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

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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) ...

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

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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

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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