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The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional infrared spectroscopy experiments suggested that the…
Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in the range from room temperature to many thousands of degrees…
Amorphous solids are viscoelastic. They dissipate energy when deformed at finite rate and finite temperature. We here use analytic theory and molecular simulations to demonstrate that linear viscoelastic dissipation can be directly related…
Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…
Nematic liquid crystals exhibit both crystal-like and fluid-like features. In particular, the propagation of an acoustic wave shows an unexpected occurrence of some of the solid-like features at the hydrodynamic level, namely, the…
Vibrational dephasing of nitrogen molecule is known to show highly interesting anomalies near its gas-liquid critical point. Here we present theoretical and computational studies of the Raman linewidth of nitrogen along the critical…
We use state- and time-resolved coherent Raman spectroscopy to study the rotational dynamics of oxygen molecules in ultra-high rotational states. While it is possible to reach rotational quantum numbers up to $N \approx 50$ by increasing…
We present a combined study based on experimental measurements of infrared (IR) dielectric function and first-principles calculations of IR spectra and vibrational density of states (VDOS) of amorphous alumina (am-Al$_2$O$_3$). In…
Experiments on the acoustic vibrations of elastic nanostructures in fluid media have been used to study the mechanical properties of materials, as well as for mechanical and biological sensing. The medium surrounding the nanostructure is…
The non-equilibrium ro-vibrational distribution functions of molecules in a plasma can heavily influence the discharge operation and the plasma-chemistry. A convenient method for measuring the distribution function is by means of coherent…
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…
Molecular dynamics (MD) simulations of crystalline poly(ethylene oxide) (PEO) have been carried out in order to study its vibrational properties. The vibrational density of states has been calculated using a normal mode analysis (NMA) and…
We report a high energy-resolution neutron backscattering study to investigate slow motions on nanosecond time scales in highly oriented solid supported phospholipid bilayers of the model system DMPC -d54 (deuterated…
In order to understand the nature and dynamics of interfacial water molecules on the surface of complex systems, large scale molecular dynamics simulations of an aqueous micelle of cesium perfluorooctanoate surfactant molecules have been…
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…
We use continuum elasticity theory to revise scaling laws for radial breathing-like and shear-like vibration modes in quasi-2D nanostructures including finite-width nanoribbons and finite-size thin circular discs. Such modes can be observed…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
Attosecond noncollinear four wave mixing spectroscopy with one attosecond extreme ultraviolet (XUV) pulse and two few-cycle near-infrared (NIR) pulses was used to measure the autoionization decay lifetimes of inner valence electronic…
The lifetime of the $E^3\Pi_g(v=3)$ state of molecular iodine was measured in the gas phase at room temperature. The $E^3\Pi_g$ state was selectively populated by two sequential nanosecond pulse laser excitation. Resolved molecular…
We propose a four-component molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse-graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are…