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There are 11172 results for: content related to: The ORCA program system

  1. Sum-over-states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study

    Magnetic Resonance in Chemistry

    Volume 42, Issue S1, October 2004, Pages: S187–S198, Frank Neese

    Version of Record online : 26 AUG 2004, DOI: 10.1002/mrc.1456

  2. First Principles Approach to Spin-Hamiltonian Parameters

    Multifrequency Electron Paramagnetic Resonance: Theory and Applications

    Sushil K. Misra, Pages: 295–326, 2011

    Published Online : 21 APR 2011, DOI: 10.1002/9783527633531.ch6

  3. Magnetic Anisotropy of Mononuclear NiII Complexes: On the Importance of Structural Diversity and the Structural Distortions

    Chemistry - A European Journal

    Volume 20, Issue 33, August 11, 2014, Pages: 10305–10313, Saurabh Kumar Singh, Tulika Gupta, Prashi Badkur and Prof. Dr. Gopalan Rajaraman

    Version of Record online : 17 JUL 2014, DOI: 10.1002/chem.201402694

  4. New Insights into the Nature of Observable Reaction Intermediates in Cytochrome P450 NO Reductase by Using a Combination of Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculations

    Chemistry - A European Journal

    Volume 20, Issue 6, February 3, 2014, Pages: 1602–1614, Dr. Christoph Riplinger, Dr. Eckhard Bill, Prof. Dr. Andreas Daiber, Prof. Dr. Volker Ullrich, Prof. Dr. Hirofumi Shoun and Prof. Dr. Frank Neese

    Version of Record online : 22 JAN 2014, DOI: 10.1002/chem.201302443

  5. All-electron basis sets for heavy elements

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 4, July/August 2014, Pages: 363–374, Dimitrios A. Pantazis and Frank Neese

    Version of Record online : 8 OCT 2013, DOI: 10.1002/wcms.1177

  6. Class III Delocalization and Exciton Coupling in a Bimetallic Bis-ligand Radical Complex

    Chemistry - A European Journal

    Volume 19, Issue 29, July 15, 2013, Pages: 9606–9618, Tim J. Dunn, Linus Chiang, Caterina F. Ramogida, Khatera Hazin, Michael I. Webb, Michael J. Katz and Prof. Tim Storr

    Version of Record online : 7 JUN 2013, DOI: 10.1002/chem.201300798

  7. Theoretical Characterisation of Phosphinyl Radicals and Their Magnetic Properties: g Matrix


    Volume 16, Issue 9, June 22, 2015, Pages: 1912–1925, Dr. Maciej Witwicki

    Version of Record online : 14 APR 2015, DOI: 10.1002/cphc.201500121

  8. Electronic Structures of the Electron Transfer Series [M(bpy)3]n, [M(tpy)2]n, and [Fe(tbpy)3]n (M = Fe, Ru; n = 3+, 2+, 1+, 0, 1–): A Mössbauer Spectroscopic and DFT Study

    European Journal of Inorganic Chemistry

    Volume 2012, Issue 29, October 2012, Pages: 4605–4621, Jason England, Christopher C. Scarborough, Thomas Weyhermüller, Stephen Sproules and Karl Wieghardt

    Version of Record online : 6 JUN 2012, DOI: 10.1002/ejic.201200232

  9. Definition of Magneto-Structural Correlations for the MnII Ion

    Chemistry - A European Journal

    Volume 14, Issue 21, July 18, 2008, Pages: 6498–6509, Carole Duboc, Marie-Noëlle Collomb, Jacques Pécaut, Alain Deronzier and Frank Neese

    Version of Record online : 9 JUN 2008, DOI: 10.1002/chem.200800426

  10. Electronic Structure Analysis of the Oxygen-Activation Mechanism by FeII- and α-Ketoglutarate (αKG)-Dependent Dioxygenases

    Chemistry - A European Journal

    Volume 18, Issue 21, May 21, 2012, Pages: 6555–6567, Dr. Shengfa Ye, Christoph Riplinger, Andreas Hansen, Prof. Dr. Carsten Krebs, Prof. Dr. J. Martin Bollinger Jr. and Prof. Dr. Frank Neese

    Version of Record online : 18 APR 2012, DOI: 10.1002/chem.201102829

  11. An Unusual Stable Mononuclear MnIII Bis-terpyridine Complex Exhibiting Jahn–Teller Compression: Electrochemical Synthesis, Physical Characterisation and Theoretical Study

    Chemistry - A European Journal

    Volume 15, Issue 4, January 12, 2009, Pages: 980–988, Sophie Romain, Carole Duboc, Frank Neese, Eric Rivière, Lyall R. Hanton, Allan G. Blackman, Christian Philouze, Jean-Claude Leprêtre, Alain Deronzier and Marie-Noëlle Collomb

    Version of Record online : 9 DEC 2008, DOI: 10.1002/chem.200801442

  12. Stable Anilinyl Radicals Coordinated to Nickel: X-ray Crystal Structure and Characterization

    Chemistry - A European Journal

    Volume 19, Issue 49, December 2, 2013, Pages: 16707–16721, Dr. Amélie Kochem, Gisèle Gellon, Dr. Nicolas Leconte, Dr. Benoit Baptiste, Dr. Christian Philouze, Dr. Olivier Jarjayes, Dr. Maylis Orio and Prof. Dr. Fabrice Thomas

    Version of Record online : 4 NOV 2013, DOI: 10.1002/chem.201303228

  13. Interpretation and Calculation of Spin-Hamiltonian Parameters in Transition Metal Complexes

    Magnetism: Molecules to Materials: 5 Volumes Set

    Frank Neese, Edward I. Solomon, Pages: 345–466, 2003

    Published Online : 27 JAN 2003, DOI: 10.1002/9783527620548.ch9c

  14. Resolving the Manganese Oxidation States in the Oxygen-evolving Catalyst of Natural Photosynthesis

    Israel Journal of Chemistry

    Volume 55, Issue 11-12, November 2015, Pages: 1219–1232, Vera Krewald, Frank Neese and Dimitrios A. Pantazis

    Version of Record online : 25 SEP 2015, DOI: 10.1002/ijch.201500051

  15. Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen-Evolving Complex of Photosystem II in the S2 State

    Angewandte Chemie International Edition

    Volume 51, Issue 39, September 24, 2012, Pages: 9935–9940, Dr. Dimitrios A. Pantazis, Dr. William Ames, Dr. Nicholas Cox, Prof. Dr. Wolfgang Lubitz and Prof. Dr. Frank Neese

    Version of Record online : 21 AUG 2012, DOI: 10.1002/anie.201204705

  16. High-field EPR investigations of MnIIIMnIV and MnIIMnIII states of dimanganese catalase and related model systems

    Magnetic Resonance in Chemistry

    Volume 43, Issue S1, December 2005, Pages: S51–S64, Christian Teutloff, Kai-Oliver Schäfer, Sebastian Sinnecker, Vladimir Barynin, Robert Bittl, Karl Wieghardt, Friedhelm Lendzian and Wolfgang Lubitz

    Version of Record online : 18 OCT 2005, DOI: 10.1002/mrc.1685

  17. The Photochemistry of [FeIIIN3(cyclam-ac)]PF6 at 266 nm

    Chemistry - A European Journal

    Volume 18, Issue 10, March 5, 2012, Pages: 3043–3055, Dr. Joel Torres-Alacan, Oliver Krahe, Prof. Dr. Alexander C. Filippou, Prof. Dr. Frank Neese, Prof. Dr. Dirk Schwarzer and Prof. Dr. Peter Vöhringer

    Version of Record online : 1 FEB 2012, DOI: 10.1002/chem.201103294

  18. You have full text access to this OnlineOpen article
    Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 641, Issue 1, January 2015, Pages: 65–71, Ragnar Bjornsson, Mario U. Delgado-Jaime, Frederico A. Lima, Daniel Sippel, Julia Schlesier, Thomas Weyhermüller, Oliver Einsle, Frank Neese and Serena DeBeer

    Version of Record online : 27 NOV 2014, DOI: 10.1002/zaac.201400446

  19. Is the spin-orbit coupling important in the prediction of the 51V hyperfine coupling constants of VIVO2+ species? ORCA versus Gaussian performance and biological applications

    Journal of Computational Chemistry

    Volume 32, Issue 13, October 2011, Pages: 2822–2835, Giovanni Micera and Eugenio Garribba

    Version of Record online : 6 JUL 2011, DOI: 10.1002/jcc.21862

  20. 3,4,5,6-Tetrafluorophenylnitren-2-yl: A Ground-State Quartet Triradical

    Chemistry - A European Journal

    Volume 16, Issue 15, April 19, 2010, Pages: 4496–4506, Dirk Grote, Christopher Finke, Simone Kossmann, Frank Neese and Wolfram Sander

    Version of Record online : 15 MAR 2010, DOI: 10.1002/chem.200903285