Lorenzo Agosta

Atomic-Scale Mapping of Interfacial Water on Oxide Surfaces via Proton-Resolved NMR and Ab Initio Simulations

Agosta, Lorenzo; Conover, Ken; Rzepka, Przemyslaw; Gordeeva, Alisa et al.

Part of Journal of the American Chemical Society, p. 11583-11594, 2026

• DOI for Atomic-Scale Mapping of Interfacial Water on Oxide Surfaces via Proton-Resolved NMR and Ab Initio Simulations
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Insights into the Reactivity of Brookite TiO2 Nanorods in Liquid Water from Ab Initio Molecular Dynamics Simulations

Agosta, Lorenzo; Zollo, Giuseppe; Selloni, Annabella

Part of ACS Catalysis, p. 7177-7184, 2026

• DOI for Insights into the Reactivity of Brookite TiO2 Nanorods in Liquid Water from Ab Initio Molecular Dynamics Simulations
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Diffusion-Wetting: a universal molecular relation

Agosta, Lorenzo; Dzugutov, Mikhail

Part of npj Computational Materials, 2026

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Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces

Wang, Yong; Li, Yifan; Du, Linhan; Zhang, Chunyi et al.

Part of Physical Review Letters, 2026

• DOI for Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces

Water under hydrophobic confinement: entropy and diffusion

Agosta, Lorenzo; Wang, Yong; Hermansson, Kersti; Dzugutov, Mikhail

Part of Journal of Chemical Physics, 2025

• DOI for Water under hydrophobic confinement: entropy and diffusion
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Atomic-Scale Mapping of Interfacial Water on Oxide Surfaces via Proton-Resolved NMR and Ab Initio Simulations

Agosta, Lorenzo; Conover, Ken; Rzepka, Przemyslaw; Gordeeva, Alisa et al.

Part of Journal of the American Chemical Society, p. 11583-11594, 2026

• DOI for Atomic-Scale Mapping of Interfacial Water on Oxide Surfaces via Proton-Resolved NMR and Ab Initio Simulations
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Insights into the Reactivity of Brookite TiO2 Nanorods in Liquid Water from Ab Initio Molecular Dynamics Simulations

Agosta, Lorenzo; Zollo, Giuseppe; Selloni, Annabella

Part of ACS Catalysis, p. 7177-7184, 2026

• DOI for Insights into the Reactivity of Brookite TiO2 Nanorods in Liquid Water from Ab Initio Molecular Dynamics Simulations
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Diffusion-Wetting: a universal molecular relation

Agosta, Lorenzo; Dzugutov, Mikhail

Part of npj Computational Materials, 2026

• DOI for Diffusion-Wetting: a universal molecular relation
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Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces

Wang, Yong; Li, Yifan; Du, Linhan; Zhang, Chunyi et al.

Part of Physical Review Letters, 2026

• DOI for Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces

Water under hydrophobic confinement: entropy and diffusion

Agosta, Lorenzo; Wang, Yong; Hermansson, Kersti; Dzugutov, Mikhail

Part of Journal of Chemical Physics, 2025

• DOI for Water under hydrophobic confinement: entropy and diffusion
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Adsorption of Glycine on TiO₂ in Water from On-the-fly Free-Energy Calculations and In Situ Electrochemical Impedance Spectroscopy

Agosta, Lorenzo; Fiore, Luca; Colozza, Noemi; Pérez-Ropero, Guillermo et al.

Part of Langmuir, p. 12009-12016, 2024

• DOI for Adsorption of Glycine on TiO₂ in Water from On-the-fly Free-Energy Calculations and In Situ Electrochemical Impedance Spectroscopy
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The entropic origin of the enhancement of liquid diffusion close to a neutral confining surface

Agosta, Lorenzo; Briels, Wim; Hermansson, Kersti; Dzugutov, Mikhail

Part of Journal of Chemical Physics, 2024

• DOI for The entropic origin of the enhancement of liquid diffusion close to a neutral confining surface
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Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling

Röckert, Andreas; Kullgren, Jolla; Sethio, Daniel; Agosta, Lorenzo et al.

Part of Journal of Chemical Physics, 2023

• DOI for Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling
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Origin of the Hydrophobic Behaviour of Hydrophilic CeO₂

Agosta, Lorenzo; Arismendi-Arrieta, Daniel; Dzugutov, Mikhail; Hermansson, Kersti

Part of Angewandte Chemie International Edition, 2023

• DOI for Origin of the Hydrophobic Behaviour of Hydrophilic CeO₂
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Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion

Agosta, Lorenzo; Dzugutov, Mikhail; Hermansson, Kersti

Part of Journal of Chemical Physics, 2021

• DOI for Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion
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Vertical-Flow Paper Sensor for On-Site and Prompt Evaluation of Chloride Contamination in Concrete Structures

Colozza, Noemi; Tazzioli, Sara; Sassolini, Alessandro; Agosta, Lorenzo et al.

Part of Analytical Chemistry, p. 14369-14374, 2021

• DOI for Vertical-Flow Paper Sensor for On-Site and Prompt Evaluation of Chloride Contamination in Concrete Structures

Multiparametric analysis by paper-assisted potentiometric sensors for diagnostic and monitoring of reinforced concrete structures

Colozza, Noemi; Tazzioli, Sara; Sassolini, Alessandro; Agosta, Lorenzo et al.

Part of Sensors and actuators. B, Chemical, 2021

• DOI for Multiparametric analysis by paper-assisted potentiometric sensors for diagnostic and monitoring of reinforced concrete structures

Thermodynamics of dissociated water motifs at oxide-bulk water interfaces: The TiO2 anatase (001) case

Zollo, Giuseppe; Hermansson, Kersti; Agosta, Lorenzo

Part of Applied Surface Science, 2021

• DOI for Thermodynamics of dissociated water motifs at oxide-bulk water interfaces: The TiO2 anatase (001) case

A Paper-Based Potentiometric Sensor for Solid Samples: Corrosion Evaluation of Reinforcements Embedded in Concrete Structures as a Case Study

Colozza, Noemi; Sassolini, Alessandro; Agosta, Lorenzo; Bonfanti, Alfredo et al.

Part of ChemElectroChem, p. 2274-2282, 2020

• DOI for A Paper-Based Potentiometric Sensor for Solid Samples: Corrosion Evaluation of Reinforcements Embedded in Concrete Structures as a Case Study

Self-assembly of a triply periodic continuous mesophase with Fddd symmetry in simple one-component liquids

Agosta, Lorenzo; Metere, Alfredo; Oleynikov, Peter; Dzugutov, Mikhail

Part of Journal of Chemical Physics, 2020

• DOI for Self-assembly of a triply periodic continuous mesophase with Fddd symmetry in simple one-component liquids

Improved Sampling in Ab Initio Free Energy Calculations of Biomolecules at Solid-Liquid Interfaces: Tight-Binding Assessment of Charged Amino Acids on TiO2 Anatase (101)

Agosta, Lorenzo; Brandt, Erik G.; Lyubartsev, Alexander

Part of Computation, 2020

• DOI for Improved Sampling in Ab Initio Free Energy Calculations of Biomolecules at Solid-Liquid Interfaces: Tight-Binding Assessment of Charged Amino Acids on TiO2 Anatase (101)
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