相关论文: Both Inter- and Intramolecular Coupling of O-H Gro…
From ab initio simulations of liquid water, the time-dependent friction functions and time-averaged non-linear effective bond potentials for the OH stretch and HOH bend vibrations are extracted. The obtained friction exhibits adiabatic…
A computational study of liquid water when the system is coupled with a (model) Fabry-Perot cavity is reported. At this end, the Cavity Born-Oppenheimer Molecular Dynamics approach proposed recently (Li et al., Proc. Nat. Acad. Sci. USA,…
Here we report a detailed study on spectroscopy, structure and dynamics of water molecules at air/water interface, investigated with Sum Frequency Generation Vibrational Spectroscopy (SFG-VS). Quantitative polarization and experimental…
The supra-molecular structure of a liquid is strongly connected to its dynamics which in turn controls macroscopic properties such as viscosity. Consequently, detailed knowledge about how this structure changes with temperature is essential…
As pioneering experiments have shown, strong vibrational coupling between molecular vibrations and light modes in an optical cavity can significantly alter molecular properties and even affect chemical reactivity. However, the current…
Two-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, analysis of 2D spectra resulting from complex inter- and…
We discuss the role of channel coupling in the surface properties of an inter-nuclear potential for heavy-ion reactions. To this end, we analyze the experimental quasi-elastic cross sections for the $^{12}$C + $^{105,106}$Pd and $^{13}$C +…
The structures of interfaces of nano- and microscale objects in aqueous solution are important for a wide variety of physical, chemical and biological processes. Vibrational sum frequency scattering has emerged as a useful and unique probe…
The notion that large electric fields at the air-water interface catalyze spontaneous chemical reactions has sparked significant debate, with far reaching implications for atmospheric chemistry and interfacial reactivity. Using vibrational…
Hydrophobic solutes significantly alters water hydrogen bond network. The local alteration of solvation struc-tures get reflected in the vibrational spectroscopic signal. Although it is possible to detect this microscopicfeatures by modern…
The vibrational motion of molecules in dissipative environments, such as solvation and protein molecules, is composed of contributions from both intermolecular and intramolecular modes. The existence of these collective modes introduces…
Recent experiments and theory demonstrate that the the ground state properties and chemical reactivity of molecules can be modified inside an optical cavity. The vibrational strong or ultrastrong coupling results in the formation of…
The local structure of liquid water as a function of temperature is a source of intense research. This structure is intimately linked to the dynamics of water molecules, which can be measured using Raman and infrared spectroscopies. The…
Mesoscale water-hydrophobic interfaces are of fundamental importance in multiple disciplines, but their molecular properties have remained elusive for decades due to experimental complications and alternate theoretical explanations.…
The coupled in-plane diffusion dynamics between point-particles embedded in stacked fluid membranes are investigated. We calculate the contributions to the coupling longitudinal and transverse diffusion coefficients due to particle motion…
Electric interactions have a strong impact on the structure and dynamics of biomolecules in their native water environment. Given the variety of water arrangements in hydration shells and the femto- to subnanosecond time range of structural…
We develop theory and computational methods to investigate particle inclusions embedded within curved lipid bilayer membranes. We consider the case of spherical lipid vesicles where inclusion particles are coupled through (i) intramembrane…
Formation of local molecular structures in liquid water is believed to have marked effect on the bulk properties of water, however, resolving such structural motives in an experiment is challenging. This challenge might be handled if the…
The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…
An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…