Category archives: DIPC Computational and Theoretical Chemistry

Largest unsubstituted starphene to date

Largest unsubstituted starphene to date

DIPC Advanced materialsDIPC Computational and Theoretical Chemistry

By DIPC

Acenes are the class of organic compounds made up of linearly fused benzene rings. The best known of acenes is the compound with three rings, anthracene. The larger representatives, like pentacene (the one with five rings) have potential interest in optoelectronic applications and are actively researched in chemistry and electrical engineering. Starphenes are 2D polyaromatic […]

Tuning the excited-state Hückel‐Baird hybrid aromaticity

Tuning the excited-state Hückel‐Baird hybrid aromaticity

ChemistryDIPC Computational and Theoretical Chemistry

By DIPC

Molecules when excited from their ground state (S0) to their lowest electronically excited states often change their electronic structure considerably, which impacts on a range of important molecular properties. For example, the reactivity of a molecule in its excited state often differs markedly from that in its S0 state. Also, the charge distribution within a […]

Donostia Natural Orbital Functional (DoNOF), an open-source program for quantum chemistry

Donostia Natural Orbital Functional (DoNOF), an open-source program for quantum chemistry

DIPC Computational and Theoretical Chemistry

By DIPC

Today, computational chemistry helps the experimental chemist understand experimental data, explore reaction mechanisms or predict completely new molecules. There is no doubt that understanding at the molecular level will ultimately lead to an ab initio process design. Thus, the solution of the quantum mechanical many-electron problem is one of the central problems of physics and […]

Remarkable enantiospecific response in Cross-Polarization Solid-State NMR experiments

Remarkable enantiospecific response in Cross-Polarization Solid-State NMR experiments

DIPC Computational and Theoretical Chemistry

By DIPC

If a nucleus has a non-zero spin, it behaves as a small magnet. Therefore, in an external magnetic field, the nuclear magnetic moment vector precesses about the field direction but only certain orientations are allowed by quantum rules. Thus, for hydrogen (spin 1/2) there are two possible states in the presence of a field, each […]