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Concept

Dihydrogen cation

Related publications (29)

Efficiency of SPIONs functionalized with polyethylene glycol bis (amine) for heavy metal removal

Heinrich Hofmann

Hybrid magnetic nanoparticles based on poly(methylmethacrylate) (PMMA) and super-paramagnetic iron oxide nanopaticles (SPIONs) with selective surface modification has been developed for heavy metal removal by applying external magnetic fields. The nanopart ...

Elsevier2016

Molecular Hydrogen Messengers Can Lead to Structural Infidelity: A Cautionary Tale of Protonated Glycine

Thomas Rizzo, Antoine Louis Claude Masson

The effects of tagging protonated glycine with either He or with between 1 and 14 H2 molecules on the infrared photodissociation (IRPD) spectra and the ion structure was investigated. Differences in the IR spectra with either a single He atom or H2 molecul ...

American Institute of Physics2015

Coupled Electronic and Structural Relaxation Pathways in the Postexcitation Dynamics of Rydberg States of BaArN Clusters

We investigate, theoretically, the joint relaxation of orbital and structure in postexcitation dynamics of Rydberg states of cluster BaArN (N = 250). Mixed quantum-classical dynamics is used to account for the nonadiabatic transitions among more than 160 e ...

Amer Physical Soc2014

Ab initio simulation of particle momentum distributions in high-pressure water

Michele Ceriotti

Applying pressure to water reduces the average oxygen-oxygen distance, and facilitates the delocalisation of protons along the hydrogen bond. This pressure-induced delocalisation is further enhanced by the quantum nature of hydrogen nuclei, which is very s ...

IOP Publishing Ltd2014

Surprising acidity of hydrated lithium cations in organic solvents

Hubert Girault, Pekka Eero Peljo, Liang Qiao, Haiqiang Deng, Thomas James Stockmann

Lithium cations are shown to have a significant role on catalyzing oxygen and proton reduction along with SN1 reactions in biphasic systems. We propose that this catalytic effect is due to the surprising acidity of the hydrated cations; interactions betwee ...

Royal Society of Chemistry2014

Impact of heterocirculene molecular symmetry upon two-dimensional

Despite the development of crystal engineering, it remains a great challenge to predict the crystal structure even for the simplest molecules, and a clear link between molecular and crystal symmetry is missing in general. Here we demonstrate that the two-d ...

Nature Publishing Group2014

Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls

Ursula Röthlisberger, Ivano Tavernelli, Pablo Campomanes Ramos

Bovine rhodopsin is the most extensively studied retinal protein and is considered the prototype of this important class of photosensitive biosystems involved in the process of vision. Many theoretical investigations have attempted to elucidate the role of ...

Amer Chemical Soc2013

Accurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations

Thomas Rizzo, Oleg Boyarkine, Pavlo Maksyutenko, Oleg Aseev

Triple-resonance vibrational spectroscopy is used to determine the lowest dissociation energy, D0, for the water isotopologue HD16O as 41 239.7 ± 0.2 cm−1 and to improve D0 for H216O to 41 145.92 ± 0.12 cm−1. Ab initio calculations including systematic bas ...

Elsevier2013

An Imine-Based Molecular Cage with Distinct Binding Sites for Small and Large Alkali Metal Cations

Rosario Scopelliti, Kay Severin, Clément Schouwey

The synthesis of a cylindrical, imine-based cage composed of two trimeric metallamacrocycles is described. The cage acts as a heterotopic receptor for alkali metal cations. The small cations Li+, Na+, and K+ bind to the outside of the cage with good select ...

Wiley-V C H Verlag Gmbh2013