The reactivity of a (1 1 0) rutile titanium dioxide surface functionalized with neutral, anionic and di-anionic forms of dodecyl-phosphonic acid was studied by Density Functional based Tight Binding theory to simulate different pH conditions. Functionalization of this surface is relevant for at least two reasons: a) to protect the surface against external agents (e.g., by preventing the proliferation of bacteria in medical implants) and b) to use these organic–inorganic hybrid materials to facilitate the anchoring of other molecules. Comparing the results obtained in the gas phase and in water, experimental findings are better modelled by considering the hydration energy of the acids and the solvation-desolvation process involving the acids...
Chemical doping and other surface modifications have been used to engineer the bulk properties of ma...
The behavior of titanium implants in physiological environments is governed by the thin oxide layer ...
Understanding the interaction of the carboxylic group with TiO2 is crucial for photocatalytic degrad...
We report on a DFT study of the adsorption of <i>n</i>-butylphosphonic acid [CH<sub>3</sub>(CH<sub>2...
Periodic DFT calculations were used to explore structural properties of terephthalic acid (TPA) dep...
Given the enormous presence of organic pollutants in aquatic environments, it is essential to study ...
The nature of several TiO<sub>2</sub> surfaces in liquid water, as well as the adsorption of a funct...
The interaction of water with the fluorine-covered (001) surface of anatase titanium dioxide (TiO) h...
Abstract: Organophosphonic acids (PAs) surface modification on metal oxides is important for applica...
ensity functional calculations are carried out to investigate the interaction of water with the low-...
SSCI-VIDE+ECI2D+SLOInternational audienceAlkaline-earth phosphates efficient in the dehydration of l...
Carboxylic-acid adsorption on anatase TiO2 is a relevant process in many technological applications....
Intermolecular interactions between antibiotic molecules, ampicillin (AP), amoxicillin (AX) and tetr...
Quantum mechanics calculations based on the density functional theory (DFT) were used to identify p...
The adsorption properties of TiO2 surfaces with biological environments have shown to be very import...
Chemical doping and other surface modifications have been used to engineer the bulk properties of ma...
The behavior of titanium implants in physiological environments is governed by the thin oxide layer ...
Understanding the interaction of the carboxylic group with TiO2 is crucial for photocatalytic degrad...
We report on a DFT study of the adsorption of <i>n</i>-butylphosphonic acid [CH<sub>3</sub>(CH<sub>2...
Periodic DFT calculations were used to explore structural properties of terephthalic acid (TPA) dep...
Given the enormous presence of organic pollutants in aquatic environments, it is essential to study ...
The nature of several TiO<sub>2</sub> surfaces in liquid water, as well as the adsorption of a funct...
The interaction of water with the fluorine-covered (001) surface of anatase titanium dioxide (TiO) h...
Abstract: Organophosphonic acids (PAs) surface modification on metal oxides is important for applica...
ensity functional calculations are carried out to investigate the interaction of water with the low-...
SSCI-VIDE+ECI2D+SLOInternational audienceAlkaline-earth phosphates efficient in the dehydration of l...
Carboxylic-acid adsorption on anatase TiO2 is a relevant process in many technological applications....
Intermolecular interactions between antibiotic molecules, ampicillin (AP), amoxicillin (AX) and tetr...
Quantum mechanics calculations based on the density functional theory (DFT) were used to identify p...
The adsorption properties of TiO2 surfaces with biological environments have shown to be very import...
Chemical doping and other surface modifications have been used to engineer the bulk properties of ma...
The behavior of titanium implants in physiological environments is governed by the thin oxide layer ...
Understanding the interaction of the carboxylic group with TiO2 is crucial for photocatalytic degrad...