Quantum hardware calculations of the activation and dissociation of nitrogen on iron clusters and surfaces.

Catalytic processes are the cornerstone of chemical industry, and catalytic conversion of nitrogen to ammonia remains one of the largest industrial processes implemented. Rational design of catalysts and catalytic reactions largely depends on approximate computational chemistry methods, such as density functional theory, which, however, suffer from limited accuracy, especially for strongly-correlated materials. Rigorous methods which account for static and dynamic electron correlation, while arbitrarily accurate for small systems, are generally too expensive to be applied to modelling of catalytic cycles, due to prohibitive time and space computational complexity with respect to the size of the active space.

Diels-Alder Cycloaddition to the Bay Region of Perylene and Its Derivatives as an Attractive Strategy for PAH Core Expansion: Theoretical and Practical Aspects.

PAHs (polycyclic aromatics hydrocarbons), the compound group that contains perylene and its derivatives, including functionalized ones, have attracted a great deal of interest in many fields of science and modern technology. This review presents all of the research devoted to modifications of PAHs that are realized via the Diels-Alder (DA) cycloaddition of various dienophiles to the bay regions of PAHs, leading to the π-extension of the starting molecule. This type of annulative π-extension (APEX) strategy has emerged as a powerful and efficient synthetic method for the construction of polycyclic aromatic hydrocarbons and their functionalized derivatives, nanographenes, and π-extended fused heteroarenes.

Gap variability upon packing in organic photovoltaics.

The variation of the HOMO-LUMO band gap is explored for varying packing arrangements of the 4mod BT-4TIC donor-acceptor molecule pair, by means of a high-throughput ab-initio random structure search of packing possibilities. 350 arrangements of the dimer have been relaxed from initial random dispositions, using non-local density-functional theory. We find that the electronic band gap varies within 0.

Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates.

In this work, the crystal properties, HOMO and LUMO energies, band gaps, density of states, as well as the optical absorption spectra of fullerene C and its derivative phenyl-C-butyric-acid-methyl-ester (PCBM) co-crystallised with various solvents such as benzene, biphenyl, cyclohexane, and chlorobenzene were investigated computationally using linear-scaling density functional theory with plane waves as implemented in the ONETEP program. Such solvates are useful materials as electron acceptors for organic photovoltaic (OPV) devices. We found that the fullerene parts contained in the solvates are unstable without solvents, and the interactions between fullerene and solvent molecules in C and PCBM solvates make a significant contribution to the cohesive energies of solvates, indicating that solvent molecules are essential to keep C and PCBM solvates stable.

Solar Trees: First Large-Scale Demonstration of Fully Solution Coated, Semitransparent, Flexible Organic Photovoltaic Modules.

with a unique design and semitransparent blue appearance is presented. These modules are implemented in a solar tree installation at the German pavilion in the EXPO2015 in Milan/IT. The modules show power conversion efficiencies of 4.

Synthesis, materials characterization and opto(electrical) properties of unsymmetrical azomethines with benzothiazole core.

Optical (UV-vis and photoluminescence) properties of two soluble organic molecules based on azomethines with benzothiazole core (BTA1 and BTA2) were reported. The structures of both compounds are characterized by means FTIR, (1)H NMR, and (13)C NMR spectroscopy and elemental analysis; the results show an agreement with the proposed structure. The investigated compounds emitted blue light.