Continuum models of the electrochemical diffuse layer in electronic-structure calculations

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The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

A multiphysics model was developed for a photoelectrochemical (PEC) cell at the device level to simulate water splitting operating under concentrated irradiation (between 50 to 600 kW m−2). The 2D model couples charge, heat, mass, photon, and momentum tran ...

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Aminoacids and peptides generally exhibit zwitterionic forms withsalt bridge (SB) structures in solution but charge-solvated (CS) motifsin the gas phase. Here, we report a study of non-covalent complexesof the protonated amino acid arginine, ArgH(+)(H2O)( ...

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The Obukhov-Corrsin theory of scalar turbulence [21, 54] advances quantitative predictions on passive-scalar advection in a turbulent regime and can be regarded as the analogue for passive scalars of Kolmogorov's K41 theory of fully developed turbulence [4 ...

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We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

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Continuum models of the electrochemical diffuse layer in electronic-structure calculations

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Many-body screening effects in liquid water

Multiphysics model for assessing photoelectrochemical phenomena under concentrated irradiation

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling

Evolution of the electrical double layer with electrolyte concentration probed by second harmonic scattering

Operando Electrochemical Liquid Cell Scanning Transmission Electron Microscopy Investigation of the Growth and Evolution of the Mosaic Solid Electrolyte Interphase for Lithium-Ion Batteries

Electron imaging of gas diffusion electrodes for proton exchange membrane fuel cells

Anomalous Dissipation and Lack of Selection in the Obukhov-Corrsin Theory of Scalar Turbulence

Response of magnesium microcrystals to c-axis compression and contraction loadings at low and high strain rates

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Advancing first principle-based molecular dynamics of biological systems with machine learning