Related papers: Electronic structure of water from Koopmans-compli…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
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…
The equilibrium properties and interminiband transitions for Hartree-interacting two-dimensional electron gas in a one-dimensional chain of planar quantum rings subjected to a transverse homogeneous magnetic field are examined theoretically…
First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water…
The development of efficient photoelectrodes via defect engineering of wide-band gap metal oxides has been the prime focus for many years. Specifically, the effect of carbon defects in wide-band gap metal oxides on their performance in…
We report on the optical properties of single InAs/GaAs quantum dots emitting near the telecommunication O-band, probed via Coulomb blockade and non-resonant photoluminescence spectroscopy, in the presence of external electric and magnetic…
Two-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, analysis of 2D spectra resulting from complex inter- and…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
The molecular water structure at charged aqueous interfaces is shaped by interfacial electric fields, which can induce significant anisotropy in the molecular orientations extending over nanometer-scale distances. Despite great relevance,…
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 have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
The local structure of liquid water plays a key role in determining the anomalous properties of water. We run all-atom simulations for three microscopic water models, and use multiple order parameters to analyse the local structure of…
Accurately simulating the properties of liquid water remains a central challenge in molecular simulations. In this work, we use machine learning potentials to investigate how the convergence settings of electronic structure calculations…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
The electronic band structures of the parent compound Na0.3CoO2 and the hydrated superconductor Na0.3CoO2.1.3H2O were evaluated using the local spin density approximation (LSDA). Systematic analysis on the bands near the Fermi surface (FS)…
We have analyzed with pedagogical purposes the relation of the total densities of states (TDOS/PDOS/OPDOS) and molecular orbital diagrams (MOD) for single and isolated molecules of Water and Nitrogen. We use a calculation level HF/6-311G,…
We examine the effect of accuracy of high-order spectral element methods, with or without adaptive mesh refinement (AMR), in the context of a classical configuration of magnetic reconnection in two space dimensions, the so-called…
We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experimental magnitudes. Our scheme, based on Bayes theorem,…
We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using \emph{ab initio} molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at…
Nonlinear water waves interacting with quasi-one-dimensional, non-uniformly periodic bed profiles are studied numerically in the deep-water regime with the help of approximate equations for envelopes of the forward and backward waves.…