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The Dalton quantum chemistry program system.
Wiley Interdiscip Rev Comput Mol Sci. 2014 May;4(3):269-284. doi: 10.1002/wcms.1172.
Wiley Interdiscip Rev Comput Mol Sci. 2014.
PMID: 25309629
Free PMC article.
The same number of optimized parameters scheme for determining intermolecular interaction energies.
Kristensen K, Ettenhuber P, Eriksen JJ, Jensen F, Jørgensen P.
Kristensen K, et al. Among authors: ettenhuber p.
J Chem Phys. 2015 Mar 21;142(11):114116. doi: 10.1063/1.4915141.
J Chem Phys. 2015.
PMID: 25796240
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Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model.
Eriksen JJ, Baudin P, Ettenhuber P, Kristensen K, Kjærgaard T, Jørgensen P.
Eriksen JJ, et al. Among authors: ettenhuber p.
J Chem Theory Comput. 2015 Jul 14;11(7):2984-93. doi: 10.1021/acs.jctc.5b00086. Epub 2015 Jun 10.
J Chem Theory Comput. 2015.
PMID: 26575735
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Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide-expand-consolidate RI-MP2 model.
Baudin P, Ettenhuber P, Reine S, Kristensen K, Kjærgaard T.
Baudin P, et al. Among authors: ettenhuber p.
J Chem Phys. 2016 Feb 7;144(5):054102. doi: 10.1063/1.4940732.
J Chem Phys. 2016.
PMID: 26851903
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Discarding Information from Previous Iterations in an Optimal Way To Solve the Coupled Cluster Amplitude Equations.
Ettenhuber P, Jørgensen P.
Ettenhuber P, et al.
J Chem Theory Comput. 2015 Apr 14;11(4):1518-24. doi: 10.1021/ct501114q.
J Chem Theory Comput. 2015.
PMID: 26574363
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Orbital spaces in the divide-expand-consolidate coupled cluster method.
Ettenhuber P, Baudin P, Kjærgaard T, Jørgensen P, Kristensen K.
Ettenhuber P, et al.
J Chem Phys. 2016 Apr 28;144(16):164116. doi: 10.1063/1.4947019.
J Chem Phys. 2016.
PMID: 27131540
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X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor.
Lancaster KM, Roemelt M, Ettenhuber P, Hu Y, Ribbe MW, Neese F, Bergmann U, DeBeer S.
Lancaster KM, et al. Among authors: ettenhuber p.
Science. 2011 Nov 18;334(6058):974-7. doi: 10.1126/science.1206445.
Science. 2011.
PMID: 22096198
Free PMC article.
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Vibrational ADAPT-VQE: Critical points lead to problematic convergence.
Majland M, Ettenhuber P, Zinner NT, Christiansen O.
Majland M, et al. Among authors: ettenhuber p.
J Chem Phys. 2024 Apr 21;160(15):154109. doi: 10.1063/5.0191074.
J Chem Phys. 2024.
PMID: 38634491
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