Related papers: Imaging an isolated water molecule using a single …
A HD-like isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular for electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen in order to yield a…
Twisted electron-impact single ionization ((e,2e) process) of water molecule is theoretically studied in the presence of an external laser field. Calculations have been performed in the framework of the first Born approximation in coplanar…
Liquid water, at ambient conditions, has short-range density correlations which are well known in literature. Surprisingly, large scale molecular dynamics simulations reveal an unusually long-distance correlation in `longitudinal' part of…
The distinct structures of contact ion pairs in water are identified. Nonlinear infrared (IR) spectroscopy and theoretical calculations allow for the separation and assignment of spectral features and interactions.
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by…
The propagation of light in moving media is dragged by atomic motion. The light-drag effect can be dramatically enhanced by reducing the group velocity with electro-magnetically induced transparency (EIT). We develop a systematic procedure…
The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile…
We investigate energetic stability and dissociation dynamics of water adsorption at the LaAlO3 surface of the n-type LaAlO3/SrTiO3 (LAO/STO) interface and its effect on electronic properties of the interface by carrying out first-principles…
In this work we investigate the Fe$_3$O$_4$(001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-functional tight-binding (DFTB) to molecular mechanics (MM).…
Understanding dense matter hydrodynamics is critical for predicting plasma behavior in environments relevant to laser-driven inertial confinement fusion. Traditional diagnostic sources face limitations in brightness, spatiotemporal…
A deep understanding of molecular photo-transformations is challenging because of the complex interaction between the configurations of electrons and nuclei. An initial optical excitation dissipates energy into electronic and structural…
The kinetic energy distribution of D$^+$ ions resulting from the interaction of a femtosecond laser pulse with D$_2$ molecules is calculated based on the rescattering model. From analyzing the molecular dynamics, it is shown that the…
Laser-assisted electron scattering (LAES), a light-matter interaction process that facilitates energy transfer between strong light fields and free electrons, has so far been observed only in gas phase. Here we report on the observation of…
Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly-tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen bond…
The structure of liquid N-methylformamide (NMF) has been investigated using synchrotron radiation at 77 and 95 keV. The use of high energy photons has several advantages, in this case especially the large accessible momentum transfer range,…
Most atomic nuclei exhibit ellipsoidal shapes characterized by quadrupole deformation $\beta_2$ and triaxiality $\gamma$, and sometimes even a pear-like octupole deformation $\beta_3$. The STAR experiment introduced a new…
'Oriented external electric fields (OEEFs)' have been shown to have great potential in being able to provide unprecedented control of chemical reactions, catalysis and selectivity with applications ranging from H2 storage to molecular…
Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their applications are in aqueous environments, to understand their function it is essential to know the structure and dynamics of the water…
The past decade or so has witnessed a large number of articles about water structure. The most incisive experiments involve radiation with a wavelength compatible with the observed inter-molecular separations found in water, of order $\sim…