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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
This paper provides an overview of a program synthesis system for a class of quantum chemistry computations, expressible as a set of tensor contractions and arise in electronic structure modeling.
Automatic code generation for many-body electronic structure methods: the tensor contraction engine
An overview of the Tensor Contraction Engine (TCE), a unique effort to address issues of both productivity and performance through automatic code generation that acts like an optimizing compiler.
Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives.
A minimal-effort strategy is outlined that leads to an amplitude-replicated, communication-minimized implementation by parallelizing the time-determining steps for CCSd and CCSD(T) energies, gradients, and second derivatives, and it proves to be an efficient way of reducing the overall computational time for large-scale coupled-cluster calculations.
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
The potential at which the hydrogen peroxide reduction and oxidation reactions are equally likely to occur reflects the intrinsic affinity of the platinum surface for oxygenated species, hereby defined as the "ORR-corrected mixed potential" (c-MP).
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
A scheme for decomposing the DLPNO-CCSD(T) interaction energy between two molecules into physical meaningful contributions, providing a quantification of the most important components of the chemical interaction.
Nanocomposites with structure domains of 0.5 to 3 nm by polymerization of silicon spiro compounds.
Detection technique for micrometeoroids using impact ionization
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
Benchmark calculations of (17)O NMR chemical shifts for a series of 19 molecules with 22 chemical shifts are presented and the effects of the quality of the geometry, electron correlation, basis set, and the inclusion of zero-point vibrational and temperature corrections are discussed in detail.