Does molecular electronics compute?
... Research Center and New York University, respectively, suggested that a single molecule could function as a rectifier 6. In the first Commentary in this issue, Mark Ratner, who is now at Northwestern University, reflects on the various phases the field has gone through since that time and where it s ...
... Research Center and New York University, respectively, suggested that a single molecule could function as a rectifier 6. In the first Commentary in this issue, Mark Ratner, who is now at Northwestern University, reflects on the various phases the field has gone through since that time and where it s ...
Electronic structure and reactivity analysis of some TTF
... Global reactivity descriptors The understanding of chemical reactivity and site selectivity of the molecular systems has been effectively handled by the conceptual density functional theory (DFT) [27]. Chemical potential, global hardness, global softness, electronegativity and electrophilicity are g ...
... Global reactivity descriptors The understanding of chemical reactivity and site selectivity of the molecular systems has been effectively handled by the conceptual density functional theory (DFT) [27]. Chemical potential, global hardness, global softness, electronegativity and electrophilicity are g ...
View - University of Southampton
... Calculations are performed in the gas and liquid phases for the single uranyl/plutonyl molecule as well as with the first solvation shell of water molecules. For the liquid-phase calculations a dielectric constant of ) 78.5 was taken. We perform restricted Kohn-Sham DFT calculations at the BLYP le ...
... Calculations are performed in the gas and liquid phases for the single uranyl/plutonyl molecule as well as with the first solvation shell of water molecules. For the liquid-phase calculations a dielectric constant of ) 78.5 was taken. We perform restricted Kohn-Sham DFT calculations at the BLYP le ...
PDF
... of the number of energy levels N , is always close to one (see figure 2). In particular, for N = 2, the system achieves the quantum speed limit, i.e. T⊥ = T0 (E, E). It is interesting to note that in this case the state |ent (t) lives in a bidimensional Hilbert space: it was pointed out in [10, 1 ...
... of the number of energy levels N , is always close to one (see figure 2). In particular, for N = 2, the system achieves the quantum speed limit, i.e. T⊥ = T0 (E, E). It is interesting to note that in this case the state |ent (t) lives in a bidimensional Hilbert space: it was pointed out in [10, 1 ...
Energy transfer from organic surface adsorbate
... regions. These interactions can cause both (i) alteration of the tautomeric form of surface adsorbed organic molecules due to change in effective charge on N and CyO and (ii) transfer the excited state energy from the molecular orbital of PVP to ZnS nanocrystals. We believe that the excitation peaks ...
... regions. These interactions can cause both (i) alteration of the tautomeric form of surface adsorbed organic molecules due to change in effective charge on N and CyO and (ii) transfer the excited state energy from the molecular orbital of PVP to ZnS nanocrystals. We believe that the excitation peaks ...
Study of excited states of fluorinated copper phthalocyanine by inner
... lowest peak in the fluorine K-edge NEXAFS of FCuPc can be assigned to the transition to (C–F)∗ . This assignment is consistent with the result of polarization dependence of fluorine K-edge NEXAFS as discussed above. We also observe a maximum in the F+ ion yield at hν = 691.2 eV, which is higher by ...
... lowest peak in the fluorine K-edge NEXAFS of FCuPc can be assigned to the transition to (C–F)∗ . This assignment is consistent with the result of polarization dependence of fluorine K-edge NEXAFS as discussed above. We also observe a maximum in the F+ ion yield at hν = 691.2 eV, which is higher by ...
Quantum Physics
... Show an understanding that the photoelectric effect provides evidence for a particulate nature of electromagnetic radiation while phenomena such as interference and diffraction provide evidence for a wave nature It is well-known that only waves are able to exhibit phenomena such as interference and ...
... Show an understanding that the photoelectric effect provides evidence for a particulate nature of electromagnetic radiation while phenomena such as interference and diffraction provide evidence for a wave nature It is well-known that only waves are able to exhibit phenomena such as interference and ...
On the determination of the vapor–liquid envelope for polarizable
... which are calculated during a MC step is proportional to 2(N − 1), however, the proportionality constant is about 10, if we consider three charged sites on a molecule plus a single Lennard–Jones site. Therefore, for the typical simulation system size (200–500 molecules), the full iterative procedure ...
... which are calculated during a MC step is proportional to 2(N − 1), however, the proportionality constant is about 10, if we consider three charged sites on a molecule plus a single Lennard–Jones site. Therefore, for the typical simulation system size (200–500 molecules), the full iterative procedure ...
Franck–Condon principle
The Franck–Condon principle is a rule in spectroscopy and quantum chemistry that explains the intensity of vibronic transitions. Vibronic transitions are the simultaneous changes in electronic and vibrational energy levels of a molecule due to the absorption or emission of a photon of the appropriate energy. The principle states that during an electronic transition, a change from one vibrational energy level to another will be more likely to happen if the two vibrational wave functions overlap more significantly.