Walter Thiel

• Artículos de revistas (18)

• Artículos de revistas

  • Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH₃

    Miguel Carvajal Zaera, Per Jensen, Walter Thiel, Sergei N. Yurchenko

    Journal of molecular spectroscopy, ISSN 0022-2852, Vol. 239, Nº 1, 2006, págs. 71-87

    

  • Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes

    Samuël P. de Visser, Sason Shaik, Walter Thiel, Ahmet Altun, Devesh Kumar

    Chemical reviews, ISSN 0009-2665, Vol. 105, Nº. 6, 2005, págs. 2279-2328

    

  • Principal Active Species of Horseradish Peroxidase, Compound I: A Hybrid Quantum Mechanical/Molecular Mechanical Study

    Walter Thiel, Shimrit Cohen, Sason Shaik, Etienne Derat, Ahmet Altun

    Journal of the American Chemical Society: JACS, ISSN 0002-7863, Vol. 127, Nº. 39, 2005, págs. 13611-13621

    

  • Insight into Enzymatic C -- F Bond Formation from QM and QM/MM Calculations

    David O'Hagan, Hans Martin Senn, Walter Thiel

    Journal of the American Chemical Society: JACS, ISSN 0002-7863, Vol. 127, Nº. 39, 2005, págs. 13643-13655

    

  • Two States and Two More in the Mechanisms of Hydroxylation and Epoxidation by Cytochrome P450

    Hajime Hirao, Walter Thiel, Sason Shaik, Devesh Kumar

    Journal of the American Chemical Society: JACS, ISSN 0002-7863, Vol. 127, Nº. 37, 2005, págs. 13007-13018

    

  • Toward Identification of the Compound I Reactive intermediate in Cytochrome P450 Chemistry: A QM/MM Study of Its EPA and Mössbauer Parameters

    Frank Neese, Jan C. Schöneboom, Walter Thiel

    Journal of the American Chemical Society: JACS, ISSN 0002-7863, Vol. 127, Nº. 16, 2005, págs. 5840-5853

    

  • Rotation spectrum and infrared fundamental bands of 123 SbD 3 . Determination of molecular geometry and ab initio calculations of spectroscopic parameters

    W. Jerzembeck, Elisabetta Cané, Luciano Fusina, H. Bürger, Walter Thiel, J. Breidung, Gianfranco Di Lonardo

    Molecular Physics: An international journal in the field of chemical physics, ISSN 0026-8976, Nº. 4, 2005, págs. 557-577

    

  • Rotation-vibration motion of pyramidal XY 3 molecules described in the Eckart frame: Theory and application to NH 3

    Miguel Carvajal Zaera, Hai Lin, Jingjing Zheng, Per Jensen, Sergei N. Yurchenko, Walter Thiel

    Molecular Physics: An international journal in the field of chemical physics, ISSN 0026-8976, Nº. 2, 2005, págs. 359-378

    

  • Density Functional Study of Valence Trapping in a Mixed-Valent Dimanganese Complex

    Walter Thiel, Michael Bühl

    Inorganic chemistry, ISSN 0020-1669, Vol. 43, Nº. 20, 2004, págs. 6377-6382

    

  • High resolution infrared spectra of the <f>¿₁</f>¿<f>¿₄</f> bands of BiH₃, and ab initio calculations of the spectroscopic parameters

    Jürgen Breidung, Wolfgang Jerzembeck, H. Bürger, Walter Thiel

    Journal of molecular spectroscopy, ISSN 0022-2852, Vol. 226, Nº 1, 2004, págs. 32-44

    

  • Properties of Fullerene[50] and D_5th Decachlorofullerene[50]: A Computational Study

    Lansun Zheng, Walter Thiel, Rongbin Huang, Paul von Ragué Schleyer, Zhongfang Chen, Xin Lu

    Journal of the American Chemical Society: JACS, ISSN 0002-7863, Vol. 126, Nº. 45, 2004, págs. 14871-14878

    

  • Quantum Mechanical/Molecular Mechanical Investigation of the Mechanism of C -- H Hydroxylation of Camphor by Cytochrome P450_cam: Theory Supports a Two-State Rebound Mechanism

    Walter Thiel, Jan C. Schoneboom, Hai Lin, Shimrit Cohen, Sason Shaik

    Journal of the American Chemical Society: JACS, ISSN 0002-7863, Vol. 126, Nº. 12, 2004, págs. 4017-4034

    

  • Ab initio anharmonic force field, molecular parameters, equilibrium structure and enthalpy of formation of fluoroform

    K. Sarka, Walter Thiel, J. Demaison, J. Cosléou, J. Breidung

    Molecular Physics: An international journal in the field of chemical physics, ISSN 0026-8976, Nº. 16, 2004, págs. 1827-1841

    

  • Active Species of Horseradish Peroxidase (HAP) and Cytochrome P450: Two Electronic Chameleons

    Devesh Kumar, Walter Thiel, Sason Shajk, Sam P. de Visser, Pankaz K. Sharma

    Journal of the American Chemical Society: JACS, ISSN 0002-7863, Vol. 125, Nº. 51, 2003, págs. 15779-15788

    

  • Spherical Sila- and Germa-Homoaromaticity

    Andreas Hirsch, Shigeru Nagase, Walter Thiel, Paul von Ragu&eeacute; Schleyer

    Journal of the American Chemical Society: JACS, ISSN 0002-7863, Vol. 125, Nº. 50, 2003, págs. 15507-15511

    

  • Ab Initio Study of the Charge-Transfer Complex of Xenon and Dicarbon

    Walter Thiel, Jürgen Breidung

    Journal of molecular spectroscopy, ISSN 0022-2852, Vol. 216, Nº 2, 2002, págs. 424-427

    

  • Equilibrium Structure and Spectroscopic Constants of Dichloroethyne: An ab Initio Study

    Jürgen Breidung, Walter Thiel

    Journal of molecular spectroscopy, ISSN 0022-2852, Vol. 185, Nº 1, 1997, págs. 115-122

    

  • Multipoles and Symmetry

    Achim Gelessus, Walter Thiel, Wolfgang Weber

    Journal of chemical education, ISSN 0021-9584, Vol. 72, Nº 6 (June ), 1995, págs. 505-507

    • Resumen
    

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