Giuliani, A., Walker, I. C., Delwiche, J., Hoffmann, S. V., Vieira, P. L., Masonb, N. J., Heyne, B., Hoebeke, M. and Hubin-Franskinc, M. J. (2003) A Potential Energy Surface Construction Scheme for Accurate Reaction Rate Calculations: General Approach and a Test for the H + CH4→H2 + CH3 Reaction. The Journal of Chemical Physics, 119, 14.
http://dx.doi.org/10.1063/1.1577328

has been cited by the following article:

• TITLE: DFT Study of Poly Furfuryl Alcohol-Rhodamine B Blend

  AUTHORS: Aqeel M. Ali, Ali H. Al-Mowali

  KEYWORDS: Poly Furfuryle Alcohol, Rhodamine B, DFT, Electron Excitations

  JOURNAL NAME: Advances in Chemical Engineering and Science, Vol.4 No.2, April 14, 2014

  ABSTRACT: A theoretical study of poly furfuryle alcohol (PFA), rhodamine B (Rh B) dye and their blends (PFA-Rh B) is carried out by using the density functional theory (DFT). Electronic states and opto-electronic properties are investigated. The electronic states indicate that the oligomers of FA are insulators and Rh B is a wide band gap semiconductor. Their blends have a narrow band gap of about 0.75 eV. The optoelectronic properties are studied using TDDFT, which indicates that the chain length of poly furfuryl alcohol is an effective parameter to control both energies and intensities of absorption in which longer chain causes absorption with high intensity within long wavelength. A single broad baned of electron excitations is more like 8-oligomer-RhB case, which centers at wavelengths about 599 nm and 625 nm. This band of absorption covers the whole visible region of spectrum.