Yayıncı "Amer Chemical Soc" için listeleme
Toplam kayıt 6, listelenen: 1-6
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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 ... -
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 ... -
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 ... -
Structure and Raman Spectra in Cryolitic Melts: Simulations with an ab Initio Interaction Potential
(Amer Chemical Soc, 2014)The Raman spectra of cryolitic melts have been calculated from molecular dynamics computer simulations using a polarizable ionic potential obtained by force-fitting to ab initio electronic structure calculations. Simulations ... -
A Theoretical Study On Rh(I) Catalyzed Enantioselective Conjugate Addition Reactions of Fluoroalkylated Olefins
(Amer Chemical Soc, 2014)In this study, quantum mechanical calculations have been performed to elucidate the mechanism and enantioselectivity in rhodium-catalyzed 1,4-conjugate addition reaction of a series of aryl groups to electron-deficient ...
