نتایج جستجو برای: delocalization

تعداد نتایج: 2887  

Journal: :Physical chemistry chemical physics : PCCP 2016
Sima Baghbanzadeh Ivan Kassal

Photosynthetic complexes improve the transfer of excitation energy from peripheral antennas to reaction centers in several ways. In particular, a downward energy funnel can direct excitons in the right direction, while coherent excitonic delocalization can enhance transfer rates through the cooperative phenomenon of supertransfer. However, isolating the role of purely coherent effects is diffic...

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

Journal: :Physical review letters 2005
J Kierfeld V M Vinokur

We present a theory for the localization of three-dimensional vortex lines or two-dimensional bosons with a short-ranged repulsive interaction which are competing for a single columnar defect or potential well. For two vortices we use a necklace model approach to find a new kind of delocalization transition between two different states with a single bound particle. This exchange-delocalization ...

Journal: :The journal of physical chemistry. A 2005
Eduard Matito Jordi Poater Miquel Solà Miquel Duran Pedro Salvador

In this paper the behavior of three well-known electron-sharing indexes, namely, the AIM delocalization index and the Mayer and fuzzy atom bond orders are studied at the Hartree-Fock level. A large number of five-membered ring molecules, containing several types of bonding, constitute the training set chosen for such purpose. A detailed analysis of the results obtained shows that the three inde...

Journal: :Proceedings of the National Academy of Sciences 1970

Journal: :Physical Chemistry Chemical Physics 2015

2016
Dani Setiawan Elfi Kraka Dieter Cremer

7 ABSTRACT: Vibrational frequencies can be measured and calculated with 8 high precision. Therefore, they are excellent tools for analyzing the electronic 9 structure of a molecule. In this connection, the properties of the local 10 vibrational modes of a molecule are best suited. A new procedure is described, 11 which utilizes local CC stretching force constants to derive an aromaticity 12 ind...

2003
Chérif F. Matta Jesús Hernández-Trujillo

We show that the delocalization indices calculated within the framework of the quantum theory of atoms in molecules provide an excellent basis for the definition of a bond order in polycyclic aromatic hydrocarbons. We show that the two-electron information contained within the delocalization index can be estimated from the electron density at the bond critical point, a mapping that has no a pri...

Journal: :Physical review. E, Statistical, nonlinear, and soft matter physics 2008
Winton G Brown Lea F Santos David J Starling Lorenza Viola

We investigate disordered one- and two-dimensional Heisenberg spin lattices across the transition from integrability to quantum chaos from both statistical many-body and quantum-information perspectives. Special emphasis is devoted to quantitatively exploring the interplay between eigenvector statistics, delocalization, and entanglement in the presence of nontrivial symmetries. The implication ...

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