相关论文: Ultrafast Internal Conversion in Ethylene I. The E…
Using time dependent density functional theory (TDDFT) we examine the energy, angular and time-resolved photoelectron spectra (TRPES) of ethylene in a pump-probe setup. To simulate TRPES we expose ethylene to an ultraviolet (UV) femtosecond…
Through a combined experimental and theoretical approach, we study the nonadiabatic dynamics of the prototypical ethylene (C$_2$H$_4$) molecule upon $\pi \rightarrow \pi^*$ excitation with 161 nm light. Using a novel experimental apparatus,…
Time-resolved coincidence imaging of photoelectrons and photoions represents the most complete experimental measurement of ultrafast excited state dynamics, a multi-dimensional measurement for a multi-dimensional problem. Here we present…
The electronic and nuclear dynamics in methanol, following 156~nm photoexcitation, are investigated by combining a detailed analysis of time-resolved photoelectron spectroscopy experiments with electronic structure calculations. The…
The ultrafast nonadiabatic internal conversion in azomethane is explored by the on-the-fly trajectory surface-hopping simulations of photoinduced dynamics and femtosecond transient absorption (TA) pump-probe (PP) spectra at three…
Transient absorption spectroscopy (TAS) is among the most common ultrafast photochemical experiments, but its interpretation remains challenging. In this work, we present an efficient and robust method for simulating TAS signals from first…
Pump-probe photoionization has been used to map the relaxation processes taking place from highly vibrationally excited levels of the S2 state of azulene, populated directly or via internal conversion from the S4 state. Photoelectron…
We investigate ultrafast dynamics of the lowest singlet excited electronic state in liquid nitrobenzene using Ultrafast Transient Polarization Spectroscopy (UTPS), extending the well-known technique of Optical-Kerr Effect (OKE) spectroscopy…
Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of current approaches, we predict the results of an upcoming…
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…
The conversion of photon energy into other energetic forms in molecules is accompanied by charge moving on ultrafast timescales. We directly observe the charge motion at a specific site in an electronically excited molecule using…
We have studied the relaxation dynamics of optically excited electrons in molybdenum and rhodium by means of time resolved two-photon photoemission spectroscopy (TR-2PPE) and ab initio electron self-energy calculations performed within the…
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…
The photoinduced excited-state dynamics of the keto and enol forms of cytosine is investigated using ab initio surface hopping in order to understand the outcome of molecular beam femtosecond pump-probe photoionization spectroscopy…
The mechanisms governing molecular photophysics under electronic strong coupling (ESC) remain elusive to date. Here, we use ultrafast pump-probe spectroscopy to study the nonradiative excited state relaxation dynamics of chlorin e6…
Ongoing developments in ultrafast X-ray sources offer powerful new means of probing the com- plex non-adiabatically coupled structural and electronic dynamics of photoexcited molecules. These non-Born-Oppenheimer effects are governed by…
In pump-probe time and angle-resolved photoemission spectroscopy (TR-ARPES) experiments the presence of the pump pulse adds a new level of complexity to the photoemission process in comparison to conventional ARPES. This is evidenced by…
Tetraphenylpyrazine (TPP) and 2,3,4,5-tetraphenyl-1H-pyrrole (TePP) are closely related heterocycles bearing four phenyl substituents, whose structural similarity makes them a useful pair for comparing how intramolecular flexibility…
We investigate the dynamical formation of excitons from photoexcited electron-hole plasma and its subsequent decay dynamics in monolayer MoS2 grown by chemical vapor deposition using ultrafast pump and terahertz probe spectroscopy.…
We formulate a comprehensive theoretical description of excitation harvesting in molecular aggregates photoexcited by weak incoherent radiation. An efficient numerical scheme that respects the continuity equation for excitation fluxes is…