Publications de Eric Albert Georges Bremond

Optical gap and fundamental gap of oligoynes and carbyne

Jan Cornelius Brauer, Laurent Alexis Clément Vannay, Anne-Clémence Corminboeuf, Holger Frauenrath, Stephen Schrettl, Emmanuel Romaric Contal, Eric Albert Georges Bremond

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 ...

Nature Research2020

The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes

Eric Albert Georges Bremond

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

Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model

Eric Albert Georges Bremond

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

In silico assessment of the HPLC-UV response coefficients

Eric Albert Georges Bremond

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 ...

Elsevier Science Bv2014

Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

Jérôme Florian Gonthier, Anne-Clémence Corminboeuf, Eric Albert Georges Bremond, Antonio Prlj, Hongguang Liu

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 ...

Amer Chemical Soc2014

How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

Anne-Clémence Corminboeuf, Eric Albert Georges Bremond, Nikolay Golubev

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 ...

American Institute of Physics2014