Related papers: Visualization-Based Approach to Condensed-Phase Li…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
Plasma spectroscopy is a fundamental tool for diagnosing laboratory and astrophysical plasmas. Accurate interpretation of spectra depends upon precise modeling and comprehension of Stark broadening and other mechanisms affecting spectral…
This is the first in a series of two papers investigating the effect of electron-phonon coupling in two-dimensional Fourier transformed electronic spectroscopy. We present a series of one- and two-dimensional nonlinear spectroscopic…
Visualizations support rapid analysis of scientific datasets, allowing viewers to glean aggregate information (e.g., the mean) within split-seconds. While prior research has explored this ability in conventional charts, it is unclear if…
We develop an ultrafast frequency-resolved Raman spectroscopy with entangled photons for polyatomic molecules in condensed phases, to probe the electronic and vibrational coherences. Using quantum correlation between the photons, the signal…
We examine x-ray scattering from an isolated organic molecule from the linear to nonlinear absorptiveregime. In the nonlinear regime, we explore the importance of both the elastic and inelastic channelsand observe the onset of nonlinear…
We study causal discovery from observational data in linear Gaussian systems affected by \emph{mixed latent confounding}, where some unobserved factors act broadly across many variables while others influence only small subsets. This…
Mapping the spatial distributions and abundances of complex organic molecules in hot cores and hot corinos is crucial for understanding the astrochemical pathways and the inheritance of prebiotic material by nascent planetary systems.…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
In recent years, machine learning (ML) has gained significant popularity in the field of chemical informatics and electronic structure theory. These techniques often require researchers to engineer abstract "features" that encode chemical…
This work explores the visual explanation for deep metric learning and its applications. As an important problem for learning representation, metric learning has attracted much attention recently, while the interpretation of such model is…
We introduce methods of characterizing entanglement, in which entanglement measures are enriched by the matrix representations of operators for observables. These observable operator matrix representations can enrich the partial trace over…
Molecular dynamics simulations are used to show that strong magnetization significantly increases the space and time scales associated with interparticle correlations. The physical mechanism responsible is a channeling effect whereby…
Strong interaction between light and matter waves, such as electron beams in electron microscopes, has recently emerged as a new tool for understanding entanglement. Here, we systematically investigate electron-light interactions from first…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…
Many biological and physical systems exhibit behaviour at multiple spatial, temporal or population scales. Multiscale processes provide challenges when they are to be simulated using numerical techniques. While coarser methods such as…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
The ability of a cell to communicate with its environment is essential for key cellular functions like replication, metabolism, or cell fate decisions. The involved molecular mechanisms are highly dynamic and difficult to capture…