Related papers: A tutorial review: probing molecular structure and…
The dynamics following laser-induced molecular photodissociation of gas-phase CH$_{2}$BrI at 271.6 nm were investigated by time-resolved Coulomb explosion imaging using intense near-IR femtosecond laser pulses. The observed delay-dependent…
Tracking the coupled motion of electrons and nuclei on their intrinsic timescales is essential to understanding and controlling photochemical transformations. While attosecond techniques have provided unprecedented insight into electronic…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
Conical intersections play a pivotal role in excited-state quantum dynamics. Capturing transient molecular structures near conical intersections remains challenging due to the rapid timescales and subtle structural changes involved. We…
Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed that can describe both the nuclear and electron…
Constructing of molecular structural models from Cryo-Electron Microscopy (Cryo-EM) density volumes is the critical last step of structure determination by Cryo-EM technologies. Methods have evolved from manual construction by structural…
Single-particle electron cryomicroscopy (cryo-EM) is an increasingly popular technique for elucidating the three-dimensional structure of proteins and other biologically significant complexes at near-atomic resolution. It is an imaging…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
The introduction of femto-chemistry has made it a primary goal to follow the nuclear and electronic evolution of a molecule in time and space as it undergoes a chemical reaction. Using Coulomb Explosion Imaging we have shot the first…
We present a theoretical investigation of photonuclear tomography as a novel technique for probing the internal structure of nuclei. In this approach, ultraperipheral heavy-ion collisions (UPCs) serve as a source of intense fluxes of…
In recent years, an abundance of new molecular structures have been elucidated using cryo-electron microscopy (cryo-EM), largely due to advances in hardware technology and data processing techniques. Owing to these new exciting…
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian…
Nuclear magnetic resonance (NMR) spectroscopy provides an experimental readout of local chemical environments, but its use in molecular representation learning has been constrained by heterogeneous data and incomplete atom-level…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
Understanding and controlling the atomistic-level reactions governing the formation of the solid-electrolyte interphase (SEI) is crucial for the viability of next-generation solid state batteries. However, challenges persist due to…
The ingenious idea of single molecule imaging by hard x-ray Free Electron Laser (X-FEL) pulses was recently proposed by Neutze et al. [Nature,406,752(2000)]. However, in their numerical modelling of the Coulomb explosion several…
This work presents a combined experimental and theoretical investigation of the nuclear reaction $^{6}$Li + $^{12}$C at a laboratory energy of 68 MeV. The reaction products are identified via the standard $\Delta$E-E technique. Angular…
Structures of light unstable nuclei, Li, Be, B, and C isotopes are systematically studied with a microscopic method of antisymmetrized molecular dynamics. The theoretical method is found to be very useful to study ground and excited states…
Using extreme-ultraviolet attosecond-pulse-trains, we investigate the photoionization dynamics of a Helium atom in the presence of moderately-strong (~10^12 W/cm^2) femtosecond laser pulses. The electronic structure of a laser-dressed atom…
Tremendous advances in laser pump-probe techniques open the door for the observation in real time of ultrafast \textit{electronic} processes. Particularly attractive is the visualization of interatomic processes where one can follow the…