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There are 7756 results for: content related to: Ketonic Decarboxylation Reaction Mechanism: A Combined Experimental and DFT Study

  1. Ketonization of Carboxylic Acids by Decarboxylation: Mechanism and Scope

    European Journal of Organic Chemistry

    Volume 2005, Issue 6, March 2005, Pages: 979–988, Michael Renz

    Version of Record online : 25 JAN 2005, DOI: 10.1002/ejoc.200400546

  2. QMX: A versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface

    Journal of Computational Chemistry

    Volume 34, Issue 13, 15 May 2013, Pages: 1155–1163, Torsten Kerber, Rachel Nathaniel Kerber, Xavier Rozanska, Philippe Sautet and Paul Fleurat-Lessard

    Version of Record online : 23 JAN 2013, DOI: 10.1002/jcc.23225

  3. The Pechmann Reaction

    Standard Article

    Organic Reactions

    Suresh Sethna and Ragini Phadke

    Published Online : 15 MAR 2011, DOI: 10.1002/0471264180.or007.01

  4. Adsorption of nitrogen- and sulfur-containing compounds on NiMoS for hydrotreating reactions: A DFT and vdW-corrected study

    AIChE Journal

    Volume 61, Issue 12, December 2015, Pages: 4036–4050, Srinivas Rangarajan and Manos Mavrikakis

    Version of Record online : 17 SEP 2015, DOI: 10.1002/aic.15025

  5. Bis-μ-oxo and μ-η22-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory

    Journal of Computational Chemistry

    Volume 34, Issue 12, 5 May 2013, Pages: 1035–1045, M. Rohrmüller, S. Herres-Pawlis, M. Witte and W. G. Schmidt

    Version of Record online : 8 JAN 2013, DOI: 10.1002/jcc.23230

  6. A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

    Journal of Computational Chemistry

    Volume 26, Issue 10, 30 July 2005, Pages: 1052–1062, Jean-Philip Piquemal, Antonio Marquez, Olivier Parisel and Claude Giessner–Prettre

    Version of Record online : 16 MAY 2005, DOI: 10.1002/jcc.20242

  7. Coupling Fatty Acids by Ketonic Decarboxylation Using Solid Catalysts for the Direct Production of Diesel, Lubricants, and Chemicals


    Volume 1, Issue 8-9, September 1, 2008, Pages: 739–741, Avelino Corma, Michael Renz and Colin Schaverien

    Version of Record online : 24 JUL 2008, DOI: 10.1002/cssc.200800103

  8. Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants

    Journal of Computational Chemistry

    Volume 19, Issue 10, 30 July 1998, Pages: 1187–1204, Jon Baker and Peter Pulay

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(19980730)19:10<1187::AID-JCC7>3.0.CO;2-I

  9. The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2]2+ oxo and peroxo species in density functional calculations

    Journal of Computational Chemistry

    Volume 36, Issue 22, August 15, 2015, Pages: 1672–1685, Martin Rohrmüller, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis and Wolf Gero Schmidt

    Version of Record online : 7 JUL 2015, DOI: 10.1002/jcc.23983

  10. Carbon–Carbon Bond Formation and Hydrogen Production in the Ketonization of Aldehydes


    Volume 9, Issue 17, September 8, 2016, Pages: 2430–2442, Lina M. Orozco, Dr. Michael Renz and Prof. Dr. Avelino Corma

    Version of Record online : 19 AUG 2016, DOI: 10.1002/cssc.201600654

  11. Solid-Supported Gallium Triflate: An Efficient Catalyst for the Three-Component Ketonic Strecker Reaction


    Volume 5, Issue 2, February 13, 2012, Pages: 332–338, Dr. Charlotte Wiles and Dr. Paul Watts

    Version of Record online : 8 DEC 2011, DOI: 10.1002/cssc.201100370

  12. Comparison of the performance of various gradient-corrected exchange and correlation functionals in density functional theory: Case studies of CO and N2O molecules

    International Journal of Quantum Chemistry

    Volume 56, Issue 6, 15 December 1995, Pages: 753–762, H. Chermette, A. Lembarki, P. Gulbinat and J. Weber

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560560611

  13. Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?


    Volume 15, Issue 15, October 20, 2014, Pages: 3205–3217, Csaba Daday, Dr. Carolin König, Prof. Dr. Johannes Neugebauer and Prof. Dr. Claudia Filippi

    Version of Record online : 6 OCT 2014, DOI: 10.1002/cphc.201402459

    Corrected by:

    Corrigendum: Corrigendum: Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

    Vol. 15, Issue 18, 3892, Version of Record online: 2 DEC 2014

  14. Water O[BOND]H Bond Activation by Gas-Phase Plutonium Atoms: Reaction Mechanisms and Ab Initio Molecular Dynamics Study


    Volume 15, Issue 14, October 6, 2014, Pages: 3078–3088, Peng Li, Wenxia Niu, Prof. Tao Gao and Prof. Hongyan Wang

    Version of Record online : 17 JUL 2014, DOI: 10.1002/cphc.201402327

  15. Computational study of the catalytic effect of platinum on the decomposition of DNT

    International Journal of Quantum Chemistry

    Volume 112, Issue 7, 5 April 2012, Pages: 1852–1858, Annika Lenz, Anna Pohl, Lars Ojamäe and Petter Persson

    Version of Record online : 28 JUN 2011, DOI: 10.1002/qua.23164

  16. Ketonic resins as free radical photoinitiators

    Journal of Applied Polymer Science

    Volume 72, Issue 7, 16 May 1999, Pages: 927–934, Ni̇lgün Kizilcan

    Version of Record online : 11 MAR 1999, DOI: 10.1002/(SICI)1097-4628(19990516)72:7<927::AID-APP8>3.0.CO;2-U

  17. Block copolymers of cyclohexene oxide and ketonic resins via condensation and promoted cationic polymerization

    Journal of Applied Polymer Science

    Volume 105, Issue 3, 5 August 2007, Pages: 1012–1017, Selin Ergun, Nilgün Kızılcan and Ayşen Önen

    Version of Record online : 9 APR 2007, DOI: 10.1002/app.26148

  18. Density Functional Theory Study of trans-Dioxo Complexes of Iron, Ruthenium, and Osmium with Saturated Amine Ligands, trans-[M(O)2(NH3)2(NMeH2)2]2+ (M=Fe, Ru, Os), and Detection of [Fe(qpy)(O)2]n+ (n=1, 2) by High-Resolution ESI Mass Spectrometry

    Chemistry - A European Journal

    Volume 14, Issue 18, June 20, 2008, Pages: 5495–5506, Glenna So Ming Tong, Ella Lai-Ming Wong and Chi-Ming Che

    Version of Record online : 13 MAY 2008, DOI: 10.1002/chem.200701563

  19. Gas-phase ammonia activation by Th, Th+, and Th2+: Reaction mechanisms, bonding analysis, and rate constant calculations

    International Journal of Quantum Chemistry

    Volume 115, Issue 1, January 5, 2015, Pages: 6–18, Wenxia Niu, Hong Zhang, Peng Li and Tao Gao

    Version of Record online : 12 SEP 2014, DOI: 10.1002/qua.24753

  20. Carbon-Carbon Alkylations with Amines and Ammonium Salts

    Standard Article

    Organic Reactions

    James H. Brewster and Ernest L. Eliel

    Published Online : 15 MAR 2011, DOI: 10.1002/0471264180.or007.03