Related papers: X-ray absorption of liquid water by advanced ab in…
In this study we describe lab experiments on determining the above water reflectance Rrs coefficient, and the water attenuation coefficient Kd for fresh water. Different types of screens (totally absorbent, gray, etc.) were submerged in…
We report an analysis of the stretching peak appearing in the IR experimental spectra of liquid water. In the literature, ATR-IR spectroscopic measurements were repeatedly performed in a wide range of temperature and gave rise to a lively…
The X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical and molecular mechanical embedding schemes. Specifically, we…
We use transient absorption spectroscopy to monitor the ionization and dissociation products following two-photon excitation of pure liquid water. The two decay mechanisms occur with similar yield for an excitation energy of 9.3 eV, whereas…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large scale molecular dynamics simulations is quantitatively explained using the…
Optical absorption spectra of C_70 and C_76 are calculated by a tight binding model with a long ranged Coulomb interaction. The spectrum of C_70 is in overall agreement with the experiment of molecules in a solution. The variations of the…
Extensive calculations of the atomic data required for the spectral modelling of the K-shell photoabsorption of oxygen ions have been carried out in a multi-code approach. The present level energies and wavelengths for the highly ionized…
The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of restricted active space self-consistent field method. The proposed approach…
The optical spectrum of liquid water is analyzed by subsystem time-dependent density functional theory. We provide simple explanations for several important (and so far elusive) features. Due to the disordered environment surrounding each…
The mixed quantum/classical approach of Skinner and co-workers has been widely used to calculate the line shapes of the infrared spectra of water (H2O), but less attention has been paid to the use of this approach in quantitatively…
When analyzing the broadband absorption spectrum of liquid water (10^10 - 10^13 Hz), we find its relaxation-resonance features to be an indication of Frenkel's translation-oscillation motion of particles, which is fundamentally inherent to…
Water wires, quasi-one-dimensional chains composed of hydrogen-bonded (H-bonded) water molecules, play a fundamental role in numerous chemical, physical, and physiological processes. Yet direct experimental detection of water wires has been…
In bulk and low-dimensional extended systems, the screening of excitations by the electron cloud is a key feature governing spectroscopic properties. Widely used computational approaches, especially in the framework of many-body…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here we set up an ab initio…
Transient X-ray absorption techniques can measure ultrafast dynamics of the elemental edges in a material or multiple layer junction, giving them immense potential for deconvoluting concurrent processes. However, the interpretation of the…
Temporal evolution of transient absorption spectra for pre-solvated electron (e-) generated by biphotonic (200 nm) ionization of liquid H2O and D2O has been studied on femto- and pico- second time scales. These spectra were obtained in the…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…