Crystallization of the Lewis-Wahnstr\"{o}m ortho-terphenyl model
, 2010 Crystallization is observed during long molecular dynamics simulations of bent trimers, a molecular model proposed by Lewis and Wahnstr\"{o}m for ortho-terphenyl.
Harrowell, Peter +2 more
core +1 more source
Magnetic molecules created by hydrogenation of Polycyclic Aromatic Hydrocarbons
, 2009 Present routes to produce magnetic organic-based materials adopt a common strategy: the use of magnetic species (atoms, polyradicals, etc.) as building blocks.
A. Rajca +7 more
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Molecular transport calculations with Wannier functions
, 2005 We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham scheme of density ...
Agrait +47 more
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Equilibrium structures of anisometric, quadrupolar particles confined to a monolayer
, 2016 We investigate the structural properties of a two-dimensional system of ellipsoidal particles carrying a linear quadrupole moment in their center. These particles represent a simple model for a variety of uncharged, non-polar conjugated organic molecules.
Antlanger, Moritz +4 more
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Organic crystalline polymers: structural properties and way to synthesis under high pressure
, 2018 We consider different structures, which can be obtained by polymerization of aromatic organic molecules under high pressures. These 2D and 3D covalently bonded organic polymers and their functionalization can pave the way to production of energy storage ...
Brazhkin, V. V. +4 more
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Evidence of environmental strains on charge injection in silole based organic light emitting diodes
, 2007 Using d. functional theory (DFT) computations, the authors demonstrated a substantial skeletal relaxation when the structure of 2,5-bis-[4-anthracene-9-yl-phenyl]-1,1-dimethyl-3,4-diphenyl-silole (BAS) is optimized in the gas-phase comparing with the mol.
A. Kahn +10 more
core +2 more sources
, 2008 We recently introduced a method based on density functional theory (DFT) and non-equilibrium Green's function techniques (NEGF) for calculating the addition energies of single molecule nano-junctions in the Coulomb blockade (CB) regime.
Cornil, J., geskin, V., Stadler, R.
core +1 more source
The Motion of the Benzene Molecules in the Host Lattices of M(NH3)2M’(CN)4·2C6H6 Clathrates
Croatica Chemica Acta, 1992 In our previous report1 we discussed host-guest interactions in a series of Hofmann-type clathrates of the general formula: M(NH3)2M’(CN)4-2C6H6, where M is Ni, Fe, Co, Zn, Mn and Cd and M’ is Ni. It was found that the splitting of the band due to CH out-of-plane vibration in benzene, at liquid nitrogen temperature, (at around 985 cm-1), increases as ...
Andreeva, L. +2 more
openaire +1 more source
Diels−Alder Topochemistry via Charge-Transfer Crystals: Novel (Thermal) Single-Crystal-to-Single-Crystal Transformations [PDF]
, 2001 The solid-state [4+2] cycloaddition of anthracene to bis(N-ethylimino)-1,4-dithiin occurs via a unique single-phase topochemical reaction in the intermolecular (1:1) charge-transfer crystal.
Hubig, S. M. +3 more
core +1 more source
Polymers near Metal Surfaces: Selective Adsorption and Global Conformations
, 2002 We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach.
A. Alavi +6 more
core +1 more source