Results 21 to 30 of about 3,659 (130)
Empirical LCAO parameters for $\pi$ molecular orbitals in planar organic molecules
, 2008 We present a parametrization within a simplified LCAO model (a type of Hueckel model) for the description of $\pi$ molecular orbitals in organic molecules containing $\pi$-bonds between carbon, nitrogen, or oxygen atoms with $sp^2$ hybridization, which ...
Hawke, Laurence +2 more
core +3 more sources
, 2014 Most {\em ab initio} calculations on fullerene molecules have been carried out based on the paradigm of the H\"uckel model. This is consistent with the restricted nature of the independent-particle model underlying such calculations, even in single ...
Jiménez-Hoyos, Carlos A. +2 more
core +1 more source
Role of contact bonding on electronic transport in metal-carbon nanotube-metal systems [PDF]
, 2006 We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes attached to Au ...
Deretzis, Ioannis, La Magna, Antonino
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The Hückel total p-electron energy puzzle [PDF]
Journal of the Serbian Chemical Society, 2006 In spite of being based on drastic simplifications, the Hückel molecular orbital (HMO) quantum-mechanical model provides a reasonably good description of the properties of p-electrons in conjugated molecules.
MILJENKO PERIC +2 more
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Electron correlation effects and two-photon absorption in diamond shaped graphene quantum dots
, 2018 In quasi-1D $\pi$-conjugated polymers such as \emph{trans}-polyacetylene and polyenes, electron correlation effects determine the "reversed" excited state ordering in which the lowest two-photon $2A_{g}$ state lies below the lowest one-photon $1B_{u ...
Basak, Tista +2 more
core +1 more source
, 2015 We report a new family of ternary 111 hexagonal LnAuSb (Ln = La-Nd, Sm) compounds that, with a 19 valence electron count, has one extra electron compared to all other known LnAuZ compound.
Cava, Robert J. +7 more
core +1 more source
Aromatic character of planar boron-based clusters revisited by ring current calculations [PDF]
, 2016 The planarity of small boron-based clusters is the result of an interplay between geometry, electron delocalization, covalent bonding and stability. These compounds contain two different bonding patterns involving both sigma and pi delocalized bonds, and
Havenith, Remco +3 more
core +2 more sources
Twisted 1‐ and 2‐Azaperopyrenes: Synthesis, Structure, and Properties
Chemistry – A European Journal, EarlyView.ABSTRACT A synthesis of hitherto unknown 1‐ and 2‐azaperopyrenes, twisted nitrogen‐doped peropyrenes, is reported. The synthesis is based on a Brønsted acid‐mediated benzannulation of alkynes. Key alkyne intermediates are synthesized via two complementary routes, including a Pd/C‐catalyzed, copper‐ and amine‐free Sonogashira‐type coupling of (hetero ...
Ricardo Molenda +4 more
wiley +1 more source
Magnetic Fields Effects on the Electronic Conduction Properties of Molecular Ring Structures
, 2011 While mesoscopic conducting loops are sensitive to external magnetic fields, as seen by observations of the Aharonov-Bohm (AB) effect in such structures, the field needed to observe the AB periodicity in small molecular rings is unrealistically large ...
Hod, Oded, Nitzan, Abraham, Rai, Dhurba
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Constructing NSSD molecular graphs [PDF]
, 2016 A graph is said to be non-singular if it has no eigenvalue equal to zero; otherwise it is singular. Molecular graphs that are non-singular and also have the property that all subgraphs of them obtained by deleting a single vertex are themselves singular,
Farrugia, Alexander +3 more
core +2 more sources