Search results for "ddc:54"
showing 10 items of 218 documents
Metal-Polyhydride Molecules Are Compact Inside a Fullerene Cage.
2015
Quantum chemical calculations show that metal−hydride molecules are more compact when they are placed inside a fullerene cage than when they are isolated molecules. The metal−hydrogen bond distance in ZrH4 becomes 0.15 A shorter when it is placed inside a C60 cage. Metal−polyhydride molecules with a large number of H atoms such as ScH15 and ZrH16, which are not bound as isolated molecules, are predicted to be bound inside a fullerene cage. It is also shown that two TiH16 clusters are bound inside a bicapped (9,0) carbon nanotube. Possible ways to make metal−hydrides inside C60 and nanotubes are suggested.
A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms
2005
The U+O chemi-ionization reaction has been investigated by quantum chemical methods. Potential-energy curves have been calculated for several electronic states of UO and UO+. Comparison with the available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemi-ionization reaction U+O -> UO++e(-) is proposed. The U+O and Sm+O chemi-ionization reactions are the first two metal-plus-oxidant chemi-ionization reactions to be studied theoretically in this way.
A search for new physics in dijet mass and angular distributions in pp collisions at [subscript √s=7] TeV measured with the ATLAS detector
2011
A search for new interactions and resonances produced in LHC proton–proton (pp) collisions at a centre-of-mass energy ps = 7 TeV was performed with the ATLAS detector. Using a dataset with an integrated luminosity of 36 pb−1, dijet mass and angular distributions were measured up to dijet masses of 3.5 TeV and were found to be in good agreement with Standard Model predictions. This analysis sets limits at 95% CL on various models for new physics: an excited quark is excluded for mass between 0.60 and 2.64 TeV, an axigluon hypothesis is excluded for axigluon masses between 0.60 and 2.10 TeV and quantum black holes are excluded in models with six extra space–time dimensions for quantum gravity…
Diastereoselective Synthesis of Spiro[pyrazolone-4,3′-tetrahydrothiophenes] via a Sulfa-Michael/Aldol Domino Reaction
2016
Synthesis : journal of synthetic organic chemistry 48(23), 4091-4098(2016). doi:10.1055/s-0035-1562473
Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates
2021
The crystal structures of NaOEt, NaOPr, NaOBu and NaOAm (Am = amyl = pentyl) were determined from powder data. These compounds crystallize in an anti-PbO structure in the space groups P 21 m and P4/nmm. Additionally, solvates with the composition NaOEt·2EtOH, NaOPr·2PrOH, NaOiPr·5iPrOH and NaOtAm·tAmOH were synthesized, and their structures were determined from single crystals. They form interesting chain structures of different compositions and topologies.
Synthesis of Polycyclic Indolines by Utilizing a Reduction/Cyclization Cascade Reaction
2021
European journal of organic chemistry 2021(45), 6097-6101 (2021). doi:10.1002/ejoc.202101191
The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study
2004
The Sm + O chemiionization reaction has been investigated theoretically using a method that allows for correlation and relativistic effects. Potential energy curves have been calculated for several electronic states of SmO and SmO+. Comparison with available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemiionization reaction Sm + O is proposed. The importance of spin–orbit coupling in the excited states of SmO, in allowing this chemiionization reaction to take place, has been revealed by these calculations. This paper shows the metal-plus-oxidant chemiionization reaction.
First Study on Nihonium (Nh, Element 113) Chemistry at TASCA
2021
Frontiers in Chemistry 9, 753738 (2021). doi:10.3389/fchem.2021.753738
Background studies for acoustic neutrino detection at the South Pole
2011
The detection of acoustic signals from ultra-high energy neutrino interactions is a promising method to measure the tiny flux of cosmogenic neutrinos expected on Earth. The energy threshold for this process depends strongly on the absolute noise level in the target material. The South Pole Acoustic Test Setup (SPATS), deployed in the upper part of four boreholes of the IceCube Neutrino Observatory, has monitored the noise in Antarctic ice at the geographic South Pole for more than two years down to 500 m depth. The noise is very stable and Gaussian distributed. Lacking an in-situ calibration up to now, laboratory measurements have been used to estimate the absolute noise level in the 10 to …
Correlations of the distribution of spin states in spin crossover compounds
1999
Abstract Short range correlations of the distribution of high spin (HS) and low spin (LS) states show up in thermal spin transition curves, decay curves of the light induced metastable HS state (LIESST state), and in structural features during the spin transitions. Correlations are due to short range interactions between the spin crossover molecules. Short range interactions may compete with omnipresent long range interactions and give rise to interesting spin transition phenomena. In this paper, the effect of correlations on the thermal spin transition in the mixed crystal system [Fe x Zn 1− x (pic) 3 ]Cl 2 ·EtOH (pic=picolylamine) is discussed. In particular the step in the thermal transi…