Related papers: Molecular Vibration Explorer: an online database a…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…
Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning approach for constructing system-bath models…
According to the Schiff theorem, the atomic electrons completely screen the atomic nucleus from an external static electric field. However, this is not the case if the field is time-dependent. Electronic orbitals in atoms either shield the…
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on…
The development of accurate tools to characterize Intramolecular Vibrational Redistribution (IVR) is of major interest in chemistry. In this context, surface-enhanced vibrational spectroscopies stand up as well-established techniques to…
Atomic and molecular data for the transitions of a number of astrophysically interesting species are summarized, including energy levels, statistical weights, Einstein A-coefficients and collisional rate coefficients. Available collisional…
Self-assembled molecular structures have been intensively used in molecular electronics and spintronics. However, detailed nature of the interfaces between molecular layers and extended metallic contacts used to bias the real devices…
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…
Vibrational degrees of freedom in trapped-ion systems have recently been gaining attention as a quantum resource, beyond the role as a mediator for entangling quantum operations on internal degrees of freedom, because of the large available…
Visual Molecular Dynamics (VMD) is one of the most widely used molecular graphics software in the community of theoretical simulations. So far, however, it still lacks a graphical user interface (GUI) for molecular manipulations when doing…
We introduce the Anharmonic Oscillator Symmetry Model to describe vibrational excitations in molecular systems exhibiting high degree of symmetry. A systematic procedure is proposed to establish the relation between the algebraic and…
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…
Proton radiography is a useful diagnostic of high energy density (HED) plasmas under active theoretical and experimental development. In this paper we describe a new simulation tool that interacts realistic laser-driven point-like proton…
Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multipoint correlation function expressions are derived for both…
We explore and describe the roles of inter-molecular vibrations employing a Brownian oscillator (BO) model with linear-linear (LL) and square-linear (SL) system-bath interactions, which we use to analyze two-dimensional (2D) THz-Raman…
Selective sensing of chiral molecules is a key aspect in fields spanning biology, chemistry, and pharmacology. However, conventional optical methods, such as circular dichroism (CD), encounter limitations owing to weak chiral light-matter…
In recent years, machine learning (ML) surrogate models have emerged as an indispensable tool to accelerate simulations of physical and chemical processes. However, there is still a lack of ML models that can accurately predict molecular…
Vibrational sum frequency generation (SFG) spectroscopy is a powerful technique for investigating molecular structures, orientations, and dynamics at surfaces. However, its spatial resolution is fundamentally restricted to the micrometer…
All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm$^{-1}$ beyond the zero-point vibrational energy with the GENIUSH-Smolyak variational approach and using an ab initio potential…
Intermolecular vibrations are extremely challenging to describe but are the most crucial part for determining entropy and hence free energies, and enable for instance the distinction between different crystal-packing arrangements of the…