Results 71 to 80 of about 240,061 (194)

Density Functional Theory Investigations on the Mechanism of Formation of Pa(V) Ion in Hydrous Solutions

open access: yesMolecules, 2019
Due to the enormous threat of protactinium to the environment and human health, its disposal and chemistry have long been important topics in nuclear science.
Jun Ma   +6 more
doaj   +1 more source

On the Energy-specific Photodissociation Pathways of 14N2 and 14N15N Isotopomers to N Atoms of Different Reactivity: A Quantum Dynamical Perspective

open access: yesThe Astrophysical Journal, 2023
Photodissociation of the nitrogen molecule in the vacuum ultraviolet (VUV) is a major source of reactive nitrogen atoms in the upper atmosphere of Earth and throughout the solar system.
Natalia Gelfand   +3 more
doaj   +1 more source

The formation of supermassive black holes in the first galaxies

open access: yes, 2010
We discuss the formation of supermassive black holes in the early universe, and how to probe their subsequent evolution with the upcoming mm/sub-mm telescope ALMA.
Banerjee, Robi   +5 more
core   +1 more source

Gas phase bond dissociation enthalpies and enthalpies of isomerization/reaction for small hydrocarbon combustion related compounds between 300 and 1500 K: A comparison of Gaussian-4 (G4) theoretical values against experimental data [PDF]

open access: yes, 2010
Gas phase calculations at 1 atmosphere pressure between 300 and 1500 K at 200 K intervals were conducted using the Gaussian-4 (G4) composite method level of theory on a representative set of reactions having broad relevance in hydrocarbon combustion ...
Kaya Forest, Sierra Rayne, Sierra Rayne
core   +3 more sources

Water Self-Dissociation is Insensitive to Nanoscale Environments [PDF]

open access: yesarXiv, 2021
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. The pKw in confined environments has been assessed from experiments and simulations in a few specific cases, leading to dissimilar conclusions. Here, with the use of carefully
arxiv  

Rotational State Analysis of AlH+ by Two-Photon Dissociation [PDF]

open access: yesJ. Mol. Spectrosc. 300, 108 (2014), 2014
We perform ab-initio calculations needed to predict the cross-section of an experimentally accessible (1+1') resonance-enhanced multiphoton dissociation (REMPD) pathway in AlH+. Experimenting on AlH+ ions held in a radiofrequency Paul trap, we confirm dissociation via this channel with analysis performed using time-of-flight mass spectrometry.
arxiv   +1 more source

Rovibrational Internal Energy Transfer and Dissociation of High-Temperature Oxygen Mixture [PDF]

open access: yesarXiv, 2022
This work constructs a rovibrational state-to-state model for the $\text{O}_2$+$\text{O}_2$ system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The model is used to investigate internal energy transfer and non-equilibrium reactive processes in dissociating environment using a master equation approach ...
arxiv  

De Svante Arrhenius ao peagâmetro digital: 100 anos de medida de acidez From Svante Arrhenius to the digital ph meter: a century of acidity measurement

open access: yesQuímica Nova, 2007
This work describes the establishment of the concept of pH and the evolution of its measurement. The origin of the pH definition can be found in the development of the chemistry of aqueous solutions during the XIXth century. The electrolytic dissociation
Michelle da Silva Gama   +1 more
doaj   +1 more source

Eigenstates of Thiophosgene Near the Dissociation Threshold -- Deviations From Ergodicity [PDF]

open access: yes, 2013
A subset of the highly excited eigenstates of thiophosgene (SCCl$_{2}$) near the dissociation threshold are analyzed using sensitive measures of quantum ergodicity. We find several localized eigenstates, suggesting that the intramolecular vibrational energy flow dynamics is nonstatistical even at such high levels of excitations.
arxiv   +1 more source

Excited states of Pt(PF₃)₄ andb their role in focused electron beam nanofabrication [PDF]

open access: yes, 2016
Electron induced chemistry of metal-containing precursor molecules is central in focused electron beam induced deposition (FEBID). While some elementary processes leading to precursor decomposition were quantitatively characterized, data for neutral ...
Allan, Michael   +2 more
core  

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