Related papers: A tutorial review: probing molecular structure and…
In many materials systems, such as catalytic nanoparticles, the ability to characterize dynamic atomic structural changes is important for developing a more fundamental understanding of functionality. Recent developments in direct electron…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
Accurately describing nuclear interactions within atomic nuclei remains a challenge, which hinders our exploration of new physics beyond the Standard Model. However, these nuclear interactions can be characterized by nuclear parameters such…
Gas phase ultrafast electron diffraction (GUED) has become a powerful technique to directly observe the structural dynamics of photoexcited molecules. GUED reveals information about the nuclear motions that is complementary to the…
Heterogeneous gas and solid catalyst reactions occur at the atomic level, and understanding and controlling complex catalytic reactions at this level is crucial for the development of improved processes and materials. There are postulations…
*To be published in Springer Handbook of Surface Science (Springer Verlag) [Preprint]* The capability to display images containing chemical, magnetic and structural information and to perform spectroscopy and diffraction from a {\mu}m-sized…
The dynamics of biomolecules are crucial for our understanding of their functioning in living systems. However, current 3D imaging techniques, such as cryogenic electron microscopy (cryo-EM), require freezing the sample, which limits the…
Low-energy electrons (LEEs) are known to be effective in causing strand breaks in DNA. Recent experiments show that an important direct source of LEEs is the intermolecular Coulombic decay (ICD) process. Here we propose a new cascade…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
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…
We theoretically study how time- and angle-resolved photoemission spectroscopy can be applied for imaging coherent electron dynamics in molecules. We consider a process in which a pump pulse triggers coherent electronic dynamics in a…
Nanoparticle surface structural dynamics is believed to play a significant role in regulating functionalities such as diffusion, reactivity, and catalysis but the atomic-level processes are not well understood. Atomic resolution…
We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be captured in ab initio molecular dynamics…
We use photoluminescence spectroscopy to investigate the ground state of single self-assembled InGaAs lateral quantum dot molecules. We apply a voltage along the growth direction that allows us to control the total charge occupancy of the…
Accurate determination of three-dimensional (3D) atomic structures is crucial for understanding and controlling the properties of nanomaterials. Atomic electron tomography (AET) offers non-destructive atomic imaging with picometer-level…
The nature of light-induced structures in attosecond transient absorption spectroscopy of molecular systems is investigated theoretically. It is shown how nuclear dynamics affect these structures. We find that a theoretical three-surface…
This work is concerned with the theoretical study of nuclear reactions between light charged ions at incident energies around and below the reactants Coulomb barrier, with a focus on the energy range of astrophysical interest for Big Bang…
Ultrafast electron diffraction and time-resolved serial crystallography are the basis of the ongoing revolution in capturing at the atomic level of detail the structural dynamics of molecules. However, most experiments employ the classical…