We have analyzed the excited state dynamics of the heteroleptic [(NCS)2Ru(bpy-(COOH)2)(bpy-(C6H13)2)] Z907 solar cell sensitizer in solution and when adsorbed onto thin TiO2 films, by combining transient visible and infrared (IR) spectroscopies with ab initio Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) calculations. Upon excitation with ultra-short pulses in ethanol and dimet...

The structure of the Au15-thiolate cluster has been elucidated using a DFT approach, and it is demonstrated to comprise a Au4-tetrahedron core protected solely by the combination of two concatenated staple motifs. The longer motif efficiently wraps the core, and threads the shorter one. The structural assignment is supported by comparison to the powder X-ray diffraction pattern and, via time de...

We calculate the optical absorption spectra of low-energy uncapped zinc sulfide nanostructures found by global optimisation (basin-hopping/simulated annealing) using time-dependent density functional theory (TD-DFT) and compare the results with experimental spectra. We predict that for all nanostructures studied the lowest excited state found by TD-DFT corresponds to an exciton with an exciton ...

Ligand-protected Au clusters are non-bleaching fluorescence markers in bio- and medical applications. Here we show that their fluorescence can be an intrinsic property of the Au cluster itself. We find a very intense and sharp fluorescence peak located at λ=739.2 nm (1.68 eV) for Au20 clusters in a Ne matrix held at 6 K. The fluorescence reflects the Highest Occupied Molecular Orbital-Lowest Un...

The solvatochromic, spectral, and geometrical properties of nifenazone (NIF), a pyrazole-nicotinamide drug, were experimentally and computationally investigated in several neat solvents and in hydro-organic binary systems such as water-acetonitrile and water-dioxane systems. The bathochromic spectral shift observed in NIF absorption spectra when reducing the polarity of the solvent was correlat...

An in-depth understanding of the excitation mechanism covalent organic frameworks (COF) materials is very important for preparation and modification two-dimensional materials. This paper investigates photoelectric properties poly(p-phenylenevinylene) (PPV)-based COFs using first principles quantum chemistry. Density functional theory (DFT) time-dependent DFT were employed to analyze state densi...

The availability of X-ray light sources with increased resolution and intensity has provided a foundation for increasingly sophisticated experimental studies exploiting the spectroscopy core electrons to probe fundamental chemical, physical, biological processes. Quantum chemical calculations can play critical role in analysis these measurements. relatively low computational cost density functi...

X-Ray spectroscopy coupled with DFT calculations reveals the pH dependent electronic structure of an amino acid in aqueous environment.

Conventional density functional theory (DFT) fails to describe accurately the London dispersion essential for describing molecular interactions in soft matter (biological systems, polymers, nucleic acids) and molecular crystals. This has led to several methods in which atom-dependent potentials are added into the Kohn-Sham DFT energy. Some of these corrections were fitted to accurate quantum me...

Previous density functional theory (DFT) studies of the 1/3 h1 210i screw dislocation in titanium have shown metastable core structures depending on the initial position of the dislocation line. We investigate this problem by modeling a screw dislocation with two initial positions using both DFT and a modified embedded atom (MEAM) potential for Ti with flexible boundary conditions. Both DFT and...