Publications related to Bond-dissociation energy

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

We study structural, dynamical, and electronic properties of liquid water through ab initio molecular dynamics (MD) simulations based on a hybrid functional which includes nonlocal van der Waals (vdW) interactions. The water dimer, the water hexamer, and t ...

Amer Chemical Soc2016

Bond-behavior study of newly developed bamboo-composite reinforcement in concrete

Ian Smith, Mateusz Barnaba Wielopolski

Bamboo is a rapid growing, affordable and available natural resource in many developing countries. It is potentially superior to timber and to construction steel in terms of its weight to strength ratio. A new technology has been developed in this research ...

Elsevier2016

Oxygen defects in GaAs: A hybrid functional study

Alfredo Pasquarello, Davide Colleoni

Using hybrid density functional calculations, we address the structural properties, formation energies, and charge transition levels of a variety of oxygen defects in GaAs. The set of considered defects comprises the bridging O atom in a As-O-Ga configurat ...

Amer Physical Soc2016

Hydrophilic Interaction Between Low-Coordinated Au and Water: H2O/Au(310) Studied with TPD and XPS

Maarten Eduard van Reijzen

In this work, we study the relatively weak H2O Au interaction on the highly stepped and anisotropic (310) surface with temperature-programmed desorption and X-ray photoelectron spectroscopy. Compared to Au(111), we report an enhanced adsorption energy of H ...

Amer Chemical Soc2016

N-N Bond Cleavage in a Nitrous Oxide-NHC Adduct Promoted by a PNP Pincer Cobalt(I) Complex

Kay Severin

The reactivity of a PNP cobalt(I) complex towards the nitrous oxide N-heterocyclic carbene adduct (NHC-N2O) was explored. Several products were isolated including the cobalt nitrosyl complex (HPNP)Co(NO) (1) and the NHC-derived imine NHC=NH (2). This study ...

Pergamon-Elsevier Science Ltd2016

Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

Matteo Cococcioni

Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Exami ...

American Vacuum Society2016

Energetics of dislocation transformations in hcp metals

William Curtin, Binglun Yin, Zhaoxuan Wu

Dislocation core structures of hcp metals are highly complex and differ significantly among the hcp family. Some dislocations undergo unconventional transformations that have significant effects on the material plastic flow. Here, the energetics of disloca ...

Elsevier2016

Controlling Factors in the Rates of Oxidation of Anilines and Phenols by Triplet Methylene Blue in Aqueous Solution

Jeremy Samuel Arey, Jennifer Guerard

Anilines and phenols are structurally similar compound classes that both are susceptible to oxidation by excited state triplet sensitizers but undergo oxidation by different mechanisms. To gain an understanding of the factors that control the rate of oxida ...

American Chemical Society2015

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Bond-dissociation energy

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

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

Bond-behavior study of newly developed bamboo-composite reinforcement in concrete

Oxygen defects in GaAs: A hybrid functional study

Hydrophilic Interaction Between Low-Coordinated Au and Water: H2O/Au(310) Studied with TPD and XPS

N-N Bond Cleavage in a Nitrous Oxide-NHC Adduct Promoted by a PNP Pincer Cobalt(I) Complex

Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

Energetics of dislocation transformations in hcp metals

Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy

Controlling Factors in the Rates of Oxidation of Anilines and Phenols by Triplet Methylene Blue in Aqueous Solution

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N-N Bond Cleavage in a Nitrous Oxide-NHC Adduct Promoted by a PNP Pincer Cobalt(I) Complex

Controlling Factors in the Rates of Oxidation of Anilines and Phenols by Triplet Methylene Blue in Aqueous Solution

Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy

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

Bond-behavior study of newly developed bamboo-composite reinforcement in concrete

Oxygen defects in GaAs: A hybrid functional study

Hydrophilic Interaction Between Low-Coordinated Au and Water: H2O/Au(310) Studied with TPD and XPS

Energetics of dislocation transformations in hcp metals

Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study