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Year | Number of Results |
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2016 | 2 |
2017 | 2 |
2018 | 2 |
2024 | 0 |
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Communication: Biological applications of coupled-cluster frozen-density embedding.
J Chem Phys. 2018 Apr 14;148(14):141101. doi: 10.1063/1.5026651.
J Chem Phys. 2018.
PMID: 29655359
Wave-function frozen-density embedding: Approximate analytical nuclear ground-state gradients.
Heuser J, Höfener S.
Heuser J, et al.
J Comput Chem. 2016 May 5;37(12):1092-101. doi: 10.1002/jcc.24301. Epub 2016 Jan 24.
J Comput Chem. 2016.
PMID: 26804310
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Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties.
Schieschke N, Di Remigio R, Frediani L, Heuser J, Höfener S.
Schieschke N, et al. Among authors: heuser j.
J Comput Chem. 2017 Jul 15;38(19):1693-1703. doi: 10.1002/jcc.24813. Epub 2017 May 17.
J Comput Chem. 2017.
PMID: 28514521
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Analytical nuclear excited-state gradients for the Tamm-Dancoff approximation using uncoupled frozen-density embedding.
Heuser J, Höfener S.
Heuser J, et al.
J Comput Chem. 2017 Oct 15;38(27):2316-2325. doi: 10.1002/jcc.24885. Epub 2017 Aug 1.
J Comput Chem. 2017.
PMID: 28766728
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Analytical Nuclear Excited-State Gradients for the Second-Order Approximate Coupled-Cluster Singles and Doubles (CC2) Method Employing Uncoupled Frozen-Density Embedding.
Heuser J, Höfener S.
Heuser J, et al.
J Chem Theory Comput. 2018 Sep 11;14(9):4616-4628. doi: 10.1021/acs.jctc.8b00369. Epub 2018 Aug 22.
J Chem Theory Comput. 2018.
PMID: 30086227
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Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution.
Höfener S, Trumm M, Koke C, Heuser J, Ekström U, Skerencak-Frech A, Schimmelpfennig B, Panak PJ.
Höfener S, et al. Among authors: heuser j.
Phys Chem Chem Phys. 2016 Mar 21;18(11):7728-36. doi: 10.1039/c5cp07540h.
Phys Chem Chem Phys. 2016.
PMID: 26907588
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