Related papers: Exploiting correlations in multi-coincidence Coulo…
Coulomb explosion imaging (CEI) is a powerful experimental technique that maps a molecule's geometric structure onto the momenta of ionic molecular fragments produced by rapid multiple ionization. Here, we apply CEI induced by pulses from…
Coulomb explosion imaging (CEI) with x-ray free electron lasers has recently been shown to be a powerful method for obtaining detailed structural information of gas-phase planar ring molecules [R. Boll et al. Nat. Phys. 18, 423-428 (2022)].…
Determining the absolute configuration of gas-phase molecules in position-space has long been a fundamental challenge in molecular physics. While strong-field-induced Coulomb explosion imaging (CEI) has emerged as a powerful tool for…
Knowledge of the molecular structure is key to understanding the function of participating molecules in photo-induced chemical reactions. Visualizing the nuclear dynamics of a photochemical reaction requires an ultrafast measurement…
Filming atomic motion within molecules is an active pursuit of molecular physics and quantum chemistry. A promising method is laser-induced Coulomb Explosion Imaging (CEI) where a laser pulse rapidly ionizes many electrons from a molecule,…
Determining the structure and following the structural evolution of molecules undergoing chemical reactions is one of the key goals of ultrafast molecular physics and chemistry. Recently, Coulomb explosion imaging has emerged as a promising…
We present a theoretical investigation of ion-induced Coulomb explosion imaging (CEI) of pyridazine molecules driven by energetic C$^{5+}$ projectiles, using time-dependent density-functional theory (TDDFT) with Ehrenfest nuclear dynamics.…
We simulated the Coulomb explosion dynamics due to the fast ionization induced by high-intensity X-rays in six proteins that share similar atomic content and shape. We followed and projected the trajectory of the fragments onto a virtual…
Light-induced molecular dynamics often involve the excitation of several electronic, vibrational, and rotational states. Since the ensuing electronic and nuclear motion determines the pathways and outcomes of photoinduced reactions, our…
Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding and ultimately controlling femtochemistry. A key approach to…
High-precision atomic structure calculations require accurate modelling of electronic correlations typically addressed via the configuration interaction (CI) problem on a multiconfiguration wave function expansion. The latter can easily…
Specific emitter identification (SEI) utilizes passive hardware characteristics to authenticate transmitters, providing a robust physical-layer security solution. However, most deep-learning-based methods rely on extensive data or require…
The requirement of high space-time resolution and brightness is a great challenge for imaging atomic motion and making molecular movies. Important breakthroughs in ultrabright tabletop laser, x-ray and electron sources have enabled the…
Non-radiative decay in photoexcited molecular systems is driven by nuclear motion toward conical intersections (CIs), where electronic states become degenerate and nonadiabatic transitions occur. Identifying the nuclear degrees of freedom…
A range-separation of the Coulomb hole into two components, one of them being predominant at long interelectronic separations (hcI ) and the other at short distances (hcII ), is exhaustively analyzed throughout various examples that put…
Coded Aperture Imaging (CAI) has been proposed as an alternative collimation technique in nuclear imaging. To maximize spatial resolution small pinholes in the coded aperture mask are required. However, a high-resolution detector is needed…
Coherent diffractive imaging (CDI) provides new opportunities for high resolution X-ray imaging with simultaneous amplitude and phase contrast. Extensions to CDI broaden the scope of the technique for use in a wide variety of experimental…
We demonstrate that fast removal of many electrons uncovers initial correlations of atoms in a finite sample through a pronounced peak in the kinetic-energy spectrum of the exploding ions. This maximum is the result of an intricate…
While deep learning has seen many recent applications to drug discovery, most have focused on predicting activity or toxicity directly from chemical structure. Phenotypic changes exhibited in cellular images are also indications of the…
Exascale computing holds great opportunities for molecular dynamics (MD) simulations. However, to take full advantage of the new possibilities, we must learn how to focus computational power on the discovery of complex molecular mechanisms,…