Modelling of aqueous solvation of eosin Y at the rutile TiO2(110)/water interface

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We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Deep learning (DL) has recently been proposed as a novel approach for 21cm foreground removal. Before applying DL to real observations, it is essential to assess its consistency with established methods, its performance across various simulation models, an ...

The physical mechanisms regulating the power sharing at the outer targets of L-mode double-null (DN) configurations are investigated using nonlinear, flux-driven, three-dimensional two-fluid simulations. Scans of parameters that regulate the turbulent leve ...

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

The k(off) values of ligands unbinding to proteins are key parameters for drug discovery. Their predictions based on molecular simulation may under- or overestimate experiment in a system- and/or technique-dependent way. Here we use an established method-i ...

We present a generally applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in an explicit solvent using H2O2 and CH3SO3H in phenol as an example. To address the challenges ...

Investigating molecular excitations with femtosecond time resolution is of pivotal importance to understand the out-of-equilibrium processes taking place in molecular systems upon light absorption. The photochemistry of solvated species is heavily determin ...

The yield strength of random metal alloys, i.e. alloys with random occupation of the crystalline lattice sites by the elemental constituent atoms all considered as solutes, is primarily understood as controlled by solute/dislocation interactions. Solute-so ...

Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

This study presents the photocatalytic degradation of sulfamethazine (SMT) on TiO2/CuxO nanotubes (NTs) by a differentiated mechanism under low intensity solar light and indoor visible light irradiation. In the presence of TiO2/CuxO nanotubes, the SMT-degr ...

Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...

The overall sensitivity of frontside-illuminated, silicon single-photon avalanche diode (SPAD) arrays has often suffered from fill factor limitations. The fill factor loss can however be recovered by employing microlenses, whereby the challenges specific t ...

Water activity and related thermodynamic properties are calculated for several aqueous solutions using equilibrium molecular dynamics in conjunction with the recent extension of the Kirkwood-Buff (KB) theory for closed systems. The general applicability of ...

Atomistic simulations are a powerful complement to experimental probes for understanding the nanoscale processes associated with the effects of hydrogen (H) on plasticity and fracture that are the underlying causes of hydrogen embrittlement (HE). Current e ...

Many photonic and electronic molecular properties, as well as chemical and biochemical reactivities are controlled by fast intramolecular vibrational energy redistribution (IVR). This fundamental ultrafast process limits coherence time in applications from ...

Modelling of aqueous solvation of eosin Y at the rutile TiO2(110)/water interface

Chattez avec Graph Search

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

The stability of deep learning for 21cm foreground removal across various sky models and frequency-dependent systematics

Predictive power-sharing scaling law in double-null L-mode plasmas

Transferable machine-learning models of complex materials: the case of GaAs

Efficient and insightful descriptors for representing molecular and material space

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

Ultrafast Photoelectron and Optical Spectroscopies of Photoinduced Processes in Molecular Systems in Solution

Effect of solute-solute interactions on strengthening of random alloys from dilute to high entropy alloys

Atomistic modeling of the solid-liquid interface of metals and alloys

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

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Universal machine learning for the response of atomistic systems to external fields

Evidence for a dual mechanism in the TiO2/CuxO photocatalyst during the degradation of sulfamethazine under solar or visible light: Critical issues

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Challenges and prospects for multi-chip microlens imprints on front-side illuminated SPAD imagers

Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory

The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals

Antenna-coupled infrared nanospectroscopy of intramolecular vibrational interaction