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Concept

Dissociation (chimie)

Publications associées (28)

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

Quantum Chemical Study of the Water Exchange Mechanism of the Americyl(VI) Aqua Ion

François Rotzinger, Alberto Fabrizio

The water exchange reaction of the americyl(VI) aqua ion was investigated with quantum chemical methods, density functional theory (DFT), and wave function theory (WFT). Associative and dissociative substitution mechanisms were studied, whereby DFT produce ...

American Chemical Society2016

Kinetics of Antibody Binding to Membranes of Living Bacteria Measured by a Photonic Crystal-Based Biosensor

Giovanni Dietler, Serguei Sekatski, Ekaterina Rostova

Optical biosensors based on photonic crystal surface waves (PC SWs) offer a possibility to study binding interactions with living cells, overcoming the limitation of rather small evanescent field penetration depth into a sample medium that is characteristi ...

Mdpi Ag2016

Timescales of N-H bond dissociation in pyrrole: a nonadiabatic dynamics study

Antonio Prlj

The excitation wavelength dependent photodynamics of pyrrole are investigated by nonadiabatic trajectory-surface-hopping dynamics simulations based on time dependent density functional theory (TDDFT) and the algebraic diagrammatic construction method to th ...

Royal Soc Chemistry2015

Dissociating effect of upper limb non-use and overuse on space and body representations

Andrea Serino, Michela Bassolino, Elisa Canzoneri

Accurate and updated representations of the space where the body acts, i.e. the peripersonal space (PPS), and the location and dimension of body parts (body representation, BR) are essential to perform actions. Because both PPS and BR are involved in motor ...

Pergamon-Elsevier Science Ltd2015

Ammonia as an in-situ sanitizer: inactivation kinetics and mechanisms of the ssRNA virus MS2 by NH3

Tamar Kohn, Loïc Decrey

Sanitizing human and animal waste (e.g., urine, fecal sludge or grey water) is a critical step in reducing the spread of disease and ensuring microbially safe reuse of waste materials. Viruses are particularly persistent pathogens and can be transmitted th ...

2015

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Jeremy Samuel Arey, Peter Rudolf Tentscher, Jennifer Guerard, Marianne Seijo

First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...

Royal Soc Chemistry2015

The FDA-approved natural product dihydroergocristine reduces the production of the Alzheimer's disease amyloid-beta peptides

Patrick Fraering

Known gamma-secretase inhibitors or modulators display an undesirable pharmacokinetic profile and toxicity and have therefore not been successful in clinical trials for Alzheimer's disease (AD). So far, no compounds from natural products have been identifi ...

Nature Publishing Group2015