Related papers: A Large-scale Approach to Modelling Molecular Bios…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
Conformational dynamics of biomolecules are of fundamental importance for their function. Single-molecule F\"orster Resonance Energy Transfer (smFRET) is a powerful approach to inform on the structure and the dynamics of labeled molecules.…
Rescattering electrons offer great potential as probes of molecular properties on ultrafast timescales. The most famous example is molecular tomography, in which high harmonic spectra of oriented molecules are mapped to ``tomographic…
Diffusion Transformers (DiTs) have demonstrated strong performance in generative modeling, particularly in image synthesis, making them a compelling choice for molecular conformer generation. However, applying DiTs to molecules introduces…
The application of the stabilization method [A.~U.\ Hazi and H.~S.\ Taylor, Phys.~Rev.~A {\bf 1}, 1109 (1970)]) to extract accurate energy and lifetimes of resonance states is challenging: The process requires labor-intensive numerical…
We present Wavemoth, an experimental open source code for computing scalar spherical harmonic transforms (SHTs). Such transforms are ubiquitous in astronomical data analysis. Our code performs substantially better than existing publicly…
Accurate spectroscopic constants and electrical properties of small molecules are determined by means of W4 and post-W4 theories. For a set of 28 first- and second-row diatomic molecules for which very accurate experimental spectroscopic…
We present the first non-LTE, co-moving frame molecular line calculations of a star-forming cluster simulated using smoothed particle hydrodynamics (SPH), from which we derive high-resolution synthetic observations. We have resampled a…
Precision measurement of the cosmological recombination spectrum can provide an entire new window to look at the early universe. We aim to quantify the information hidden in the cosmological recombination spectrum and for this purpose we…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
Effective representation of molecules is a crucial factor affecting the performance of artificial intelligence models. This study introduces a flexible, fragment-based, multiscale molecular representation framework called t-SMILES…
There will be a paradigm shift in chemical and biological research, to be enabled by autonomous, closed-loop, real-time self-directed decision-making experimentation. Spectrum-to-structure correlation, which is to elucidate molecular…
Introduction: molecular geometry, the three-dimensional arrangement of atoms within a molecule, is fundamental to understanding chemical reactivity, physical properties, and biological activity. The prevailing models used to describe…
We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. Hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole,…
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…
With the aim of describing bound and continuum states for diatomic molecules, we develop and implement a spectral method that makes use of Generalized Sturmian Functions (GSF) in prolate spheroidal coordinates. In order to master all…
Spectral variability significantly impacts the accuracy and convergence of hyperspectral unmixing algorithms. Many methods address complex spectral variability; yet large-scale distortions to the scale of the observed pixel signatures due…
By using Bohmian trajectory method, we investigate the dynamic interference in diatomic molecular high-order harmonic generation progress. It is demonstrated that the main characteristics of the molecular harmonic spectrum can be well…