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There are 8321 results for: content related to: Structure and energetics of cyclopropane carboxaldehyde

  1. Computational Treatments of Peroxy Radicals in Combustion and Atmospheric Reactions

    Standard Article

    Patai's Chemistry of Functional Groups

    Keith T. Kuwata

    Published Online : 28 APR 2014, DOI: 10.1002/9780470682531.pat0861

  2. Computational thermochemistry of glycolaldehyde

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1147–1154, Erdi A. Bleda, Ilhan Yavuz, Zikri Altun and Carl Trindle

    Article first published online : 5 JUN 2012, DOI: 10.1002/qua.24200

  3. Computational estimates of thermochemistry and pKa values of cyclopropenyl imine superbases

    International Journal of Quantum Chemistry

    Volume 114, Issue 6, 15 March 2014, Pages: 392–399, Gökçen A. Çiftcioğlu and Carl Trindle

    Article first published online : 5 NOV 2013, DOI: 10.1002/qua.24576

  4. Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 622–632, Amir Karton and Lars Goerigk

    Article first published online : 3 FEB 2015, DOI: 10.1002/jcc.23837

  5. Kinetics of Homolytic Substitutions by Hydrogen Atoms at Thiols and Sulfides

    ChemPhysChem

    Volume 14, Issue 8, June 3, 2013, Pages: 1703–1722, Dr. Aäron G. Vandeputte, Prof. Dr. Marie-Françoise Reyniers and Prof. Dr. Guy B. Marin

    Article first published online : 15 APR 2013, DOI: 10.1002/cphc.201201049

  6. A novel predictive model for formation enthalpies of Si and Ge hydrides with propane- and butane-like structures

    Journal of Computational Chemistry

    Volume 32, Issue 5, 15 April 2011, Pages: 835–853, C. Weng, J. Kouvetakis and A. V. G. Chizmeshya

    Article first published online : 14 OCT 2010, DOI: 10.1002/jcc.21662

  7. Thermochemistry, bond energies and internal rotor barriers of methyl sulfinic acid, methyl sulfinic acid ester and their radicals

    Journal of Physical Organic Chemistry

    Volume 24, Issue 5, May 2011, Pages: 366–377, Anjani Gunturu, Rubik Asatryan and Joseph W. Bozzelli

    Article first published online : 6 SEP 2010, DOI: 10.1002/poc.1766

  8. A quantitative kinetic analysis of CO elimination from phenoxy radicals

    International Journal of Chemical Kinetics

    Volume 44, Issue 1, January 2012, Pages: 75–89, Hans-Heinrich Carstensen and Anthony M. Dean

    Article first published online : 27 NOV 2011, DOI: 10.1002/kin.20622

  9. Tree structure for intermolecular hydrogen abstraction from hydrocarbons (C/H) and generic rate constant rules for abstraction by vinyl radical

    International Journal of Chemical Kinetics

    Volume 44, Issue 5, May 2012, Pages: 327–349, Sumathy Raman and Hans-Heinrich Carstensen

    Article first published online : 27 MAR 2012, DOI: 10.1002/kin.20718

  10. Group Additive Values for the Gas-Phase Standard Enthalpy of Formation, Entropy and Heat Capacity of Oxygenates

    Chemistry - A European Journal

    Volume 19, Issue 48, November 25, 2013, Pages: 16431–16452, Paschalis D. Paraskevas, Dr. Maarten K. Sabbe, Prof. Dr. Marie-Françoise Reyniers, Prof. Dr. Nikos Papayannakos and Prof. Dr. Guy B. Marin

    Article first published online : 10 OCT 2013, DOI: 10.1002/chem.201301381

  11. Thermochemistry for enthalpies and reaction paths of nitrous acid isomers

    International Journal of Chemical Kinetics

    Volume 39, Issue 7, July 2007, Pages: 378–398, Rubik Asatryan, Joseph W. Bozzelli and John M. Simmie

    Article first published online : 25 APR 2007, DOI: 10.1002/kin.20247

  12. Quantum Chemical Studies of Carbonyl Oxide Chemistry in Combustion and in the Lower Atmosphere

    Standard Article

    Patai's Chemistry of Functional Groups

    Keith T. Kuwata

    Published Online : 28 APR 2014, DOI: 10.1002/9780470682531.pat0826

  13. Theoretical thermochemistry: Enthalpies of formation of a set of nitrogen-containing compounds

    International Journal of Quantum Chemistry

    Volume 112, Issue 6, 15 March 2012, Pages: 1688–1700, Xin He, Jiaheng Zhang and Haixiang Gao

    Article first published online : 11 JUL 2011, DOI: 10.1002/qua.23163

  14. Thermochemistry, Reaction Paths, and Kinetics on the Secondary Isooctane Radical Reaction with 3O2

    International Journal of Chemical Kinetics

    Volume 46, Issue 2, February 2014, Pages: 71–103, Itsaso Auzmendi-Murua and Joseph W. Bozzelli

    Article first published online : 18 DEC 2013, DOI: 10.1002/kin.20825

  15. Simplification of the CBS-QB3 method for predicting gas-phase deprotonation free energies

    International Journal of Quantum Chemistry

    Volume 110, Issue 2, February 2010, Pages: 323–330, Rodrigo Casasnovas, Juan Frau, Joaquín Ortega-Castro, Antoni Salvà, Josefa Donoso and Francisco Muñoz

    Article first published online : 3 JUN 2009, DOI: 10.1002/qua.22170

  16. Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods

    International Journal of Quantum Chemistry

    Volume 85, Issue 6, 2001, Pages: 727–741, Matthew D. Liptak and George C. Shields

    Article first published online : 18 SEP 2001, DOI: 10.1002/qua.1703

  17. Computational study of the reaction of the methylsulfonyl radical, CH3S(O)2, with NO2

    International Journal of Quantum Chemistry

    Volume 114, Issue 21, November 5, 2014, Pages: 1430–1437, Zoi Salta and Agnie M. Kosmas

    Article first published online : 12 MAY 2014, DOI: 10.1002/qua.24700

  18. Construction of an ab initio kinetic model for industrial ethane pyrolysis

    AIChE Journal

    Volume 57, Issue 9, September 2011, Pages: 2458–2471, Wenjie Sun and Mark Saeys

    Article first published online : 8 NOV 2010, DOI: 10.1002/aic.12446

  19. Modeling the Gas-Phase Thermochemistry of Organosulfur Compounds

    Chemistry - A European Journal

    Volume 17, Issue 27, June 27, 2011, Pages: 7656–7673, Aäron G. Vandeputte, Dr. Maarten K. Sabbe, Prof. Dr. Marie-Françoise Reyniers and Prof. Dr. Guy B. Marin

    Article first published online : 23 MAY 2011, DOI: 10.1002/chem.201002422

  20. Density functional study of the phenylethyl + O2 reaction: Kinetic analysis for the low-temperature autoignition of ethylbenzenes

    International Journal of Quantum Chemistry

    Volume 112, Issue 8, 15 April 2012, Pages: 1968–1983, Yoshinori Murakami, Tatsuo Oguchi, Kohtaro Hashimoto, Akihiro Nakamura, Yasuyuki Sakai and Hiromitsu Ando

    Article first published online : 20 NOV 2011, DOI: 10.1002/qua.23198