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Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

Publications associées (59)

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The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Cambridge2024

Liposomes and Lipid Droplets Display a Reversal of Charge-Induced Hydration Asymmetry

Sylvie Roke, Nathan Dupertuis, Saranya Pullanchery Sankara Narayanan

The unique properties of water are critical for life. Water molecules have been reported to hydrate cations and anions asymmetrically in bulk water, being a key element in the balance of biochemical interactions. We show here that this behavior extends to ...

Washington2023

Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

Philip Robin Loche

Using classical molecular dynamics simulations, we investigate the dielectric properties at interfaces of water with graphene, graphite, hexane, and water vapor. For graphite, we compare metallic and nonmetallic versions. At the vapor-liquid water and hexa ...

AIP Publishing2022

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A generally accepted understanding of the anomalous properties of water will only emerge if it becomes possible to systematically characterize water in the deeply supercooled regime, from where the anomalies appear to emanate. This has largely remained elu ...

2022

Water Structure at the Hydrophobic Nanodroplet Surface Revealedby Vibrational Sum Frequency Scattering Using Isotopic Dilution br

Sylvie Roke, Saranya Pullanchery Sankara Narayanan, Sergey Kulik

The water structure at the hydrophobic/waterinterface is key toward understanding hydrophobicity at themolecular level. Herein, we characterize the hydrogen-bondingnetwork of interfacial water next to sub-micron-sized hydrophobicoil droplets dispersed in w ...

AMER CHEMICAL SOC2022

Quantitative electronic structure and work-function changes of liquid water induced by solute

Bruno Credidio

Recent advancement in quantitative liquid-jet photoelectron spectroscopy enables the accurate determination of the absolute-scale electronic energetics of liquids and species in solution. The major objective of the present work is the determination of the ...

ROYAL SOC CHEMISTRY2021

The native-like structures of protonated glycine and peptide Gly3H+ were elucidated using cold ion IR spectroscopy of these biomolecules hydrated by a controlled number of water molecules. The complexes were generated directly from an aqueous solution usin ...

2021

Following our previous work (Chem. Sci. 2021, 12, 4889-4907), we study the structural dynamics of the SARS-CoV-2 Main Protease dimerization interface (apo dimer) by means of microsecond adaptive sampling molecular dynamics simulations (50 mu s) using the A ...

AMER CHEMICAL SOC2021

Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

Alfredo Pasquarello, Stefano Falletta, Kyriakos Stylianou, Stavroula Kampouri, Patrick Gono, Zhendong Guo

We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH(2)and two co-catalysts, namely NiO and Ni2P, by calculating their band edge alignment with respect to the redox levels of liquid water. Fo ...

2020

Machine Learning-Guided Approach for Studying Solvation Environments

Sandip De, Yasemin Basdogan

Molecular-level understanding and characterization of solvation environments are often needed across chemistry, biology, and engineering. Toward practical modeling of local solvation effects of any solute in any solvent, we report a static and all-quantum ...

AMER CHEMICAL SOC2020