Competing rhombohedral and monoclinic crystal structures inMnPn2Ch4compounds: An ab-initio study

Ab initio calculation of electron–phonon coupling in monoclinic β-Ga2O3 crystal

Ab initio dissipative solitons in an all-photonic crystal resonator

Christoph Etrich,1 Rumen Iliew,1 Kestutis Staliunas,2 Falk Lederer,1 and Oleg A. Egorov1 1Institute of Condensed Matter Theory and Solid State Optics, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, D-07743 Jena, Germany 2Institució Catalana de Recerca i Estudis Avançats (ICREA), Departament de Fı́sica i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Colom 11, E-08222 Terrassa,...

The Electronic and Optical Properties of ‎Pristine, Fluorinated and Chlorinated ‎Pentacene Molecules: An ab-initio Study

   In This research the effect of fluorine and chlorine substituents on the electronic and opticalproperties of pentacene molecule have been investigated based on density functional theory as implemented in SIESTA code. The results show thatthe full replacement of hydrogen atoms with fluorine and chlorine in pentacene molecule, leads to ...

Ab initio study of point defects in the bulk and on surfaces of an SrTiO3 crystal

Ab initio quantum chemistry for protein structures.

Structural properties of over 55 small proteins have been determined using both density-based and wave-function-based electronic structure methods in order to assess the ability of ab initio "force fields" to retain the properties described by experimental structures measured with crystallography or nuclear magnetic resonance. The efficiency of the GPU-based quantum chemistry algorithms impleme...