Publications de Gabriele Tocci

Catalyst Proximity-Induced Functionalization of h-BN with Quat Derivatives

Magalí Alejandra Lingenfelder, Bart Willem Stel, Gabriele Tocci, Huanyao Cun

Inert single-layer boron nitride (h-BN) grown on a catalytic metal may be functionalized with quaternary ammonium compounds (quats) that are widely used as nonreactive electrolytes. We observe that the quat treatment, which facilitates the electrochemical ...

2019

Correction to “Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids”

Sylvie Roke, Michele Ceriotti, Gabriele Tocci, Chung-Wen Liang, David Mark Wilkins

2019

Structure of a model TiO2 photocatalytic interface

Gabriele Tocci

The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile single-crystal T ...

Nature Publishing Group2017

Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water

Sylvie Roke, Michele Ceriotti, Gabriele Tocci, Chung-Wen Liang, David Mark Wilkins, Andrea Grisafi

Second-harmonic scattering (SHS) experiments provide a unique approach to probe noncentrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells, and tissue. A central assumption made in analyzing SHS experiments is that ea ...

Amer Physical Soc2017

Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid-Solid Friction through Hydrogen Bonding

Gabriele Tocci

Defects are inevitably present in nanofluidic systems, yet the role they play in nanofluidic transport remains poorly understood. Here, we report ab initio molecular dynamics (AIMD) simulations of the friction of liquid water on defective graphene and boro ...

Amer Chemical Soc2016

Water at Interfaces

Martin Hangaard Hansen, Gabriele Tocci, Eric Tyrode

The interfaces of neat water and aqueous solutions play a prominent role in many technological processes and in the environment. Examples of aqueous interfaces are ultrathin water films that cover most hydrophilic surfaces under ambient relative humidities ...

American Chemical Society2016

Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water

Yixing Chen, Sylvie Roke, Nikolaos Gomopoulos, Carlos Alberto Macias Romero, Michele Ceriotti, Gabriele Tocci, Chung-Wen Liang, David Mark Wilkins, Halil Ibrahim Okur

Electrolytes interact with water in many ways: changing dipole orientation, inducing charge transfer, and distorting the hydrogen-bond network in the bulk and at interfaces. Numerous experiments and computations have detected short-range perturbations that ...

American Association for the Advancement of Science (AAAS)2016

Fast diffusion of water nanodroplets on graphene

Ming Ma, Gabriel Aeppli, Gabriele Tocci

Diffusion across surfaces generally involves motion on a vibrating but otherwise stationary substrate. Here, using molecular dynamics, we show that a layered material such as graphene opens up a new mechanism for surface diffusion whereby adsorbates are ca ...

Nature Publishing Group2016

Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids

Sylvie Roke, Michele Ceriotti, Gabriele Tocci, Chung-Wen Liang, David Mark Wilkins

econd-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering due to individua ...

Amer Chemical Soc2016