Bernd Schimmelpfennig

Bernd Schimmelpfennig

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Bernd Schimmelpfennig

Bernd Schimmelpfennig

Publications by authors named "Bernd Schimmelpfennig"

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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.

Phys Chem Chem Phys 2016 Mar;18(11):7728-36

Institut für Nukleare Entsorgung (INE), Karlsruher Institut für Technologie, D-76131 Karlsruhe, Germany. and Ruprecht Karls Universität Heidelberg, Physikalisch-Chemisches Institut, Im Neuenheimer Feld 253, D-69120 Heidelberg, Germany.

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http://dx.doi.org/10.1039/c5cp07540hDOI Listing
March 2016

The Dalton quantum chemistry program system.

Wiley Interdiscip Rev Comput Mol Sci 2014 May;4(3):269-284

Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology Stockholm, Sweden.

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http://dx.doi.org/10.1002/wcms.1172DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4171759PMC
May 2014

Influence of hydrogen bonding on the structure of the (001) corundum-water interface. Density functional theory calculations and Monte Carlo simulations.

Langmuir 2014 Mar 7;30(10):2722-8. Epub 2014 Mar 7.

ENSTA ParisTech, UCP , 828 Bd des Maréchaux, 91762 Palaiseau Cedex, France.

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http://dx.doi.org/10.1021/la500149sDOI Listing
March 2014

Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions.

J Comput Chem 2013 Apr 12;34(9):707-19. Epub 2012 Dec 12.

Université Lille 1 (Sciences et Technologies), Laboratoire PhLAM, CNRS UMR 8523, Bât P5, F-59655 Villeneuve d'Ascq Cedex, France.

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http://dx.doi.org/10.1002/jcc.23184DOI Listing
April 2013

Thorium nanochemistry: the solution structure of the Th(IV)-hydroxo pentamer.

Dalton Trans 2012 Aug;41(36):10941-7

Institut für Nukleare Entsorgung, Karlsruhe Institute of Technology (KIT-INE), Karlsruhe, Germany.

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http://xlink.rsc.org/?DOI=c2dt30243h
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http://dx.doi.org/10.1039/c2dt30243hDOI Listing
August 2012

Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.

J Chem Phys 2012 Jan;136(4):044509

Institut für Nukleare Entsorgung (INE), Karlsruher Institut für Technologie (KIT), Postfach 3640, D-76021 Karlsruhe, Germany.

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http://dx.doi.org/10.1063/1.3678294DOI Listing
January 2012

Complexation of Cm(III) with fluoride in aqueous solution in the temperature range from 20 to 90 °C. A joint TRLFS and quantum chemical study.

J Phys Chem B 2010 Dec 5;114(47):15626-34. Epub 2010 Nov 5.

KIT - Campus Nord, Institut für Nukleare Entsorgung, D-76344 Eggenstein-Leopoldshafen, Germany.

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http://dx.doi.org/10.1021/jp107794uDOI Listing
December 2010

Quantum chemical and molecular dynamics study of the coordination of Th(IV) in aqueous solvent.

J Phys Chem B 2010 Dec 11;114(48):15913-24. Epub 2010 Nov 11.

Université Lille 1 (Sciences et Technologies), Laboratoire PhLAM, CNRS UMR 8523, CERLA, CNRS FR 2416, Bât P5, F-59655 Villeneuve d'Ascq Cedex, France.

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http://dx.doi.org/10.1021/jp108061sDOI Listing
December 2010

Characterization of redox sensitive plutonium(III) complexed with alkylated 2,6-ditriazinylpyridine (BTP) in organic solution.

Dalton Trans 2010 Jun;39(21):5117-22

Karlsruher Institut für Technologie (KIT), Institut für Nukleare Entsorgung, P.O. Box 3640, 76021, Karlsruhe, Germany.

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http://dx.doi.org/10.1039/b927016gDOI Listing
June 2010

Theoretical investigation of the water/corundum (0001) interface.

J Chem Phys 2009 Feb;130(6):064702

Institut für Nukleare Entsorgung, Forschungszentrum Karlsruhe, Postfach 3640, 76021 Karlsruhe, Germany.

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http://dx.doi.org/10.1063/1.3052074DOI Listing
February 2009

Hydration of mineral surfaces probed at the molecular level.

Langmuir 2008 Dec;24(23):13434-9

Institute for Nuclear Waste Disposal, Research Centre Karlsruhe, Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen, Germany.

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http://dx.doi.org/10.1021/la801677yDOI Listing
December 2008

Characterization and comparison of Cm(III) and Eu(III) complexed with 2,6-di(5,6-dipropyl-1,2,4-triazin-3-yl)pyridine using EXAFS, TRFLS, and quantum-chemical methods.

Inorg Chem 2005 Nov;44(23):8418-25

Forschungszentrum Karlsruhe GmbH, Institut für Nukleare Entsorgung, P.O. Box 3640, 76021 Karlsruhe, Germany.

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http://dx.doi.org/10.1021/ic0511726DOI Listing
November 2005

Electron transfer in neptunyl(VI)-neptunyl(V) complexes in solution.

J Phys Chem A 2005 Jun;109(22):4950-6

Theoretical Chemistry, The Royal Institute of Technology, AlbaNova University Center, S-10691 Stockholm, Sweden.

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http://dx.doi.org/10.1021/jp0444971DOI Listing
June 2005

Spin-orbit effects in electron transfer in neptunyl(VI)-neptunyl(V) complexes in solution.

J Phys Chem A 2005 Jun;109(22):4957-60

Institute of Physics, Stockholm University, The AlbaNova University Center, S-10691 Stockholm, Sweden.

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http://dx.doi.org/10.1021/jp051056oDOI Listing
June 2005

Electron transfer in uranyl(VI)-uranyl(V) complexes in solution.

J Am Chem Soc 2004 Aug;126(31):9801-8

Department of Chemistry, Organic and Inorganic Chemistry, The Royal Institute of Technology, S-10044 Stockholm, Sweden.

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http://dx.doi.org/10.1021/ja049205oDOI Listing
August 2004

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators.

J Comput Chem 2002 Jun;23(8):794-803

Institut für Anorganische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany.

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http://dx.doi.org/10.1002/jcc.10049DOI Listing
June 2002

Relativistic spin-orbit coupling effects on secondary isotope shifts of (13)C nuclear shielding in CX(2) (X = O, S, Se, Te).

J Am Chem Soc 2002 Mar;124(11):2762-71

NMR Research Group, Department of Physical Sciences, P.O. Box 3000, FIN-90014 University of Oulu, Finland.

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http://dx.doi.org/10.1021/ja016537+DOI Listing
March 2002