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There are 7735 results for: content related to: Comparison of GIAO and CSGT for calculating 13 C and 15 N nuclear magnetic resonance chemical shifts of substituent neutral 5-aminotetrazole and 5-nitrotetrazole compounds

  1. Shielding: Overview of Theoretical Methods

    Standard Article

    eMagRes

    Peter B. Karadakov and Graham A. Webb

    Published Online : 15 JUN 2011, DOI: 10.1002/9780470034590.emrstm0498.pub2

  2. Calculational Study of Fluoroammonium and Related Cations and Dications

    Chemistry - A European Journal

    Volume 15, Issue 34, August 24, 2009, Pages: 8443–8448, George A. Olah, G. K. Surya Prakash and Golam Rasul

    Version of Record online : 14 MAY 2009, DOI: 10.1002/chem.200900335

  3. Endohedral 1H NMR Chemical Shifts of H2-, H2O- and NH3-Encapsulated Fullerene Compounds: Accurate Calculation and Prediction

    European Journal of Organic Chemistry

    Volume 2009, Issue 7, March 2009, Pages: 1032–1041, Guan-Wu Wang, Ping Wu and Zhi-Guo Tian

    Version of Record online : 13 JAN 2009, DOI: 10.1002/ejoc.200801036

  4. NMR property calculations and experimental study of the 1,6-epoxycarvone and α-epoxypinene: a comparison of models

    Magnetic Resonance in Chemistry

    Volume 49, Issue 3, March 2011, Pages: 140–146, Luiz H. K. Queiroz Jr, Valdemar Lacerda Jr, Reginaldo B. dos Santos, Sandro J. Greco, Álvaro Cunha Neto and Eustaquio V. R. de Castro

    Version of Record online : 28 JAN 2011, DOI: 10.1002/mrc.2722

  5. GIAO-HDFT scaling factor for 13C NMR chemical shifts calculation

    Journal of Physical Organic Chemistry

    Volume 23, Issue 10, October 2010, Pages: 972–977, Fabio Luiz Paranhos Costa, Ana Carolina Ferreira de Albuquerque, Fernando Martins dos Santos Jr. and Mauro Barbosa de Amorim

    Version of Record online : 22 JUL 2010, DOI: 10.1002/poc.1749

  6. Towards the versatile DFT and MP2 computational schemes for 31P NMR chemical shifts taking into account relativistic corrections

    Magnetic Resonance in Chemistry

    Volume 52, Issue 11, November 2014, Pages: 699–710, Sergey V. Fedorov, Yury Yu. Rusakov and Leonid B. Krivdin

    Version of Record online : 22 AUG 2014, DOI: 10.1002/mrc.4122

  7. Probing theoretical level effect on fluorine chemical shielding calculations

    Concepts in Magnetic Resonance Part A

    Volume 42, Issue 4, July 2013, Pages: 140–153, Hossein Pasha Ebrahimi and Mohsen Tafazzoli

    Version of Record online : 10 AUG 2013, DOI: 10.1002/cmr.a.21271

  8. Shielding Calculations: GIAO Methods

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    eMagRes

    Gábor Magyarfalvi, Krzysztof Wolinski, James Hinton and Peter Pulay

    Published Online : 15 MAR 2011, DOI: 10.1002/9780470034590.emrstm0501.pub2

  9. Time-Dependent Density Functional Theory for Calculating Origin-Independent Optical Rotation and Rotatory Strength Tensors

    ChemPhysChem

    Volume 12, Issue 17, December 9, 2011, Pages: 3224–3235, Prof. Dr. Jochen Autschbach

    Version of Record online : 21 SEP 2011, DOI: 10.1002/cphc.201100225

  10. You have free access to this content
    Ab initio/GIAO-CCSD(T) 13C NMR study of the rearrangement and dynamic aspects of rapidly equilibrating tertiary carbocations, C6H13+ and C7H15+

    Journal of Computational Chemistry

    Volume 37, Issue 1, January 5, 2016, Pages: 70–77, George A. Olah, G. K. Surya Prakash and Golam Rasul

    Version of Record online : 20 JUL 2015, DOI: 10.1002/jcc.24019

  11. Parameters, Calculation of Nuclear Magnetic Resonance

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    Encyclopedia of Analytical Chemistry

    Cynthia J. Jameson

    Published Online : 9 JAN 2014, DOI: 10.1002/9780470027318.a6109.pub2

  12. NMR Chemical Shift Computation: Structural Applications

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    Encyclopedia of Computational Chemistry

    Michael Bühl

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.csa026

  13. A Computational (DFT, MP2) and GIAO NMR Study of Substituent Effects in Benzenediazonium Mono- and Dications

    European Journal of Organic Chemistry

    Volume 2011, Issue 9, March 2011, Pages: 1771–1775, Gabriela L. Borosky, Takao Okazaki and Kenneth K. Laali

    Version of Record online : 7 FEB 2011, DOI: 10.1002/ejoc.201001655

  14. NMR Chemical Shift Computation: Ab Initio

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    Encyclopedia of Computational Chemistry

    Ulrich Fleischer, Christoph van Wüllen and Werner Kutzelnigg

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.cna004

  15. MP2 calculation of 77Se NMR chemical shifts taking into account relativistic corrections

    Magnetic Resonance in Chemistry

    Volume 53, Issue 7, July 2015, Pages: 485–492, Yury Yu. Rusakov, Irina L. Rusakova and Leonid B. Krivdin

    Version of Record online : 21 MAY 2015, DOI: 10.1002/mrc.4226

  16. Unequivocal structural assignments of three cycloheptenoid intermediates for guaiane sesquiterpenes: an experimental and theoretical approach

    Magnetic Resonance in Chemistry

    Volume 52, Issue 6, June 2014, Pages: 318–328, Layla R. Barbosa, Ygor W. Vieira, Valdemar Lacerda Jr., Kleber T. de Oliveira, Reginaldo B. Dos Santos, Sandro J. Greco, Alvaro C. Neto, Eustaquio V. R. de Castro and Timothy J. Brocksom

    Version of Record online : 9 APR 2014, DOI: 10.1002/mrc.4057

  17. A Theoretical Case Study of Type I and Type II β-Turns

    Chemistry - A European Journal

    Volume 9, Issue 5, March 3, 2003, Pages: 1182–1191, Eszter Czinki, Attila G. Császár and András Perczel

    Version of Record online : 21 FEB 2003, DOI: 10.1002/chem.200390135

  18. Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method

    Angewandte Chemie

    Volume 116, Issue 34, August 27, 2004, Pages: 4585–4589, Christian Ochsenfeld, Jörg Kussmann and Felix Koziol

    Version of Record online : 11 AUG 2004, DOI: 10.1002/ange.200460336

  19. Nuclear magnetic resonance spectral analysis and molecular properties of berberine

    International Journal of Quantum Chemistry

    Volume 105, Issue 4, 2005, Pages: 396–409, Ming-Ju Huang, Ken S. Lee and Sharon J. Hurley

    Version of Record online : 5 JUL 2005, DOI: 10.1002/qua.20715

  20. Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method

    Angewandte Chemie International Edition

    Volume 43, Issue 34, August 27, 2004, Pages: 4485–4489, Christian Ochsenfeld, Jörg Kussmann and Felix Koziol

    Version of Record online : 11 AUG 2004, DOI: 10.1002/anie.200460336