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Determining the location and nature of the electron pairs within a molecule provides an intuitive representation of electronic structures. Yet, most of the available theoretical representations are not suitable for describing excited state phenomena. The D ...
The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term ...
A new in silica approach allowing to compute HPLC-UV response coefficients using Time Dependent-Density Functional Theory (TD-DFT) is here reported. Based on the use of a non linear least squares with bound restricted algorithm, this model exploits theoret ...
A new approach stemming from the adiabatic-connection (AC) formalism is proposed to derive parameter-free double-hybrid (DH) exchange-correlation functionals. It is based on a quadratic form that models the integrand of the coupling parameter, whose compon ...
Amer Inst Physics2014
Transition metal complexes, typically Ru-based complexes, are the most efficient dyes used in dye-sensitized solar cells. The absorption spectra of these molecules generally involve numerous electronic transitions, which are not equivalent for the conversi ...
Royal Soc Chemistry2014
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The optoelectronic properties of various carbon allotropes and nanomaterials have been well established, while the purely sp-hybridized carbyne remains synthetically inaccessible. Its properties have therefore frequently been extrapolated from those of def ...
2020
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We show that substituting quaterthiophene cores with strong H-bond aggregators, such as urea groups, provides an efficient way to adjust the mutual in-plane displacements of the semiconducting units and promote charge transfer. Our 2-D structure-property m ...
