| The D alton quantum chemistry program system K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014 | 1497 | 2014 |
| X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor KM Lancaster, M Roemelt, P Ettenhuber, Y Hu, MW Ribbe, F Neese, ... Science 334 (6058), 974-977, 2011 | 996 | 2011 |
| Место установки программы:/opt/lib/dalton/Книги и статьи:• Aidas K., Angeli C., Bak KL The Dalton quantum chemistry program system.//Wires computational molecular science, 2014 … K Aidas science 4 (3), 269-284, 2014 | 245 | 2014 |
| Linear-scaling coupled cluster with perturbative triple excitations: The divide–expand–consolidate CCSD (T) model JJ Eriksen, P Baudin, P Ettenhuber, K Kristensen, T Kjærgaard, ... Journal of Chemical Theory and Computation 11 (7), 2984-2993, 2015 | 99 | 2015 |
| Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model P Baudin, P Ettenhuber, S Reine, K Kristensen, T Kjærgaard The Journal of chemical physics 144 (5), 2016 | 59 | 2016 |
| The Divide-Expand-Consolidate MP2 scheme goes massively parallel K Kristensen, T Kjærgaard, IM Høyvik, P Ettenhuber, P Jørgensen, ... Molecular Physics, 2013 | 52 | 2013 |
| Orbital spaces in the divide-expand-consolidate coupled cluster method P Ettenhuber, P Baudin, T Kjærgaard, P Jørgensen, K Kristensen The Journal of Chemical Physics 144 (16), 2016 | 28 | 2016 |
| A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD) P Baudin, D Bykov, D Liakh, P Ettenhuber, K Kristensen Molecular Physics 115 (17-18), 2135-2144, 2017 | 24 | 2017 |
| Discarding information from previous iterations in an optimal way to solve the coupled cluster amplitude equations P Ettenhuber, P Jørgensen Journal of Chemical Theory and Computation 11 (4), 1518-1524, 2015 | 23 | 2015 |
| Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires T Kjærgaard, P Baudin, D Bykov, JJ Eriksen, P Ettenhuber, K Kristensen, ... Computer Physics Communications 212, 152-160, 2017 | 22 | 2017 |
| The same number of optimized parameters scheme for determining intermolecular interaction energies K Kristensen, P Ettenhuber, JJ Eriksen, F Jensen, P Jørgensen The Journal of chemical physics 142 (11), 2015 | 17 | 2015 |
| Simen Reine, Zilvinas Rinkevicius, Torgeir A K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... | 12 | 2014 |
| Fermionic adaptive sampling theory for variational quantum eigensolvers M Majland, P Ettenhuber, NT Zinner Physical Review A 108 (5), 052422, 2023 | 7 | 2023 |
| Calculating the energy profile of an enzymatic reaction on a quantum computer P Ettenhuber, MB Hansen, I Shaik, SE Rasmussen, PP Poier, NK Madsen, ... arXiv preprint arXiv:2408.11091, 2024 | 3 | 2024 |
| Vibrational ADAPT-VQE: Critical points lead to problematic convergence M Majland, P Ettenhuber, NT Zinner, O Christiansen The Journal of Chemical Physics 160 (15), 2024 | 3 | 2024 |
| Science2011, 334, 974; b) T KM Lancaster, M Roemelt, P Ettenhuber, Y Hu, MW Ribbe, F Neese, ... Spatzal, M. Aksoyoglu, L. Zhang, SLA Andrade, E. Schleicher, S. Weber, DC …, 2011 | 3 | 2011 |
| Size Matters: Enabling large-scale coupled cluster calculations P Ettenhuber | | 2015 |
| The Dalton Quantum Chemistry Program System H Agren, M Ziolkowski, DJ Wilson, MA Watson, O Vahtras, L Thogersen, ... | | 2014 |
| Chemical energy conversion in biology: Recent theoretical results on the active sites of nitrogenase and photosystem II F Neese, D Pantazis, W Ames, V Krewald, M Romelt, P Ettenhuber, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 242, 2011 | | 2011 |
| DALTON2015–lsDalton Program Manual V Bakken, R Bast, P Baudin, S Coriani, R Di Remigio, P Ettenhuber, ... | | |
Kasper KristensenPost Doc, Aarhus University確認したメール アドレス: chem.au.dk
