van Wüllen C - Search Results

1

Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods.

Armbruster MK, Weigend F, van Wüllen C, Klopper W. Armbruster MK, et al. Among authors: van wullen c. Phys Chem Chem Phys. 2008 Apr 7;10(13):1748-56. doi: 10.1039/b717719d. Epub 2008 Feb 14. Phys Chem Chem Phys. 2008. PMID: 18350180

2

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.

Balasubramani SG, Chen GP, Coriani S, Diedenhofen M, Frank MS, Franzke YJ, Furche F, Grotjahn R, Harding ME, Hättig C, Hellweg A, Helmich-Paris B, Holzer C, Huniar U, Kaupp M, Marefat Khah A, Karbalaei Khani S, Müller T, Mack F, Nguyen BD, Parker SM, Perlt E, Rappoport D, Reiter K, Roy S, Rückert M, Schmitz G, Sierka M, Tapavicza E, Tew DP, van Wüllen C, Voora VK, Weigend F, Wodyński A, Yu JM. Balasubramani SG, et al. Among authors: van wullen c. J Chem Phys. 2020 May 14;152(18):184107. doi: 10.1063/5.0004635. J Chem Phys. 2020. PMID: 32414256 Free PMC article.

3

Closed-shell coupled-cluster theory with spin-orbit coupling.

Wang F, Gauss J, van Wüllen C. Wang F, et al. Among authors: van wullen c. J Chem Phys. 2008 Aug 14;129(6):064113. doi: 10.1063/1.2968136. J Chem Phys. 2008. PMID: 18715057

4

Two-component relativistic density-functional calculations of the dimers of the halogens from bromine through element 117 using effective core potential and all-electron methods.

Mitin AV, van Wüllen C. Mitin AV, et al. Among authors: van wullen c. J Chem Phys. 2006 Feb 14;124(6):64305. doi: 10.1063/1.2165175. J Chem Phys. 2006. PMID: 16483205

5

Why spin contamination is a major problem in the calculation of spin-spin coupling in triplet biradicals.

Jost P, van Wüllen C. Jost P, et al. Among authors: van wullen c. Phys Chem Chem Phys. 2013 Oct 21;15(39):16426-7. doi: 10.1039/c3cp52568f. Epub 2013 Aug 13. Phys Chem Chem Phys. 2013. PMID: 23942730

6

Gradients for two-component quasirelativistic methods. Application to dihalogenides of element 116.

van Wüllen C, Langermann N. van Wüllen C, et al. J Chem Phys. 2007 Mar 21;126(11):114106. doi: 10.1063/1.2711197. J Chem Phys. 2007. PMID: 17381195

7

Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions.

Kessler EM, Schmitt S, van Wüllen C. Kessler EM, et al. Among authors: van wullen c. J Chem Phys. 2013 Nov 14;139(18):184110. doi: 10.1063/1.4828727. J Chem Phys. 2013. PMID: 24320257

8

Magnetostructural correlation in isolated trinuclear iron(iii) oxo acetate complexes.

Lang J, Hewer JM, Meyer J, Schuchmann J, van Wüllen C, Niedner-Schatteburg G. Lang J, et al. Among authors: van wullen c. Phys Chem Chem Phys. 2018 Jun 20;20(24):16673-16685. doi: 10.1039/c7cp07549a. Phys Chem Chem Phys. 2018. PMID: 29877521

9

Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations.

van Wüllen C, Michauk C. van Wüllen C, et al. J Chem Phys. 2005 Nov 22;123(20):204113. doi: 10.1063/1.2133731. J Chem Phys. 2005. PMID: 16351246

10

Zero-field splittings from density functional calculations: analysis and improvement of known methods.

Schmitt S, Jost P, van Wüllen C. Schmitt S, et al. Among authors: van wullen c. J Chem Phys. 2011 May 21;134(19):194113. doi: 10.1063/1.3590362. J Chem Phys. 2011. PMID: 21599050

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