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There are 4243 results for: content related to: Stability and bonding in the borane–H 2 complexes

  1. A Theoretical Study of the Kinetics of the Hydrogen Atom Abstraction Reactions from Cyclopropane by H, O (3P), and Cl (2P3/2) Atoms and OH Radicals

    International Journal of Chemical Kinetics

    Volume 47, Issue 4, April 2015, Pages: 232–245, Florent Louis

    Article first published online : 4 FEB 2015, DOI: 10.1002/kin.20905

  2. Basis set dependence of phosphate frequencies in density functional theory calculations

    International Journal of Quantum Chemistry

    Volume 112, Issue 11, 5 June 2012, Pages: 2435–2439, Maria Rudbeck

    Article first published online : 20 OCT 2011, DOI: 10.1002/qua.23182

  3. Hydrogen bonds between acetylene and formic acid: An ab initio study

    International Journal of Quantum Chemistry

    Volume 112, Issue 19, 5 October 2012, Pages: 3246–3251, M. K. D. L. Belarmino, N. B. D. Lima and M. N. Ramos

    Article first published online : 5 JUN 2012, DOI: 10.1002/qua.24165

  4. High level ab initio and density functional theory calculations of the dissociation energies, ionization energies, geometrical variations, and vibrational modes of ground and excited CO2, CO2+, and CO22+

    International Journal of Quantum Chemistry

    Volume 86, Issue 6, 2002, Pages: 541–568, Abraham F. Jalbout

    Article first published online : 5 DEC 2001, DOI: 10.1002/qua.10020

  5. Maximum carbonyl-coordination number of scandium Computational study of Sc(CO)n (n = 1–7), Sc(CO)7 and Sc(CO)63−

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1192–1199, Si-Meng Gao, Wen-Ping Guo, Lin Jin and Yi-Hong Ding

    Article first published online : 12 JUL 2012, DOI: 10.1002/qua.24249

  6. Observed and calculated 1H and 13C chemical shifts induced by the in situ oxidation of model sulfides to sulfoxides and sulfones

    Magnetic Resonance in Chemistry

    Volume 48, Issue 9, September 2010, Pages: 718–726, Martin Dračínský, Radek Pohl, Lenka Slavětínská and Miloš Buděšínský

    Article first published online : 26 JUL 2010, DOI: 10.1002/mrc.2658

  7. Mechanism for the gas-phase hydrogen fluoride-mediated decomposition of peroxyacetyl nitrate (PAN) studied by DFT method

    International Journal of Quantum Chemistry

    Volume 110, Issue 6, May 2010, Pages: 1214–1223, Xiao-Xia Zhao and Feng-Ling Liu

    Article first published online : 22 SEP 2009, DOI: 10.1002/qua.22224

  8. Ab Initio Kinetics for Decomposition/Isomerization Reactions of C2H5O Radicals

    ChemPhysChem

    Volume 10, Issue 6, April 14, 2009, Pages: 972–982, Zhen Feng Xu, Kun Xu and Ming Chang Lin

    Article first published online : 27 MAR 2009, DOI: 10.1002/cphc.200800719

  9. Theoretical study of energies, structures, and vibrational spectra of the carbonic acid–hydroperoxy radical complexes

    International Journal of Quantum Chemistry

    Volume 101, Issue 4, 2005, Pages: 381–388, Yuhui Qu, Xiufang Bian, Hongwei Tang and Pengchao Si

    Article first published online : 1 NOV 2004, DOI: 10.1002/qua.20281

  10. Reaction energetics of tetrahedrane and other hydrocarbons: Ab initio and density functional treatments

    International Journal of Quantum Chemistry

    Volume 60, Issue 7, 1996, Pages: 1351–1360, Jorge M. Seminario, Peter Politzer, Humberto J. Soscun M., Angélica G. Zacarías and Miguel Castro

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)60:7<1351::AID-QUA17>3.0.CO;2-7

  11. Dihydrogen bonds and blue-shifting hydrogen bonds: A theoretical study of AH···HCF3 and TH2···HCF3 model systems with A = Li or Na and T = Be or Mg

    International Journal of Quantum Chemistry

    Volume 110, Issue 2, February 2010, Pages: 307–316, Boaz Galdino de Oliveira and Mozart Neves Ramos

    Article first published online : 3 JUN 2009, DOI: 10.1002/qua.21995

  12. Novel theoretical studies of the dehydrogenation of LiBH2NH3

    International Journal of Quantum Chemistry

    Volume 113, Issue 9, 5 May 2013, Pages: 1358–1364, Kun Wang, Jian-Guo Zhang, Tian-Tian Man, Man Wu, Shao-Wen Zhang, Tong-Lai Zhang and Li Yang

    Article first published online : 3 AUG 2012, DOI: 10.1002/qua.24304

  13. Infrared multiple photon dissociation spectroscopy of sodium and potassium chlorate anions

    Rapid Communications in Mass Spectrometry

    Volume 24, Issue 2, 30 January 2010, Pages: 232–238, Ryan P. Dain, Christopher M. Leavitt, Jos Oomens, Jeffrey D. Steill, Gary S. Groenewold and Michael J. Van Stipdonk

    Article first published online : 11 DEC 2009, DOI: 10.1002/rcm.4379

  14. Amino, ammonio and aminioethenes: a theoretical study of their structure and energetics

    Journal of Physical Organic Chemistry

    Volume 26, Issue 8, August 2013, Pages: 613–625, Margarida S. Miranda, Joaquim C. G. Esteves da Silva, Alvaro Castillo, Aaron T. Frank, Alexander Greer, Jodian A. Brown, Brittny C. Davis and Joel F. Liebman

    Article first published online : 28 MAY 2013, DOI: 10.1002/poc.3140

  15. 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

  16. On the Potential Catalytic Role of Electron Capture in Gas-Phase Condensation Reactions: A Theoretical Exploratory Study of the CH2O2 and CH3ON Systems

    ChemPhysChem

    Volume 2, Issue 10, October 15, 2001, Pages: 583–590, Hilaire Chevreau, Fabrice Gardebien, Christine Dézarnaud-Dandine and Alain Sevin

    Article first published online : 8 OCT 2001, DOI: 10.1002/1439-7641(20011015)2:10<583::AID-CPHC583>3.0.CO;2-7

  17. Matrix-Isolated Hydrogen-Bonded and Van der Waals Complexes of Hydrogen Peroxide with OCS and CS2

    ChemPhysChem

    Volume 14, Issue 4, March 18, 2013, Pages: 777–787, Katarzyna Grzechnik, Dr. Krzysztof Mierzwicki and Dr. Zofia Mielke

    Article first published online : 7 NOV 2012, DOI: 10.1002/cphc.201200696

  18. You have free access to this content
    Prediction of radiative forcing values for hydrofluoroethers using density functional theory methods

    Journal of Geophysical Research: Atmospheres (1984–2012)

    Volume 112, Issue D15, 16 August 2007, Paul Blowers, Dena Marie Moline, Kyle Franklin Tetrault, R'nld Ruth Wheeler and Shane Lee Tuchawena

    Article first published online : 11 AUG 2007, DOI: 10.1029/2006JD008098

  19. DFT studies of ESR parameters for N[BOND]O centered radicals, N-alkoxyaminyl and aminoxyl radicals

    Magnetic Resonance in Chemistry

    Volume 49, Issue 9, September 2011, Pages: 603–610, Akio Tanaka and Kouichi Nakashima

    Article first published online : 7 AUG 2011, DOI: 10.1002/mrc.2792

  20. Ab initio chemical kinetics for the NH2 + HNOx reactions, part III: Kinetics and mechanism for NH2 + HONO2

    International Journal of Chemical Kinetics

    Volume 42, Issue 2, February 2010, Pages: 69–78, Shucheng Xu and M. C. Lin

    Article first published online : 10 DEC 2009, DOI: 10.1002/kin.20463