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There are 19820 results for: content related to: DFT studies of homogeneous catalysis in the gas phase: Dehydration kinetics of several tertiary alcohols with hydrogen chloride

  1. Theoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides

    International Journal of Quantum Chemistry

    Volume 112, Issue 12, 15 June 2012, Pages: 2504–2514, Oriana Brea, Marcos Loroño, Edgar Marquez, Jose R. Mora, Tania Cordova and Gabriel Chuchani

    Version of Record online : 27 OCT 2011, DOI: 10.1002/qua.23244

  2. Thermal Decomposition Kinetics of Dicyclopentadiene-1,8-dione: The Reaction Path through Quantum Chemical Calculation

    International Journal of Chemical Kinetics

    Volume 48, Issue 12, December 2016, Pages: 812–821, Luis V. Amaiz, Loriett Cartaya, Edgar Marquez, Jackson J. Alcázar, Alexis Maldonado, José R. Mora, Tania Cordova and Gabriel Chuchani

    Version of Record online : 26 SEP 2016, DOI: 10.1002/kin.21036

  3. Theoretical studies on 2-(5-amino-3-nitro-1,2,4-triazolyl)-3,5-dinitropyridine (PRAN) and its derivatives

    Journal of Physical Organic Chemistry

    Volume 26, Issue 1, January 2013, Pages: 30–36, Hui Liu, Fang Wang, Gui-Xiang Wang and Xue-Dong Gong

    Version of Record online : 17 AUG 2012, DOI: 10.1002/poc.3013

  4. An ab initio interpretation in gas phase and aqueous solution of the generalized anomeric effect in R[BOND]O[BOND]CR2[BOND]NR2 (R = H, CH3)

    Journal of Computational Chemistry

    Volume 21, Issue 6, 30 April 2000, Pages: 462–477, Luis Carballeira and Ignacio Pérez–Juste

    Version of Record online : 14 MAR 2000, DOI: 10.1002/(SICI)1096-987X(20000430)21:6<462::AID-JCC5>3.0.CO;2-Z

  5. Role of the anomeric effect in methanediamines in the gas phase and aqueous solutions

    Journal of Computational Chemistry

    Volume 22, Issue 2, 30 January 2001, Pages: 135–150, Luis Carballeira and Ignacio Pérez–Juste

    Version of Record online : 13 DEC 2000, DOI: 10.1002/1096-987X(20010130)22:2<135::AID-JCC1>3.0.CO;2-O

  6. Density Functional Applications

    Standard Article

    Encyclopedia of Computational Chemistry

    Ching-Han Hu and Delano P. Chong

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.cda012

  7. Applications of density functional theory methods in millimeter-wave spectroscopy

    International Journal of Quantum Chemistry

    Volume 91, Issue 4, 2003, Pages: 575–585, Eduardo Rissi, Roberto Rivelino and Sylvio Canuto

    Version of Record online : 30 DEC 2002, DOI: 10.1002/qua.10476

  8. Scaling factors for the prediction of vibrational spectra. II. The aniline molecule and several derivatives

    International Journal of Quantum Chemistry

    Volume 103, Issue 4, 2005, Pages: 394–421, M. Alcolea Palafox, M. Gill, N. J. Nunez, V. K. Rastogi, Lalit Mittal and Rekha Sharma

    Version of Record online : 7 MAR 2005, DOI: 10.1002/qua.20416

  9. Scaling factors for the prediction of vibrational spectra. I. Benzene molecule

    International Journal of Quantum Chemistry

    Volume 77, Issue 3, 2000, Pages: 661–684, Mauricio Alcolea Palafox

    Version of Record online : 10 MAR 2000, DOI: 10.1002/(SICI)1097-461X(2000)77:3<661::AID-QUA7>3.0.CO;2-J

  10. Gn theory

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 5, September/October 2011, Pages: 810–825, Larry A. Curtiss, Paul C. Redfern and Krishnan Raghavachari

    Version of Record online : 20 JUN 2011, DOI: 10.1002/wcms.59

  11. Transition States in Organic Chemistry: Ab Initio

    Standard Article

    Encyclopedia of Computational Chemistry

    Olaf Wiest

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.caa001s

  12. Quantum mechanical study of regioselectivity of radical additions to substituted olefins

    Journal of Computational Chemistry

    Volume 21, Issue 8, June 2000, Pages: 675–691, Roger Arnaud, Valentina Vetere and Vincenzo Barone

    Version of Record online : 21 APR 2000, DOI: 10.1002/(SICI)1096-987X(200006)21:8<675::AID-JCC7>3.0.CO;2-E

  13. Theoretical study of the mechanism for the gas-phase pyrolysis kinetics of 2-methylbenzyl chloride

    International Journal of Chemical Kinetics

    Volume 43, Issue 10, October 2011, Pages: 537–546, Edgar Marquez, Jose R. Mora, Tania Cordova and Gabriel Chuchani

    Version of Record online : 19 AUG 2011, DOI: 10.1002/kin.20571

  14. Gauge invariant atomic orbital-density functional theory prediction of accurate gas phase 1H and 13C NMR chemical shifts

    Concepts in Magnetic Resonance Part A

    Volume 38A, Issue 6, November 2011, Pages: 269–279, Hossein Pasha Ebrahimi, Hoora Shaghaghi and Mohsen Tafazzoli

    Version of Record online : 26 NOV 2011, DOI: 10.1002/cmr.a.20227

  15. Computation of large systems with an economic basis set: Structures and reactivity indices of nucleic acid base pairs from density functional theory

    Journal of Computational Chemistry

    Volume 28, Issue 5, 15 April 2007, Pages: 967–974, W. J. Fan, R. Q. Zhang and Shubin Liu

    Version of Record online : 31 JAN 2007, DOI: 10.1002/jcc.20670

  16. Benzonitriles: Survey of their importance and scaling of their vibrational frequencies

    International Journal of Quantum Chemistry

    Volume 94, Issue 4, 2003, Pages: 189–204, M. Alcolea Palafox, V. K. Rastogi and Lalit Mittal

    Version of Record online : 17 JUN 2003, DOI: 10.1002/qua.10561

  17. Quantum chemical characterization of the cytosine: 2-Aminopurine base pair

    Journal of Computational Chemistry

    Volume 22, Issue 11, August 2001, Pages: 1167–1179, Edward C. Sherer and Christopher J. Cramer

    Version of Record online : 5 JUN 2001, DOI: 10.1002/jcc.1075

  18. A computational study of conformational interconversions in 1,4-dithiacyclohexane (1,4-dithiane)

    Journal of Computational Chemistry

    Volume 24, Issue 8, June 2003, Pages: 909–919, Fillmore Freeman and Elika Derek

    Version of Record online : 11 APR 2003, DOI: 10.1002/jcc.10187

  19. Density functional theory and ab initio study on the reaction mechanisms of the homogeneous, unimolecular elimination kinetics of selected 1-chloroalkenes in the gas phase

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3729–3738, Jose R. Mora, Jesus Lezama, Neydher Berroteran, Tania Cordova and Gabriel Chuchani

    Version of Record online : 24 MAY 2012, DOI: 10.1002/qua.24175

  20. Theoretical calculations for neighboring group participation in gas-phase elimination kinetics of 2-hydroxyphenethyl chloride and 2-methoxyphenethyl chloride

    Journal of Physical Organic Chemistry

    Volume 22, Issue 11, November 2009, Pages: 1022–1029, Yannely Brusco, Neydher Berroteran, Marcos Loroño, Tania Córdova and Gabriel Chuchani

    Version of Record online : 17 APR 2009, DOI: 10.1002/poc.1552