Related papers: Probing molecular excited states by atomic force m…
0.8 GeV proton inelastic scatterings from $^{40}$Ar nucleus are analyzed using an optical potential model in the Dirac coupled channel formalism. A rotational collective model is used to obtain the transition optical potentials for the low…
We probe the dynamics of dissociating CS$_2$ molecules across the entire reaction pathway upon excitation. Photoelectron spectroscopy measurements using laboratory-generated femtosecond extreme ultraviolet pulses monitor the competing…
Two-dimensional electronic spectroscopy (2DES) provides rich information about how the electronic states of molecules, proteins, and solid-state materials interact with each other and their surrounding environment. Atomistic molecular…
Quantum calculations are performed for an anion water cluster representing the first hydration shell of the solvated electron in solution. The absorption spectra from the ground state, the instant excited states and the relaxed excited…
When ground state atoms are excited to a Rydberg state, van der Waals interactions among them can lead to a strong suppression of the excitation. Despite the strong interactions the evolution can still be reversed by a simple phase shift in…
Chemical reactions can be surprisingly efficient at ultracold temperatures ( < 1mK) due to the wave nature of atoms and molecules. The study of reactions in the ultracold regime is a new research frontier enabled by cooling and trapping…
The high flexibility of organic molecules offers great potential for designing the optical properties of light-active materials for the next generation of optoelectronic and photonic applications. However, despite successful implementations…
Electron injection from an adsorbed molecule to the substrate (heterogeneous electron transfer) is studied. One reaction coordinate is used to model this process. The surface phonons and/or the electron-hole pairs together with the internal…
We present a first-principles method for relaxing a material's geometry in an optically excited state. This method, based on the Bethe-Salpeter equation, consists of solving coupled equations for exciton wavefunctions and atomic…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the…
We reveal a wealth of nonlinear and recoil effects in the interaction between individual low-energy electrons and samples comprising a discrete number of states. Adopting a quantum theoretical description of combined free-electron and…
Beyond the dielectric continuum description initiated by Marcus theory, the nowadays standard theoretical approach to study electron transfer (ET) reactions in solution or at interfaces is to use classical force field or ab initio Molecular…
We consider electron transfer from a redox to an electrode through and adsorbed intermediate. The formalism is developed to cover all regimes of coverage factor, from lone adsorbate to monolayer regime. The randomness in the distribution of…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
We study the performance and limitations of a coherent interface between collective atomic states and single photons. A quantized spin-wave excitation of an atomic sample inside an optical resonator is prepared probabilistically, stored,…
Understanding molecular state evolution is central to many disciplines, including molecular dynamics, precision measurement, and molecule-based quantum technology. Details of the evolution are obscured when observing a statistical ensemble…
The glass transition of mesoscopic charged particles in two-dimensional confinement is studied by mode-coupling theory. We consider two types of effective interactions between the particles, corresponding to two different models for the…