Share This Author
Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models
- Gerald Baumgartner, A. Auer, A. Sibiryakov
- Computer Science, ChemistryProceedings of the IEEE
- 27 June 2005
TLDR
Automatic code generation for many-body electronic structure methods: the tensor contraction engine
- A. Auer, Gerald Baumgartner, A. Sibiryakov
- Computer Science
- 20 January 2006
TLDR
Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives.
- M. Harding, T. Metzroth, J. Gauss, A. Auer
- ChemistryJournal of chemical theory and computation
- 2008
TLDR
Hydrogen peroxide electrochemistry on platinum: towards understanding the oxygen reduction reaction mechanism.
- I. Katsounaros, W. Schneider, K. Mayrhofer
- Chemistry, Materials SciencePhysical chemistry chemical physics : PCCP
- 2 May 2012
TLDR
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework.
- W. Schneider, G. Bistoni, F. Neese
- Chemistry, PhysicsJournal of chemical theory and computation
- 9 September 2016
TLDR
Synthesis and mesomorphic properties of new V-shaped shape-persistent nematogens containing a thiazole or a thiadiazole bending unit
- M. Lehmann, J. Seltmann, A. Auer, E. Prochnow, Udo Benedikt
- Materials Science, Chemistry
- 24 March 2009
Two series of new V-shaped molecules, containing a central thiazole or thiadiazole bending unit have been synthesised. The design is based on shape-persistent phenylene ethynylene scaffolds that were…
Nitro-substituted stilbeneboronate pinacol esters and their fluoro-adducts. Fluoride ion induced polarity enhancement of arylboronate esters.
A series of stilbeneboronate pinacol cyclic esters, containing none to three nitro groups, have been synthesized by various olefination reactions and characterized by X-ray single-crystal structure…
Quantitative prediction of gas-phase 17O nuclear magnetic shielding constants.
- A. Auer
- ChemistryThe Journal of chemical physics
- 2009
TLDR
...
...