Search results for "hell"

The Al 50 Cp* 12 Cluster – A 138‐Electron Closed Shell ( L = 6) Superatom

2011

Metal clusters stabilized by a surface ligand shell represent an interesting intermediate state of matter between molecular metal-ligand complexes and bulk metal. Such "metalloid" clusters are characterized by the balance between metal-metal bonds in the core and metal-ligand bonds at the exterior of the cluster. In previous studies, the electronic stability for the Al50Cp*(12) cluster was not fully understood. We show here that the known cluster Al50Cp*(12) can be considered as an analogue to a giant atom ("superatom") with 138 sp electrons organized in concentric angular momentum shells up to L = 6 symmetry.

Nature of Bonding in Group 13 Dimetallenes: a Delicate Balance between Singlet Diradical Character and Closed Shell Interactions

2010

The nature of metal-metal bonding in group 13 dimetallenes REER (E = Al, Ga, In, Tl; R = H, Me, (t)Bu, Ph) was investigated by use of quantum chemical methods that include HF, second order Møller-Plesset perturbation theory (MP2), coupled cluster (CCSD(T)), complete active space with (CASPT2) and without (CAS) second order perturbation theory, and two density functionals, namely, B3LYP and M06-2X. The results show that the metal-metal interaction in group 13 dimetallenes stems almost exclusively from static and dynamic electron correlation effects: both dialuminenes and digallenes have an important singlet diradical component in their wave function, whereas the bonding in the heavier diinde…

Quaternary Heusler Compounds without Inversion Symmetry: CoFe 1+ x Ti 1– x Al and CoMn 1+ x V 1– x Al

2011

We report the quaternary Heusler compound derivatives CoFe1+xTi1–xAl and CoMn1+xV1–xAl, which do not have centers of inversion. Classical T2T′M (T, T′ = transition metal, M = main group element) Heusler compounds (prototype: Cu2MnAl) crystallize in the L21 structure, space group Fmm (225) that exhibits a center of inversion. Replacing one of the T2 atoms by another transition element (T″) results in a quaternary TT′T″M compound with F3m symmetry (Y; structure type LiMgPdSn) without center of inversion. In the case of “quasi closed shell” compounds with 24 valence electrons in the primitive cell, one expects the absence of ferromagnetism according to the Slater–Pauling rule. Increasing the n…

Front Cover: Redox‐Controlled Stabilization of an Open‐Shell Intermediate in a Bioinspired Enzyme Model (Eur. J. Inorg. Chem. 31/2018)

2018

Redox‐Controlled Stabilization of an Open‐Shell Intermediate in a Bioinspired Enzyme Model

2018

Influence of interaction techniques o n VIMS in virtual environments : estimation and prediction

2014

Understanding oculo-vestibular dynamics during sensory rearrangement in the central nervous system plays an extremely important role in better understanding human perception, and improves the technology in many engineering fields. Besides, the sensory conflict that occurs between ocular, vestibular and proprioception during sensory rearrangement at certain occasions might adversely affect the user performance in a wide variety of domains including flight/car simulators, scale-one 3D systems, large-scale displays, serious games, and so on. Therefore, knowing the condition in which the sensory conflict happens has a great deal of importance. This study aims at understanding the nature of sens…

An invasive species may be better than none: invasive signal and native noble crayfish have similar community effects

2014

14 pages; International audience; Human activities have resulted in the decline of native crayfish and promoted the spread of invasive crayfish species in European fresh waters, threatening ecosystem structure and functioning. We compared effects of native noble crayfish (Astacus astacus), invasive signal crayfish (Pacifastacus leniusculus) and of the absence of crayfish on leaf litter breakdown and invertebrate prey density and biomass in stream ecosystems. In microcosm experiments, invertebrate shredder density was significantly reduced by crayfish presence but similarly affected by the two crayfish species. While crayfish did not directly influence leaf litter breakdown, their presence r…

Self-consistent continuum solvation (SCCS): the case of charged systems.

2013

The recently developed self-consistent continuum solvation model (SCCS) [O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys. 136, 064102 (2012)] is applied here to charged species in aqueous solutions. Describing ions in solution represents a great challenge because of the large electrostatic interactions between the solute and the solvent. The SCCS model is tested over 106 monocharged species, both cations and anions, and we demonstrate its flexibility, notwithstanding its much reduced set of parameters, to describe charged species in solution. Remarkably low mean absolute errors are obtained with values of 2.27 and 5.54 kcal/mol for cations and anions, respectively. These results are co…

History of bioavailable lead and iron in the Greater North Sea and Iceland during the last millennium – A bivalve sclerochronological reconstruction

2014

We present the first annually resolved record of biologically available Pb and Fe in the Greater North Sea and Iceland during 1040-2004 AD based on shells of the long-lived marine bivalve Arctica islandica. The iron content in pre-industrial shells from the North Sea largely remained below the detection limit. Only since 1830, shell Fe levels rose gradually reflecting the combined effect of increased terrestrial runoff of iron-bearing sediments and eutrophication. Although the lead gasoline peak of the 20th century was well recorded by the shells, bivalves that lived during the medieval heyday of metallurgy showed four-fold higher shell Pb levels than modern specimens. Presumably, pre-indus…

Empirical calibration of the clumped isotope paleothermometer using calcites of various origins

2014

We present the first universal calibration of the clumped isotope thermometer for calcites of various mineralizing types. These are an eggshell of an ostrich, a tropical bivalve, a brachiopod shell, cold seep carbonate, and three foraminifera samples that grew between 9 and 38 C. CaCO3 was digested at 90 C using a common acid bath. Considering a difference in phosphoric acid fractionation factors between reaction at 25 and 90 C of 0.069& (Guo et al., 2009), the function between growth temperature T and the excess of 13 C– 18 O bonds in the evolved CO2 is expressed by a linear regression between 1/T 2 and absolute D47 (R 2 = 0.9915):