相关论文: Ultrafast Isomerization in Acetylene Dication: To …
Photoionized and electronically excited ethylene \ce{C2H4+} can undergo \ce{H}-loss, \ce{H2}-loss, and ethylene-ethylidene isomerization, where the latter entails a hydrogen migration. Recent pioneering experiments with few-femtosecond…
We experimentally and theoretically investigated the deprotonation process on nanosecond to microsecond timescale in ethylene and acetylene molecules, following their double ionization by a strong femtosecond laser field. In our experiments…
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,…
It is a long-standing dream of scientists to capture the ultra-fast dynamics of molecular or chemical reactions in real time and to make a molecular movie. With free-electron lasers delivering extreme ultraviolet (XUV) light at…
The presence of two chlorine atoms in 1,2-dichloroethene allows for isomerisation around the double bond. This isomerisation can lead to rich photochemistry. We present a time-resolved pump-probe photoelectron spectroscopy measurement on…
Irradiation of isolated water molecules by few-cycle pulses of intense infrared laser light can give rise to ultrafast rearrangement resulting in formation of the H2+ ion. Such unimolecular reactions occur on the potential energy surface of…
The strong Coulomb interactions and the small exciton radii in two-dimensional metal dichalcogenides can result in very fast capture of electrons and holes of excitons by mid-gap defects from Auger processes. In the Auger processes…
The possibility of suddenly ionized molecules undergoing extremely fast electron hole dynamics prior to significant structural change was first recognized more than 20 years ago and termed charge migration. The accurate probing of ultrafast…
The capability of generating two intense, femtosecond x-ray pulses with controlled time delay opens the possibility of performing time-resolved experiments for x-ray induced phenomena. We have applied this capability to study the…
Charge transfer is a fundamental phenomenon in biology and chemistry, and involves the movement of charge through a system driven by nuclear dynamics. Because of the involvement of nuclear motion, it is generally assumed that charge…
Acetaldehyde (AA) isomerization (to vinylalcohol, VA) and decomposition (into either CO+CH$_4$ and H$_2$+H$_2$CCO) is studied using a fully dimensional, reactive potential energy surface represented as a neural network (NN). The NN, trained…
Intersystem crossings between singlet and triplet states represent a crucial relaxation pathway in photochemical processes. Herein, we probe the intersystem crossing in hexafluoro-acetylacetone with ultrafast X-ray transient absorption…
We present efficient and reliable molecular dynamics simulations of the photodissociation of dichloromethane followed by Coulomb explosion. These simulations are performed by calculating trajectories on accurate potential energy surfaces of…
Recent interstellar detections include a significant number of molecules containing vinyl (C2H3) and ethyl (C2H5) groups in their structure. For several of these molecules, there is not a clear experimental or theoretical evidence that…
Controlling the formation and stoichiometric content of desired phases of materials has become a central interest for the study of a variety of fields, notably high temperature superconductivity under extreme pressures. The further…
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…
Thermoresponsive hydrogels exhibit reversible deswelling at the Volume Phase Transition (VPT), associated to a minimum of the Poisson's ratio $\nu$. Recent numerical investigations uncovered the occurrence of a Hyper-Auxetic Transition…
Symmetry governs nature's law, yet many of the natural phenomena occur due to the breakdown of symmetry. Here, we show how isotope-induced inversion symmetry breaking influences ultrafast photoisomerization processes in ethylene. Using…
We present experimental results for dissociative electron attachment to acetylene near the 3 eV $^2\Pi_g$ resonance. In particular, we use an ion-momentum imaging technique to investigate the dissociation channel leading to C$_2$H$^-$…
Experimental data on solubilization kinetics found in literature were analyzed by using the model proposed earlier (1). The rates of oil molecular exchange between the micellar core and the surrounding aqueous solution were determined. It…