相关论文: Both Inter- and Intramolecular Coupling of O-H Gro…
The mid-infrared heating of interfacial water with different initial temperatures is studied using non-equilibrium molecular dynamics simulation. It is found that under the irradiation of a pulse at 3360-3380 $cm^{-1}$ the two-dimensional…
Liquid-liquid phase separation is important across biology, physics, and materials science. Although usually studied at equilibrium, active components - such as motor proteins, enzymes, and synthetic microswimmers - are increasingly…
In a first-principles study based on density functional theory and many-body perturbation theory, we address the interplay between intra- and intermolecular interactions in a J-aggregate formed by push-pull organic dyes by investigating its…
Rates of conversions of molecular internal energy to and from kinetic energy by means of molecular collision allows to compute collisional line shapes and transport properties of gases. Knowledge of ro-vibrational quenching rates is…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
The physical nature of a frequency shift of hydrogen valence vibrations in a water molecule due to its interaction with neighbor molecules has been studied. Electrostatic forces connected with the multipole moments of molecules are supposed…
The internal energy available in vibrationally excited H2 molecules can be used to overcome or diminish the activation barrier of various chemical reactions of interest for molecular astrophysics. In this article we investigate in detail…
This letter demonstrates the formation of vibro-polaritonic states by strong coupling gaseous nitrous oxide molecules at room temperature. The ro-vibrational features of the molecule is utilized to understand the nature of the strong…
Water contained within biological membranes plays a critical role in maintaining the separation between intracellular and extracellular environments and facilitating biochemical processes. Variations in membrane composition and temperature…
The liquid and supercooled states of water show a series of anomalies whose nature is debated. A key role is attributed to the formation of structural aggregates induced by critical phenomena occurring deep in the supercooled region; the…
In the framework of the Herschel-WISH key program, several ortho-H2O and para-H2O emission lines, in the frequency range from 500 to 1700 GHz, were observed with the HIFI instrument in two bow-shock regions (B2 and R) of the L1157 cloud.…
We studied dissociation reactions of electron impact on water vapor for several fragment species at optical and near ultraviolet wavelengths (200 - 850 nm). The resulting spectrum is dominated by the Hydrogen Balmer series, by the OH (A…
The energy acquisition based on resonant excitations are of great importance in chemical and biological systems. Here, the intramolecular resonant absorption of polarized mid-infrared pulses by bulk water and surface water is investigated…
Inter- or intramolecular coupling processes between chromophores such as excimer formation or H- and J-aggregation are crucial to describing the photophysics of closely packed films of conjugated polymers. Such coupling is highly distance…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
We assess the cavity molecular dynamics method for the calculation of vibrational polariton spectra, using liquid water as a specific example. We begin by disputing a recent suggestion that nuclear quantum effects may lead to a broadening…
Solvent interactions, particularly hydration, are vital in chemical and biochemical systems. Model systems unveil microscopic details of such interactions. We uncover a specific hydrogen-bonding motif of the biomolecular building block…
The air-water interface is a highly prevalent phase boundary with a far-reaching impact on natural and industrial processes. Water molecules behave differently at the interface compared to the bulk, exhibiting anisotropic orientational…
Experiments studying vibrational effects on electronic transport through single molecules have observed several seemingly inconsistent behaviors, ranging from up to 30 harmonics of a vibrational frequency in one experiment, to an absence of…
We investigate the dynamics of a fluid of dipolar hard spheres in its liquid and glassy phase, with emphasis on the microscopic time or frequency regime. This system shows rather different glass transition scenarios related to its rich…