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Peripheral and Structural Effects on the Band Gap of Acceptor-Donor Type Conducting Polymers Containing Pendant Bisfulleroid Groups
(Amer Chemical Soc, 2011)
In this computational study, the band gap energy of an acceptor donor type conducting polymer consisting of terthiophene repeating units with a fused bisfulleroid group was estimated by extrapolating excitation energies ...
Computational Insight into the Explosive Detection Mechanisms in Silafluorene- and Silole-Containing Photoluminescent Polymers
(Amer Chemical Soc, 2014)
Poly(silafluorene-phenylenedivinylene)s and poly((tetraphenyl)-silole-phenylenedivinylene)s are promising materials for use in explosives detection. Monomers and dimers of silafluorene- and silole-containing polymers for ...
Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers: A Time-Dependent Density Functional Theory Study
(Amer Chemical Soc, 2014)
Poly(silafluorene-phenylenedivinylene)s and poly((tetraphenyl)-silole- phenylenedivinylene)s are promising materials to be used as chemical sensors for explosives detection. The optoelectronic properties of these polymers ...
Static and dynamic structure of monomers, dimers and trimers of HgCl2 from density-functional calculations
(Springer, 2012)
We report relativistic density-functional calculations for the equilibrium structures and the vibrational frequencies of the (HgCl2)(n) molecules with n = 1 to 3, as part of a broad exploration of the potential energy ...
Chemical Reactivity Perspective into the Group 2B Metals Halides
(Amer Chemical Soc, 2016)
Chemical reactivity descriptors within the conceptual density functional theory can be used to understand the nature of the interactions between two monomers of the Group 2B metal halides. This information might be valuable ...
Structure of trimers of group-2B metal dihalides from relativistic density-functional calculations
(Taylor & Francis Ltd, 2015)
We report density-functional calculations, carried out in a quantum-chemical approach using localised-Gaussians expansions of the Kohn-Sham orbitals, for metal dihalides trimers (MX2)(3), where X=Cl, Br, or I and M=Zn, Cd, ...
The origins of tetrahedral coordination in molten and glassy ZnCl2 and other group-2B metal dihalides
(Elsevier, 2014)
We report the results of first-principles calculations carried out within a relativistic density-functional method, on the molecular trimers of the MX2 compounds (with M = Zn or Cd and X = Cl, Br, or I), showing how a ...
Dissolution of alumina in cryolite melts: a conceptual DFT study
(Tübitak, 2022)
Interactions between alumina and cryolite clusters were investigated using chemical reactivity descriptors based on conceptual DFT such as global hardness, η, global softness, S, fukui functions, f, and local softness, s. ...
Repetitive Rolling of Triptycene-Based Molecules on Cu Surfaces
(American Chemical Society, 2024)
The metal surface-supported rotation of artificial molecular structures is technologically important for developing molecular-level devices. The key factors leading to the practical applications of these molecular machines ...
