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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…
Molecular dynamics simulations were employed to study the wetting behavior of nanoscale aqueous hydrophilic and hydrophobic Imidazolium based ionic liquid (IL) droplets on a solid graphite substrate subjected to the perpendicular electric…
Recent advances in laser technology have enabled tremendous progress in photochemistry, at the heart of which is the breaking and formation of chemical bonds. Such progress has been greatly facilitated by the development of accurate…
The forms of electron density structures in kinetic Alfven wave turbulence are studied in connection with scintillation. The focus is on small scales $L \sim 10^8-10^{10}$ cm where the Kinetic Alfv\'en wave (KAW) regime is active in the…
We report simulated infrared spectra of deuterated water and ice using Car-Parrinello molecular dynamics with maximally localized Wannier functions. Experimental features are accurately reproduced within the harmonic approximation. By…
Due to their high strength and advantageous high-temperature properties, tungsten-based alloys are being considered as plasma-facing candidate materials in fusion devices. Under neutron irradiation, rhenium, which is produced by nuclear…
The in-plane structural anisotropy in low-symmetric layered compound rhenium disulfide ($\text{ReS}_2$) makes it a candidate to host and tune electromagnetic phenomena specific for anisotropic media. In particular, optical anisotropy may…
Visualizing molecular transformations in real-time requires a structural retrieval method with {\AA}ngstr\"om spatial and femtosecond temporal atomic resolution. Imaging of hydrogen-containing molecules additionally requires an imaging…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented for the first time and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes…
We study the relaxation dynamics of photoexcited Fe-II complexes dissolved in water and identify the relaxation pathway which the molecular complex follows in presence of a hydration shell of bound water at the interface between the complex…
We present high-resolution hydrodynamical simulations of isolated dwarf galaxies including self-gravity, non-equilibrium cooling and chemistry, interstellar radiation fields (IRSF) and shielding, star formation, and stellar feedback. This…
We theoretically investigate the use of Rayleigh surface acoustic waves (SAWs) for refractive index modulation in optical waveguides consisting of amorphous dielectrics. Considering low-loss Si$_3$N$_4$ waveguides with a standard core cross…
Water-in-Salt-Electrolytes (WiSEs) are a promising class of next-generation electrolytes. Unlike classical dilute electrolytes or more conventional battery electrolytes, WiSEs are characterised by their super-concentrated salt concentration…
Water is a key ingredient for the emergence of life as we know it. Yet, its destruction and reformation in space remains unprobed in warm gas. Here, we detect the hydroxyl radical (OH) emission from a planet-forming disk exposed to external…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
Interfacial water on transition metal oxides such as TiO$_2$ has been widely studied because of their structural complexity and scientific relevance in e.g. photocatalysis and ice growth. Using ab initio molecular dynamics, we find that…
Energy dissipation in water is very fast and more efficient than in many other liquids. This behavior is commonly attributed to the intermolecular interactions associated with hydrogen bonding. Here, we investigate the dynamic energy flow…
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, they form tetrahedral crystals and tetrahedral amorphous…
Spectroscopic studies play a key role in the identification and analysis of interstellar ices and their structure. Some molecules have been identified within the interstellar ices either as pure, mixed, or even as layered structures.…
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…