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There are 3901 results for: content related to: Computational study of tautomerism and aromaticity in mono- and dithio-substituted tropolone

  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. 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

  3. 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

  4. 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

  5. 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

  6. The ability of the Gaussian-2, Gaussian-3, Complete Basis Set–QB3, and Complete Basis Set–APNO model chemistries to model the geometries of small water clusters

    International Journal of Quantum Chemistry

    Volume 100, Issue 6, 20 December 2004, Pages: 1065–1070, Meghan E. Dunn, Emma K. Pokon and George C. Shields

    Article first published online : 23 SEP 2004, DOI: 10.1002/qua.20251

  7. 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

  8. 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

  9. Theoretical study on HO2-initiated atmospheric oxidation of halogenated carbonyls

    International Journal of Quantum Chemistry

    Volume 112, Issue 8, 15 April 2012, Pages: 1926–1935, Bo Long, Zheng-Wen Long, Yi-Bo Wang, Wei-Jun Zhang, Chao-Yun Long and Shui-Jie Qin

    Article first published online : 25 JUL 2011, DOI: 10.1002/qua.23189

  10. 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

  11. 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

  12. 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

  13. Protonated silanoic acid HSi(OH)2+ and its neutral counterpart: a tandem mass spectrometric and CBS-QB3 computational study

    Journal of Mass Spectrometry

    Volume 39, Issue 3, March 2004, Pages: 303–311, R. Srikanth, K. Bhanuprakash, R. Srinivas, Cathy Y. Wong and Johan K. Terlouw

    Article first published online : 3 FEB 2004, DOI: 10.1002/jms.583

  14. Contra-thermodynamic Behavior in Intermolecular Hydrogen Transfer of Alkylperoxy Radicals

    ChemPhysChem

    Volume 8, Issue 13, September 17, 2007, Pages: 1969–1978, Jim Pfaendtner and Linda J. Broadbelt

    Article first published online : 6 AUG 2007, DOI: 10.1002/cphc.200700161

  15. 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

  16. 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

  17. Kinetic Modeling of α-Hydrogen Abstractions from Unsaturated and Saturated Oxygenate Compounds by Carbon-Centered Radicals

    ChemPhysChem

    Volume 15, Issue 9, June 23, 2014, Pages: 1849–1866, Paschalis D. Paraskevas, Dr. Maarten K. Sabbe, Prof. Marie-Françoise Reyniers, Prof. Dr. Nikos Papayannakos and Prof. Dr. Guy B. Marin

    Article first published online : 14 MAY 2014, DOI: 10.1002/cphc.201400039

  18. 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

  19. The ability of triplet nitrenes to abstract hydrogen atoms

    Journal of Physical Organic Chemistry

    Volume 23, Issue 4, April 2010, Pages: 370–375, Jagadis Sankaranarayanan, Sridhar Rajam, Christopher M. Hadad and Anna D. Gudmundsdottir

    Article first published online : 24 MAR 2010, DOI: 10.1002/poc.1654

  20. Activation Energies and Reaction Energetics for 1,3-Dipolar Cycloadditions of Hydrazoic Acid with C[BOND]C and C[BOND]N Multiple Bonds from High-Accuracy and Density Functional Quantum Mechanical Calculations

    Helvetica Chimica Acta

    Volume 88, Issue 7, July 2005, Pages: 1702–1710, Gavin O. Jones, Daniel H. Ess and Kendall N. Houk

    Article first published online : 20 JUL 2005, DOI: 10.1002/hlca.200590134