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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 | 948 | 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 | 231 | 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 | 92 | 2015 |
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014) K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... | 65 | |
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 | 55 | 2016 |
The Divide-Expand-Consolidate MP2 scheme goes massively parallel K Kristensen, T Kjærgaard, IM Høyvik, P Ettenhuber, P Jørgensen, ... Molecular Physics, 2013 | 49 | 2013 |
M.; de Merás K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... AS, 0 | 46 | |
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 | 27 | 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 |
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 | 20 | 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 | 20 | 2015 |
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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 | 16 | 2015 |
Simen Reine, Zilvinas Rinkevicius, Torgeir A K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... | 10 | 2014 |
Fermionic adaptive sampling theory for variational quantum eigensolvers M Majland, P Ettenhuber, NT Zinner Physical Review A 108 (5), 052422, 2023 | 3 | 2023 |
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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 | | 2024 |
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 |