Results 31 to 40 of about 5,423 (180)
Química Nova, 2008 The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented.
Thiago C. F. Gomes +4 more
doaj +1 more source
Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools [PDF]
, 2018 We thank the Spanish MINECO, grant CTQ2015-6.5790-P, the FICyT, grant GRUPIN14-049, and the European Union FEDER for funding. F.J.-G.
Casals Sainz, José Luis +4 more
core +1 more source
Halogen bonding stabilizes a cis-azobenzene derivative in the solid state: A crystallographic study [PDF]
, 2017 Crystals of trans- and cis-isomers of a fluorinated azobenzene derivative have been prepared and characterized by single-crystal X-ray diffraction. The presence of F atoms on the aromatic core of the azobenzene increases the lifetime of the metastable ...
Fernandez-Palacio F. +6 more
core +1 more source
Assessing covalency in Cerium and Uranium hexachlorides:a correlated wavefunction and density functional theory study [PDF]
, 2015 The electronic structure of a series of uranium and cerium hexachlorides in a variety of oxidation states was evaluated at both the correlated wavefunction and density functional (DFT) levels of theory.
Beekmeyer, Reece, Kerridge, Andrew
core +4 more sources
Real space bond orders are energetic descriptors [PDF]
, 2018 We thank the Spanish MINECO/FEDER, grant CTQ2015-65790-P, and the FICyT, grant GRUPIN14 ...
Francisco Miguélez, Evelio +1 more
core +2 more sources
Real-Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength [PDF]
, 2018 CTQ2015-65790-P; GRUPIN14-049, FICYT, Fundación para el Fomento en Asturias de la Investigación Científica Aplicada y la ...
Costales Castro, María Aurora +3 more
core +2 more sources
Isolation and Reactivity of a Square‐Planar Trisamido Silane
Angewandte Chemie, EarlyView.We report the synthesis and comprehensive characterisation of a square‐planar Si(+IV) hydride supported by an unsymmetric, trianionic and dearomatised N,N,N‐pincer ligand. This system enables element–ligand cooperative reactivity as an alternative to silicon‐centred redox chemistry, illuminating a largely unexplored regime in high‐valent silicon ...
David M. J. Krengel +5 more
wiley +2 more sources
Molecules, 2023 The dynamic and static nature of the XH-∗-π and YX-∗-π (X = F, Cl, Br, and I; Y = X and F) interactions in the distorted π-system of corannulene (π(C20H10)) is elucidated with a QTAIM dual functional analysis (QTAIM-DFA), where asterisks emphasize the ...
Satoko Hayashi +3 more
doaj +1 more source
Decoding real space bonding descriptors in valence bond language [PDF]
, 2018 We thank the Spanish MINECO, grant CTQ2015-65790-P, the FICyT, grant GRUPIN14-049, and the European Union FEDER for ...
Francisco Miguélez, Evelio +1 more
core +2 more sources
QTAIM investigations of decorated graphyne and boron nitride for Li detection [PDF]
Journal of the Serbian Chemical Society, 2017 The interactions between thirteen Li atoms and graphyne (GY) and boron nitride (BN-yne) were investigated by the density functional theory (DFT). The electronic and structural properties of the interactions between the hollow sites of GY and BN-yne with ...
Dehestani Maryam +2 more
doaj +1 more source