| Automatic generation of auxiliary basis sets GL Stoychev, AA Auer, F Neese Journal of chemical theory and computation 13 (2), 554-562, 2017 | 571 | 2017 |
| Hydrogen peroxide electrochemistry on platinum: towards understanding the oxygen reduction reaction mechanism I Katsounaros, WB Schneider, JC Meier, U Benedikt, PU Biedermann, ... Physical Chemistry Chemical Physics 14 (20), 7384-7391, 2012 | 410 | 2012 |
| Parallel calculation of CCSD and CCSD (T) analytic first and second derivatives ME Harding, T Metzroth, J Gauss, AA Auer Journal of Chemical Theory and Computation 4 (1), 64-74, 2008 | 307 | 2008 |
| Quantitative prediction of gas-phase C13 nuclear magnetic shielding constants AA Auer, J Gauss, JF Stanton The Journal of chemical physics 118 (23), 10407-10417, 2003 | 301* | 2003 |
| Decomposition of intermolecular interaction energies within the local pair natural orbital coupled cluster framework WB Schneider, G Bistoni, M Sparta, M Saitow, C Riplinger, AA Auer, ... Journal of chemical theory and computation 12 (10), 4778-4792, 2016 | 289 | 2016 |
| Synthesis of high-performance parallel programs for a class of ab initio quantum chemistry models G Baumgartner, A Auer, DE Bernholdt, A Bibireata, V Choppella, ... Proceedings of the IEEE 93 (2), 276-292, 2005 | 260 | 2005 |
| A supported bismuth halide perovskite photocatalyst for selective aliphatic and aromatic C–H bond activation Y Dai, C Poidevin, C Ochoa‐Hernández, AA Auer, H Tüysüz Angewandte Chemie 132 (14), 5837-5845, 2020 | 225 | 2020 |
| Combined coupled-cluster and many-body perturbation theories S Hirata, PD Fan, AA Auer, M Nooijen, P Piecuch The Journal of chemical physics 121 (24), 12197-12207, 2004 | 196 | 2004 |
| Automatic code generation for many-body electronic structure methods: the tensor contraction engine AA Auer, G Baumgartner, DE Bernholdt, A Bibireata, V Choppella, ... Molecular Physics 104 (2), 211-228, 2006 | 178 | 2006 |
| Triple excitation effects in coupled-cluster calculations of indirect spin–spin coupling constants AA Auer, J Gauss The Journal of Chemical Physics 115 (4), 1619-1622, 2001 | 122 | 2001 |
| The impact of spectator species on the interaction of H 2 O 2 with platinum–implications for the oxygen reduction reaction pathways I Katsounaros, WB Schneider, JC Meier, U Benedikt, PU Biedermann, ... Physical Chemistry Chemical Physics 15 (21), 8058-8068, 2013 | 119 | 2013 |
| Nanocomposites with structure domains of 0.5 to 3 nm by polymerization of silicon spiro compounds S Spange, P Kempe, A Seifert, AA Auer, P Ecorchard, H Lang, M Falke, ... Angew. Chem. Int. Ed 48, 8254-8258, 2009 | 119* | 2009 |
| Understanding the role of dispersion in frustrated Lewis pairs and classical Lewis adducts: a domain‐based local pair natural orbital coupled cluster study G Bistoni, AA Auer, F Neese Chemistry–A European Journal 23 (4), 865-873, 2017 | 112 | 2017 |
| CFour JF Stanton, J Gauss, ME Harding, PG Szalay, AA Auer, RJ Bartlett, ... A quantum chemical program package, 8131-8191, 2016 | 111 | 2016 |
| Efficient and accurate prediction of nuclear magnetic resonance shielding tensors with double-hybrid density functional theory GL Stoychev, AA Auer, F Neese Journal of Chemical Theory and Computation 14 (9), 4756-4771, 2018 | 103 | 2018 |
| Self-consistent field calculation of nuclear magnetic resonance chemical shielding constants using gauge-including atomic orbitals and approximate two-electron integrals GL Stoychev, AA Auer, R Izsak, F Neese Journal of Chemical Theory and Computation 14 (2), 619-637, 2018 | 103 | 2018 |
| Dynamically screened local correlation method using enveloping localized orbitals AA Auer, M Nooijen The Journal of chemical physics 125 (2), 2006 | 95 | 2006 |
| Extension of the karplus relationship for NMR spin− spin coupling constants to nonplanar ring systems: pseudorotation of cyclopentane A Wu, D Cremer, AA Auer, J Gauss The Journal of Physical Chemistry A 106 (4), 657-667, 2002 | 95 | 2002 |
| Tensor decomposition in post-Hartree–Fock methods. I. Two-electron integrals and MP2 U Benedikt, AA Auer, M Espig, W Hackbusch The journal of chemical physics 134 (5), 2011 | 93 | 2011 |
| Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties U Benedikt, AA Auer, F Jensen The Journal of chemical physics 129 (6), 2008 | 93 | 2008 |
