Plasmonic metal nanoparticles offer an interesting alternative to traditional heterogeneous catalytic processes due their ability harness energy from light. While plasmonic photocatalysis is a well-known phenomenon, the exact mechanism of these reactions still debated. Understanding precise workings plasmon-driven crucial for rational design novel structures. Here, we utilize real-time, time-de...

Studing metal complexes of organic molecules has attracted great attention to explore the mechanisms charge transfer through organometallic single molecules. In this work, we investigate optoelectronic properties diphenyl - bipyridine coordination chloride transition complex. By varying in group Co, Cu, Fe, Mg, Ru and Zn atoms, demonstrate ability manipulate optical electronic system. Density f...

We summarize in this article the recent progress made our laboratories development of numerical approaches dedicated to investigating ultrafast physicochemical responses biological matter subjected ionizing radiations. Our modules are integrated into deMon2k software which is a readily available program with highly optimized algorithms for conducting Auxiliary Density Functional Theory (ADFT) c...

Discrete Fourier Transform (DFT) is probably the most popular signal processing tool. Wide DFT use is partly dedicated to fast Fourier Transform (FFT) algorithms (Cooley & Tukey, 1965, Oppenheim et al., 1999, Lyons, 2004). DFT may also be efficiently computed by recursive algorithms in the window sliding by one sample (Jacobsen & Lyons, 2003, Duda, 2010). Unfortunately, DFT has two main drawbac...

Abstract Optical spectroscopy (UV-vis and fluorescence spectroscopy) is sensitive to the chemical environment conformation of fluorophores therefore, serves as an ideal probe for solvent responses. Tyrosine kinase inhibitors (TKI) such AG-1478 epidermal growth factor receptor (EGFR) when containing a quinazolinamine scaffold are fluorophores. It is, however, very important benchmark density fun...

A full kinetic simulation under industrial conditions was conducted based on DFT coverage-dependent modeling.

Large-scale density functional theory calculations (DFT) found various types of binding of an unsaturated hydrocarbon (C2H2 and C2H4) to a ZSM-5 zeolite extraframework copper cation. We employed the DFT calculations based on the B3LYP functional to obtain local minima of an unsaturated hydrocarbon adsorbed on one or two copper cations embedded inside ZSM-5, and then compared their stabilization...

Abstract The article compares the experimental Fourier transform-infrared, Ultraviolet-visible (UV-vis), and proton nuclear magnetic resonance ( 1 H NMR) spectra of voriconazole fluconazole with density functional theory (DFT) calculations using five different functionals. results were compared previously reported data related to its analogue – posaconazole. analysis calculated infrared (IR) us...

We have investigated the suitability of Time-Dependent Density Functional Theory (TD-DFT) to describe vertical low-energy excitations in naked and hydrated titanium dioxide nanoparticles. Specifically, we compared TD-DFT results obtained using different exchange-correlation (XC) potentials with those calculated using Equation-of-Motion Coupled Cluster (EOM-CC) quantum chemistry methods. We demo...