonmetal to metal ones. Examples are transitions diamond to graphite, graphite to…
Radiationless deactivation channels of 2-thiocytosine in aqueous environment are revisited by means of quantum-chemical simulations of excited-state absorption spectra, and investigations of potential energy surfaces of the chromophore…
Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date limited to surface-sensitive photoelectron spectroscopy…
Organic semiconducting polymers are currently of broad interest as potential low-cost materials for photovoltaic and light-emitting display applications. I will give an overview of our work in developing a consistent quantum dynamical…
The contribution of virtual excitations to the energy levels of electronic and muonic hydrogen is investigated combining a model-independent approach for the main part with quark model predictions for the remaining corrections. Precise…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…