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Resonant and off-resonant Raman Optical Activity signals in the X-ray regime (XROA) are predicted. XROA is a chiral-sensitive variant of the spontaneous Resonant Inelastic Scattering (RIXS) signal. Thanks to the highly localized nature of core excitations, ...
We study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous ...
The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...
Overprediction of fine-particle ammonium-sulfate molar ratios (R) by thermodynamic models is suggested as evidence for interactions with organic constituents that inhibit the equilibration of gas-phase ammonia with aerosol sulfate and questions the equilib ...
Investigating the effect of isotope substitution on equilibrium and kinetic properties of molecules has become an important tool for estimating the importance of nuclear quantum effects. In this work, we discuss calculating both equilibrium and kinetic iso ...
Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorptio ...
There is still lack of knowledge about the aerosols physics and chemistry and consequently their impact on climate and health. The complexity of involved chemical interactions makes the characterization of these particles with experimental studies challeng ...
After their formation, mountainous landscapes gradually evolve toward smoother geometries controlled by the interplay of erosion and sedimentation. The statistical mechanical properties of this process and the link between topography and geology have remai ...
Reduced basis methods are popular for approximately solving large and complex systems of dierential equations. However, conventional reduced basis methods do not generally preserve conservation laws and symmetries of the full order model. Here, we present ...
The implementation of stringent emission regulations has resulted in the decline of anthropogenic pollutants including sulfur dioxide (SO2), nitrogen oxides (NO x), and carbon monoxide (CO). In contrast, ammonia (NH3) emissions are largely unregulated, wit ...
