Sentences with phrase «molecular electronic state»

Adopting the scheme of chemical disorder, which has been proved to successfully capture the variety of eumelanin protomolecules, we show that (1) the formation process of eumelanin protomolecules from the constituting monomers is generally hindered in a solvent environment with respect to vacuum and (2) key factors in improving the adhesion properties and band lineup of the molecules on an inorganic interface are the molecular electronic state and the planarity of their structures.

Not exact matches

The controlling role of the molecular electronic structure was then identified by demonstrating that the parent insulating state involves Jahn - Teller distortion * 3 of the molecular anions that produces the magnetism from which the superconductivity emerges (Nature Communications 3, 912, 2012).

The Jahn - Teller theorem states that for any degenerate electronic state associated with a molecular electronic configuration, there will be some electron - vibrational interaction which lifts the electronic degeneracy and leads to a molecular distortion.

11:30 Maximilian Menger: Excited state gradients in polarizable QM / MM models: an induced dipole formulation 11:50 Alireza Marefat Khah: Molecular gradients of polarizable Embedded RI - CC2 12:10 Daniele Loco: A QM / MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations

### Contributors to the Scientific Reports paper, «Deconvoluting the Photonic and Electronic Response of 2 - D Materials: The Case of MoS2,» are Zhang, Brian Bersch, Ganesh Bhimanapati, Baoming Wang, Ke Wang, Michael Labella, Teague Williams, Amanul Haque and Joshua Robinson, all of Penn State; Nicholas Borys, Edward Barnard and P. James Schuck, the Molecular Foundry, Lawrence Berkeley National Laboratory; and Ke Xu and Susan Fullerton - Shirey, University of Pittsburgh.

The next step is to understand how long these intense fields last in aqueous electrolytes, determine what types of molecular configurations are needed to create these long - lasting fields, and quantify the distribution of energy gaps between the various excited electronic states.

By combining first - principles molecular dynamics simulations with state - of - the - art electronic structure methods, the team could predict the excitation energies of the solvents and solutes, such as the ionization potentials of the solvated ions.