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Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
Characterizing uncertainty is a common issue in nuclear measurement and has important implications for reliable physical discovery. Traditional methods are either insufficient to cope with the heterogeneous nature of uncertainty or…
In molecular communications, the direct detection of signaling molecules may be challenging due to a lack of suitable sensors and interference in the environment. Motivated by research in molecular biology, we investigate an indirect…
Determining the state of a system and measuring properties of its evolution are two of the most important tasks a physicist faces. For the first purpose one can use tomography, a method that after subjecting the system to a number of…
In this work, we propose a two-stage algorithm based on Bayesian modeling and computation aiming at quantifying analyte concentrations or quantities in complex mixtures with Raman spectroscopy. A hierarchical Bayesian model is built for…
The large quantity and high quality of modern radio and infrared line observations require efficient modeling techniques to infer physical and chemical parameters such as temperature, density, and molecular abundances. We present a computer…
Characterizing ion adsorption and diffusion in porous carbons is essential to understand the performance of such materials in a range of key technologies such as energy storage and capacitive deionisation. Nuclear Magnetic Resonance (NMR)…
We propose a computational method to quantitatively evaluate the systematic uncertainties that arise from undetectable sources in biological measurements using live-cell imaging techniques. We then demonstrate this method in measuring…
A key to building functional devices on the basis of single molecule magnets in the framework of molecular electronics is the ability to deposit and study these molecules on a surface, because the structural, electronic and magnetic…
We have realized a high-resolution time-of-flight mass spectrometer combined with a magneto-optical trap. The spectrometer enables excellent optical access to the trapped atomic cloud using specifically devised acceleration and deflection…
The main achievements, current developments and prospects of molecular studies in external galaxies are reviewed. They are put in the context of the results of several decades of studies of molecules in local interstellar medium, their…
In astrochemistry, computational methods play a crucial role in addressing fundamental astronomical questions. Interstellar molecules profoundly influence the chemistry and physics of the interstellar medium (ISM), playing pivotal roles in…
One of the most intriguing results of single molecule experiments on proteins and nucleic acids is the discovery of functional heterogeneity: the observation that complex cellular machines exhibit multiple, biologically active…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
Molecular representation learning is a crucial task in predicting molecular properties. Molecules are often modeled as graphs where atoms and chemical bonds are represented as nodes and edges, respectively, and Graph Neural Networks (GNNs)…
One of the most popular methods for reducing the complexity of assemblies of finite element models in the field of structural dynamics is component mode synthesis. A main challenge of component mode synthesis is balancing model complexity…
Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…
Quantum Monte Carlo is an efficient technique for finding the ground-state energy and related properties of small molecules. A major challenge remains in accurate determination of a molecule's geometry, i.e. the optimal location of its…
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions…
Tip-Enhanced Raman Spectroscopy (TERS) provides nanoscale chemical fingerprints alongside high-resolution topographic mapping of molecules, offering a powerful tool for materials discovery. However, TERS image datasets are challenging to…