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There are 20956 results for: content related to: Theoretical study on keto–enol tautomerism and isomerization in pyruvic acid

  1. Valence Tautomerism: New Challenges for Electroactive Ligands

    European Journal of Inorganic Chemistry

    Volume 2005, Issue 15, August 2005, Pages: 2957–2971, Emilia Evangelio and Daniel Ruiz-Molina

    Version of Record online : 28 JUN 2005, DOI: 10.1002/ejic.200500323

  2. The Substituent Effect on the Energy Profiles of Inter and Intramolecular Proton Transfers between Phosphine Oxide-Phosphinous Acid Tautomers

    Heteroatom Chemistry

    Volume 27, Issue 4, July 2016, Pages: 210–220, Hossein Tavakol and Fariba Keshavarzipour

    Version of Record online : 27 APR 2016, DOI: 10.1002/hc.21318

  3. Control of Magnetic Properties through External Stimuli

    Angewandte Chemie International Edition

    Volume 46, Issue 13, March 19, 2007, Pages: 2152–2187, Osamu Sato, Jun Tao and Yuan-Zhu Zhang

    Version of Record online : 9 MAR 2007, DOI: 10.1002/anie.200602205

  4. A Branch-and-Bound Approach for Tautomer Enumeration

    Molecular Informatics

    Volume 34, Issue 5, May 2015, Pages: 263–275, Torsten Thalheim, Barbara Wagner, Ralph Kühne, Martin Middendorf and Gerrit Schüürmann

    Version of Record online : 7 MAY 2015, DOI: 10.1002/minf.201400128

  5. Tautomeric Equilibria and Rearrangements Involving Phenols

    Standard Article

    Patai's Chemistry of Functional Groups

    Sergei M. Lukyanov and Alla V. Koblik

    Published Online : 15 DEC 2009, DOI: 10.1002/9780470682531.pat0287

  6. A Hybrid statistical mechanics—quantum chemical model for proton transfer in 5-azauracil and 6-azauracil in water solution

    International Journal of Quantum Chemistry

    Volume 115, Issue 8, April 15, 2015, Pages: 477–485, Nadezhda Markova, Ljupco Pejov and Venelin Enchev

    Version of Record online : 29 JAN 2015, DOI: 10.1002/qua.24871

  7. Trap mechanism based on frontier molecular orbitals of additives in polyethylene insulators: A theoretical study and molecular design strategy

    International Journal of Quantum Chemistry

    Volume 115, Issue 20, October 15, 2015, Pages: 1483–1489, Zhao-Di Yang, Hui Zhang, Hong Zhao and Baozhong Han

    Version of Record online : 10 JUN 2015, DOI: 10.1002/qua.24956

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    Characterization of keto-enol tautomerism of p-hydroxyphenylpyruvic acid using CE with amperometric detection and spectrometric analysis

    Journal of Separation Science

    Volume 32, Issue 23-24, December 2009, Pages: 4155–4160, Ying Huang, Xiaoli Zhang, Liangjun Xu, Hongqing Chen and Guonan Chen

    Version of Record online : 11 JAN 2010, DOI: 10.1002/jssc.200900492

  9. Ambit-Tautomer: An Open Source Tool for Tautomer Generation

    Molecular Informatics

    Volume 32, Issue 5-6, June 2013, Pages: 481–504, Nikolay T. Kochev, Vesselina H. Paskaleva and Nina Jeliazkova

    Version of Record online : 3 JUN 2013, DOI: 10.1002/minf.201200133

  10. Spherical confinement of coulombic systems inside an impenetrable box: H atom and the Hulthén potential

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 937–947, Amlan K. Roy

    Version of Record online : 10 MAY 2015, DOI: 10.1002/qua.24929

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    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Version of Record online : 22 OCT 2014, DOI: 10.1002/qua.24808

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    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 14–49, Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni

    Version of Record online : 26 JUL 2013, DOI: 10.1002/qua.24521

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    Global optimization of clusters using electronic structure methods

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2091–2109, Sven Heiles and Roy L. Johnston

    Version of Record online : 18 MAY 2013, DOI: 10.1002/qua.24462

  14. Batch tautomer generation with MolTPC

    Journal of Computational Chemistry

    Volume 34, Issue 28, 30 October 2013, Pages: 2485–2492, Thorsten Will, Michael C. Hutter, Johann Jauch and Volkhard Helms

    Version of Record online : 2 AUG 2013, DOI: 10.1002/jcc.23397

  15. DFT and MP2 study of isomery scheme in Formazan and intermolecular and intramolecular proton transfer between its tautomers

    International Journal of Quantum Chemistry

    Volume 112, Issue 4, 5 February 2012, Pages: 1215–1224, Hossein Tavakol

    Version of Record online : 18 APR 2011, DOI: 10.1002/qua.23092

  16. You have full text access to this OnlineOpen article
    Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 948–982, Matteo Piccardo, Julien Bloino and Vincenzo Barone

    Version of Record online : 10 JUN 2015, DOI: 10.1002/qua.24931

  17. Tautomerism, dynamic properties and level crossing in 2-(pyridin-2-yl) furan-3-ol by density functional theory and natural bond orbital analysis

    Journal of Physical Organic Chemistry

    Volume 25, Issue 6, June 2012, Pages: 467–474, Hossein Tavakol

    Version of Record online : 24 OCT 2011, DOI: 10.1002/poc.1939

  18. Dynamics of Hydrogen Transfer in Liquids and Solids

    Standard Article

    eMagRes

    Hans-Heinrich Limbach

    Published Online : 15 MAR 2007, DOI: 10.1002/9780470034590.emrstm0142

  19. Tautomerism in nucleic acid bases and base pairs: a brief overview

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 6, November/December 2013, Pages: 637–649, Manoj K. Shukla and Jerzy Leszczynski

    Version of Record online : 22 FEB 2013, DOI: 10.1002/wcms.1145

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    The validities of centrifugal sudden approximations in chemical reaction dynamics

    International Journal of Quantum Chemistry

    Volume 115, Issue 13, July 5, 2015, Pages: 803–816, Tianshu Chu, Dongyue Liang, Jinmei Xu and Shunle Dong

    Version of Record online : 6 APR 2015, DOI: 10.1002/qua.24913