Analysis of NMR Spectral Analysis and Molecular Electronic Potential Maps on L-Arginine Phosphate Crystals for Non-Linear Optical Applications

L-Arginine Phosphate (LAP) is a possible material for applications involving nonlinear optical properties. Slow evaporation was used to generate single LAP crystals with a very high degree of transparency from an aqueous solution. The solubility of the pure and doped LAP crystals was measured at different temperatures in the double-distilled water. Natural bond orbital (NBO) research investigated the molecule's stability and charge delocalization. The HOMO-LUMO energies describe the charge transfer between molecules. The electrostatic potential of molecules has been investigated. The correlation found between crystalline perfection and SHG potency was mentioned.

Using computational chemistry to design pump-probe schemes for measuring radical cation dynamics

The electronic potential energy surfaces of nitrobenzene cation obtained from time-dependent density functional theory calculations are used to predict the most efficient excitation wavelength for femtosecond time-resolved mass spectrometry measurements....

Photodissociation of water on rutile (110): A wave packet approach based on first principles

The photodissociation of water on rutile (110) is studied from first principles. Using an embedded cluster approach, the motion of one hydrogen atom with a fixed OH group served as a model system. The ground and an electronically excited state are calculated on a CASSCF level of theory, explicitly accounting for the multi-reference character of the wave function during bond breaking. The dynamics is simulated by solving the time-dependent Schrödinger equation for a wave packet moving on the electronic potential energy surface. Photodissociation probabilities of water are calculated for hydrogen, deuterium and tritium, thereby revealing significant isotope effects.

Modification on ITO to Fabricate Low Work Function Electrode in Inverted Organic Photovoltaics

The PCE has a great relationship with the work function of conductors in organic and printed electronics devices. And organic photovoltaics require an electrode with a work function (WF) that is low enough to either facilitate the transport of electrons in and out of various optoelectronic devices or collect electrons from the lowest unoccupied molecular orbital (LUMO) of a given organic semiconductor. In inverted organic photovoltaics, the ITO is normally used as cathode to collect electrons .By using PDDA deposition, the surface work function of ITO can be decreased by 0.3 eV, which is able to improve the electrons transport and the PCE in OPV, as it has been proved that the surface electronic potential of ITO is very sensitive to the presence of self-assembled molecular layers.