MULTIMODE calculations of the infrared spectra of H 7 + and D 7 + using ab initio potential energy and dipole moment surfaces Chen QuRita ProsmitiJoel M. Bowman Regular Article 31 October 2013 Article: 1413
Ionization of ammonium dinitramide: decomposition pathways and ionization products Jonatan KleimarkRomain DelanoëTore Brinck Regular Article 31 October 2013 Article: 1412
The two-component quantum theory of atoms in molecules (TC-QTAIM): the unified theory of localization/delocalization of electrons, nuclei, and exotic elementary particles Mohammad GoliShant Shahbazian Regular Article 01 November 2013 Article: 1410
Insights into the hydrolytic chemistry of molybdocene dichloride based on a theoretical mechanistic study Dimas SuárezMohammad ZakarianezhadRamón López Regular Article 27 October 2013 Article: 1409
All electron ab initio calculations on the ScTi molecule: a really hard nut to crack Apostolos KalemosAristides Mavridis Regular Article 05 November 2013 Article: 1408
Multipole moments from the partition–expansion method Rafael LópezGuillermo RamírezJaime Fernández Rico Regular Article 23 October 2013 Article: 1406
Computational investigation of surface reactivity of functionalized silicon surfaces in deposition processes Jia-Ming LinAndrew V. Teplyakov Regular Article 17 October 2013 Article: 1404
Adsorption and surface diffusion of silicon growth species in silicon carbide chemical vapour deposition processes studied by quantum-chemical computations Emil KaleredHenrik PedersenLars Ojamäe Regular Article 16 October 2013 Article: 1403
Modeling continuous changes in substituent electronegativity and chemical hardness using fictitious nuclear potentials Benjamin G. Janesko Regular Article 09 October 2013 Article: 1402
Assessing the performances of some recently proposed density functionals for the description of organometallic structures Éric BrémondMahboubeh Poor KalhorHenry Chermette Regular Article 12 October 2013 Article: 1401
