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We introduce a nonequilibrium molecular dynamics simulation approach, based on the generalized Langevin equation, to study vibrational energy relaxation in pump probe spectroscopy. A colored noise thermostat is used to selectively excite a set of vibration ...
Pure aqueous electrolyte solutions display a minimum in surface tension at concentrations of 2 ± 1 mM. This effect has been a source of controversy since it was first reported by Jones and Ray in the 1930s. The Jones–Ray effect has frequently been dismisse ...
In the last two decades, linear-response time-dependent density functional theory (LR-TDDFT) has become one of the most widely used approaches for the computation of the excited-state properties of atoms and molecules. Despite its success in describing the ...
Specific ion effects in aqueous solutions are investigated at the molecular, nanoscopic and macroscopic levels. Femtosecond elastic second harmonic scattering (fs-ESHS) is used here to assess the chemical effects of ions on molecular and nanoscopic length ...
Aqueous interfaces are omnipresent in nature. Some of them are visible: droplets in clouds, aerosols, and surfaces of oceans, lakes, and rivers. Many more surfaces are hidden: water in contact with cell membranes, proteins, and the surface of droplets in e ...
The baseline configuration of the Compact Linear Collider (CLIC) foresees an electron beam with 80% polarization at the interaction point (IP) to be measured with an accuracy of 0.1%. The propagation of the polarization through the CLIC beam delivery syste ...
CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS2018
Membranes, composed of a variety of lipids and other biomolecules, mediate signaling processes between cells and their aqueous environment. To fulfill this function, membranes can vary their composition leaflet-specific and thus alter their surface propert ...
The surface tension of electrolyte solutions exhibits a minimum at millimolar electrolyte concentrations and then rises with increasing concentration. This minimum, known as the Jones-Ray effect, has been hotly debated over the past 80 years. If not consid ...
X-ray absorption spectroscopy (XAS) yields direct access to the electronic and geometric structure of hybrid inorganic-organic interfaces formed upon adsorption of complex molecules at metal surfaces. The unambiguous interpretation of corresponding spectra ...
We combine classical and ring polymer molecular dynamics simulations with the molecular jump model to provide a molecular description of the nuclear quantum effects (NQEs) on water reorientation and hydrogen-bond dynamics in liquid H2O and D2O. We show tha ...
