Related papers: Molecular Vibration Explorer: an online database a…
We present the Virtual Beamline (VBL) application, an interactive web-based platform for visualizing high-intensity laser-matter interactions using particle-in-cell (PIC) simulations, with future potential for experimental data…
The nonlinear optical response of materials under high-intensity electromagnetic fields is key to advancing THz optical technologies. This study introduces a theoretical approach to estimate the nonlinear refractive index coefficient n2 of…
ExoMolHR is an empirical, high-resolution molecular spectrum calculator for the high-temperature molecular line lists available from the ExoMol molecular database. Uncertainties, where available, in recommended ExoMol datasets are used to…
Vibrational spectroscopy, comprised of infrared absorption and Raman scattering spectroscopy, is widely used for label-free optical sensing and imaging in various scientific and industrial fields. The group theory states that the two…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
We discuss the extraction of information from detected binary black hole (BBH) coalescence gravitational waves, focusing on the merger phase that occurs after the gradual inspiral and before the ringdown. Our results are: (1) If numerical…
Metal-organic frameworks (MOFs) are porous materials composed of metal ions and organic linkers. Due to their chemical diversity, MOFs can support a broad range of applications in chemical separations. However, the vast amount of structural…
Transient absorption and Raman scattering measurements on noble metal nanoparticles offer complimentary information on their vibrational modes and mechanical interactions with their surroundings. We have developed a comprehensive modeling…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
We report on a new approach to ease the computational overhead of ab initio on-the-fly semiclassical dynamics simulations for vibrational spectroscopy. The well known bottleneck of such computations lies in the necessity to estimate the…
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
Infrared and Raman spectroscopy are widely used for the characterization of gases, liquids, and solids, as the spectra contain a wealth of information concerning in particular the dynamics of these systems. Atomic scale simulations can be…
We show clear experimental evidence of co-operative terahertz (THz) dynamics observed below 3 THz (~100 cm-1), for a low-symmetry Zr-based metal-organic framework (MOF) structure, termed MIL-140A [ZrO(O2C-C6H4-CO2)]. Utilizing a combination…
We present THEMol (Torsion, Hessian, Energy of Molecules), a massive open-source collection of quantum mechanical properties tailored for closed-shell organic molecules, with up to 50 heavy atoms. THEMol includes a Hessian subset with more…
In long baseline interferometry, the raw fringe contrast must be calibrated to obtain the true visibility and then those observables that can be interpreted in terms of astrophysical parameters. The selection of suitable calibration stars…
Miniaturizing and integrating atomic vapor cells is widely investigated for the purposes of fundamental measurements and technological applications such as quantum sensing. Extending such platforms to the realm of molecular physics is a…
Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…
A full set of vibrationally-resolved cross sections for electron impact excitation of NO(X2{\Pi}, v) molecules is calculated from ab initio molecular dynamics, in the framework of the local-complex-potential approach. Electron-vibration…
Vibrational optical spectroscopies can be enhanced by surface plasmons to reach molecular-sized limits of detection and characterization. The level of enhancement strongly depends on microscopic details of the sample that are generally…