Results 31 to 40 of about 15,805 (306)

Identification of BeO and BeOxDy in melted zones of the JET Be limiter tiles: Raman study using comparison with laboratory samples

Nuclear Materials and Energy, 2018
Beryllium oxide (BeO) and deuteroxide (BeOxDy) have been found on the melted zone of a beryllium tile extracted from the upper dump plate of JET-ILW (2011–2012 campaign).
M. Kumar, C. Makepeace, C. Pardanaud, Y. Ferro, E. Hodille, C. Martin, P. Roubin, A. Widdowson, T. Dittmar, C.h. Linsmeier, C.P. Lungu, C. Porosnicu, I. Jepu, P. Dinca, M. Lungu, O.G. Pompilian, JET contributors   +16 more
doaj   +1 more source

Insights into Molecular Beryllium–Silicon Bonds [PDF]

Inorganics, 2017
We present the synthesis of two silyl beryllium halides HypSiBeX∙(thf) (HypSi = Si(SiMe3)3, X = Cl 2a, I 4a) and the molecular structure of 2a as determined by single crystal X-ray diffraction. Compounds 2a and 4a were characterized via multi-nuclear NMR spectroscopy (1H, 9Be, 13C, 29Si), and the bonding situation was further investigated using quantum
Dominik Naglav, Briac Tobey, Kevin Dzialkowski, Georg Jansen, Christoph Wölper, Stephan Schulz   +5 more
openaire   +3 more sources

Interplay between Beryllium Bonds and Anion-π Interactions in BeR2:C6X6:Y− Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br)

Molecules, 2015
A theoretical study of the beryllium bonds in BeR2:C6X6 (R = H, F, Cl and X = H and F) has been carried out by means of MP2/aug′-cc-pVDZ computational methods. In addition, the ternary complexes BeR2:C6X6:Y− (Y = Cl and Br) have been analyzed. Geometric,
Marta Marín-Luna, Ibon Alkorta, José Elguero, Otilia Mó, Manuel Yáñez   +4 more
doaj   +1 more source

Calculation of the static and dynamical correlation energy of pseudo-one-dimensional beryllium systems via a many-body expansion [PDF]

, 2016
Low-dimensional beryllium systems constitute interesting case studies for the test of correlation methods because of the importance of both static and dynamical correlation in the formation of the bond.
B. Paulus, D. Koch, Dreizler R., E. Fertitta, Eschrig H.   +4 more
core   +2 more sources

Beryllium Bonds, Do They Exist?

Journal of Chemical Theory and Computation, 2009
The complexes between BeX2 (X = H, F, Cl, OH) with different Lewis bases have been investigated through the use of B3LYP, MP2, and CCSD(T) approaches. This theoretical survey showed that these complexes are stabilized through the interaction between the Be atom and the basic center of the base, which are characterized by electron densities at the ...
Yáñez, M., Sanz, P., Mó, O., Alkorta, Ibon, Elguero, José   +4 more
openaire   +3 more sources

The three-electron bond in chlorine dioxide [PDF]

, 1933
The stability of certain molecules(1) containing an odd number of electrons has been explained on the basis of the formation of three-electron bonds.
Brockway, L. O.
core   +1 more source

New Insights into H₂S Adsorption on Graphene and Graphene-Like Structures: A Comparative DFT Study

C, 2020
The efficient removal of pollutants from different environments has been one of the great challenges for scientists in recent years. However, the understanding of the mechanisms underlying this phenomenon is still the subject of passionate debates ...
Azam Salmankhani, Zohre Karami, Amin Hamed Mashhadzadeh, Mohammad Reza Ganjali, Vahid Vatanpour, Amin Esmaeili, Sajjad Habibzadeh, Mohammad Reza Saeb, Vanessa Fierro, Alain Celzard   +9 more
doaj   +1 more source

The effect of beryllium oxide on retention in JET ITER-like wall tiles

Nuclear Materials and Energy, 2019
Preliminary results investigating the microstructure, bonding and effect of beryllium oxide formation on retention in the JET ITER-like wall beryllium tiles, are presented.
C. Makepeace, C. Pardanaud, P. Roubin, I. Borodkina, C. Ayres, P. Coad, A. Baron-Wiechec, I. Jepu, K. Heinola, A. Widdowson, S. Lozano-Perez, J.E.T. Contributors   +11 more
doaj   +1 more source

Modulating the electronic structure of amino acids: interaction of model lewis acids with anthranilic acid

Química Nova, 2014
On the basis of theoretical B3LYP calculations, Yáñez and co-workers (J. Chem. Theory Comput. 2012, 8, 2293) illustrated that beryllium ions are capable of significantly modulating (changing) the electronic structures of imidazole.
Tareq Irshaidat
doaj   +1 more source

Modulating the Strength of Hydrogen Bonds through Beryllium Bonds

Journal of Chemical Theory and Computation, 2012
The mutual influence between beryllium bonds and inter- or intramolecular hydrogen bonds (HBs) has been investigated at the B3LYP/6-311++G(3df,2p) level of theory, using the complexes between imidazole dimer and malonaldehyde with BeH2 and BeF2 as suitable model systems.
Mó, O., Yáñez, M., Alkorta, Ibon, Elguero, José   +3 more
openaire   +3 more sources