نتایج جستجو برای: hückel model
تعداد نتایج: 2104715 فیلتر نتایج به سال:
This paper describes different molecular junctions with different alligator clips connected to gold electrodes at nanometre-scale. Our objective was to determine the charge transport characteristics of these junctions and determine the optimum alligator clip pair. We scrutinised anthracenedithiol (ADT), anthracenediamine (ADA) and anthracenethiolamine (ATA) and computed their conductance parame...
This potential has a short range repulsive part due to the electrostatics and a long-range attractive part due to the dipolar interaction as described in [? ]. It is expressed in units of kBT . We provide below the values of the experimental parameters entering in this potential corresponding to the τ = 2s experiment described in the main text. The electrostatic part of the potential is obtaine...
The π-electron ring-currents and bond-currents associated with the isomeric structures corazulene (1) and cornaphthalene (2) are calculated by means of the rudimentary topological Hückel–London–Pople–McWeeny (HLPM) method (which is entirely equivalent to the recently named ‘graph-theoretical CD–HL’ approach).These currents are compared with analogous quantities computed by Lillington et al. by ...
The name Ising has come to stand not only for a specific model, but for an entire universality class arguably the most important such class in the theory of critical phenomena. I review several examples, both in and out of equilibrium, in which Ising universality appears or is pertinent. The “Ornstein-Zernike” connection concerns a thermodynamically self-consistent closure of the eponymous rela...
Suspensions of hard colloidal particles frequently serve as model systems in studies on fundamental aspects of phase transitions. But often colloidal particles that are considered as "hard" are in fact weakly charged. If the colloids are spherical, weak charging has only a weak effect on the structural properties of the suspension, which can be easily corrected for. However, this does not hold ...
Three major approaches have been developed to predict outcomes for concerted reactions controlled by orbital symmetry analysis using (i) correlation diagrams1, (ii) frontier orbital interactions in transition states2 and (iii) incipient aromatic/ antiaromatic character in transition states3-5. The latter approach (Zimmerman-Dewar or Hückel-Möbius) is particularly simple to teach to undergraduat...
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