Hansen A - Search Results

1

The first microsolvation step for furans: New experiments and benchmarking strategies.

Gottschalk HC, Poblotzki A, Fatima M, Obenchain DA, Pérez C, Antony J, Auer AA, Baptista L, Benoit DM, Bistoni G, Bohle F, Dahmani R, Firaha D, Grimme S, Hansen A, Harding ME, Hochlaf M, Holzer C, Jansen G, Klopper W, Kopp WA, Krasowska M, Kröger LC, Leonhard K, Mogren Al-Mogren M, Mouhib H, Neese F, Pereira MN, Prakash M, Ulusoy IS, Mata RA, Suhm MA, Schnell M. Gottschalk HC, et al. Among authors: hansen a. J Chem Phys. 2020 Apr 30;152(16):164303. doi: 10.1063/5.0004465. J Chem Phys. 2020. PMID: 32357787

2

Accurate theoretical chemistry with coupled pair models.

Neese F, Hansen A, Wennmohs F, Grimme S. Neese F, et al. Among authors: hansen a. Acc Chem Res. 2009 May 19;42(5):641-8. doi: 10.1021/ar800241t. Acc Chem Res. 2009. PMID: 19296607

3

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method.

Neese F, Wennmohs F, Hansen A. Neese F, et al. Among authors: hansen a. J Chem Phys. 2009 Mar 21;130(11):114108. doi: 10.1063/1.3086717. J Chem Phys. 2009. PMID: 19317532

4

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis.

Neese F, Hansen A, Liakos DG. Neese F, et al. Among authors: hansen a. J Chem Phys. 2009 Aug 14;131(6):064103. doi: 10.1063/1.3173827. J Chem Phys. 2009. PMID: 19691374

5

Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals.

Hansen A, Liakos DG, Neese F. Hansen A, et al. J Chem Phys. 2011 Dec 7;135(21):214102. doi: 10.1063/1.3663855. J Chem Phys. 2011. PMID: 22149774

This work is an extension of the closed-shell LPNO methods developed earlier [F. Neese, F. Wennmohs, and A. Hansen, J. Chem. Phys. 130, 114108 (2009); F. Neese, A. Hansen, and D. ...Finally, hyperfine couplings calculated with the variational LPNO-CEPA …

This work is an extension of the closed-shell LPNO methods developed earlier [F. Neese, F. Wennmohs, and A. Hansen, J. Chem. P …

6

Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems.

Huntington LM, Hansen A, Neese F, Nooijen M. Huntington LM, et al. Among authors: hansen a. J Chem Phys. 2012 Feb 14;136(6):064101. doi: 10.1063/1.3682325. J Chem Phys. 2012. PMID: 22360163

7

Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases.

Ye S, Riplinger C, Hansen A, Krebs C, Bollinger JM Jr, Neese F. Ye S, et al. Among authors: hansen a. Chemistry. 2012 May 21;18(21):6555-67. doi: 10.1002/chem.201102829. Epub 2012 Apr 18. Chemistry. 2012. PMID: 22511515 Free PMC article.

8

Natural triple excitations in local coupled cluster calculations with pair natural orbitals.

Riplinger C, Sandhoefer B, Hansen A, Neese F. Riplinger C, et al. Among authors: hansen a. J Chem Phys. 2013 Oct 7;139(13):134101. doi: 10.1063/1.4821834. J Chem Phys. 2013. PMID: 24116546

9

Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application.

Risthaus T, Hansen A, Grimme S. Risthaus T, et al. Among authors: hansen a. Phys Chem Chem Phys. 2014 Jul 28;16(28):14408-19. doi: 10.1039/c3cp54517b. Phys Chem Chem Phys. 2014. PMID: 24356212

10

The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.

Hansen A, Bannwarth C, Grimme S, Petrović P, Werlé C, Djukic JP. Hansen A, et al. ChemistryOpen. 2014 Oct;3(5):177-89. doi: 10.1002/open.201402017. Epub 2014 Sep 4. ChemistryOpen. 2014. PMID: 25478313 Free PMC article.

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