Impact of thickness of spin-coated P3HT thin films,over their optical and electronic properties

Journal of Solid State Electrochemistry - A study of poly(3-hexylthiophene) (P3HT) thin films by spin-coating process, deposited on conducting glass substrates of fluorine-doped tin oxide (FTO), is...     

Reagents for electrophilic amination: a quantum Monte Carlo study

Electrophilic amination is an appealing synthetic strategy to construct carbon-nitrogen bonds. The authors explore the use of the quantum Monte Carlo method and a proposed variant of the electron pair localization function--the electron pair localization function density--as a measure of the nucleophilicity of nitrogen lone pairs as a possible screening procedure for electrophilic reagents.     

Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units

The modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is reported. A 4.3x speedup of the resolution-of-the-identity second-order M?ller-Plesset perturbation theory (RI-MP2) execution time is observed in single point energy calculations of linear alkanes. The code modification is accomplished using the compute unified basic linear algebra subprograms (CUBLAS) library for an NVIDIA Quadro FX 5600 graphics card. Furthermore, speedups of other matrix algebra based electronic structure calculations are anticipated as a result of using a similar approach.