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The vibrational behavior of molecules serves as a crucial fingerprint of their structure, chemical state, and surrounding environment. Neutron vibrational spectroscopy provides comprehensive measurements of vibrational modes without…
Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is however, often difficult to understand such spectra at a microscopic level. Ab initio molecular…
Raman spectroscopy is a widely used, powerful, and nondestructive tool for studying the vibrational properties of bulk and low-dimensional materials. Raman spectra can be simulated using first-principles methods, but due to the high…
The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…
The MIRS software for the modeling of ro-vibrational spectra of polyatomic molecules was considerably extended and improved. The original version (Nikitin, et al. JQSRT, 2003, pp. 239--249) was especially designed for separate or…
Vibrational spectroscopy provides a powerful connection between molecular dynamics (MD) simulations and experiment, but its routine use in condensed-phase systems remains limited. We introduce mimyria, a modular and automated framework that…
Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
Tip-enhanced Raman spectroscopy (TERS) is a powerful method for imaging vibrational motion and chemically characterizing surface-bound systems. Theoretical simulations of TERS images often consider systems in isolation, ignoring any…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
Time-resolved spectroscopy is a powerful tool for probing electron dynamics in molecules and solids, revealing transient phenomena on sub-femtosecond timescales. The interpretation of experimental results is often enhanced by parallel…
Background and Objective: Computational ultrasound imaging has become a well-established methodology in the ultrasound community. Simulations of ultrasound sequences and images allow the study of innovative techniques in terms of emission…
This work presents the first steps to modelling synthetic rovibrational spectra for all molecules of astrophysical interest using a new approach implemented in the Prometheus code. The goal is to create a new comprehensive source of…
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
We present TDS Simulator, a new software tool aimed at modelling thermal desorption spectroscopy (TDS) experiments. TDS is a widely used technique for quantifying key characteristics of hydrogen-material interactions, such as diffusivity…
We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial light-vibration coupling strengths of a large collection of thiolated molecules. The `Gold'…
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…
Although Raman spectroscopy is widely used for the investigation of biomedical samples and has a high potential for use in clinical applications, it is not common in clinical routines. One of the factors that obstruct the integration of…
Tree tensor network states (TTNSs) combined with the density matrix renormalization group (DMRG) are emerging as powerful tools for vibrational and vibronic structure simulations in molecules with strong coupling and fluxionality. In this…