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There are 24654 results for: content related to: Rate constants calculation of hydrogen abstraction reactions CH 3 CHBr + HBr and CH 3 CBr 2 + HBr

  1. Rate coefficients of the CF3CHFCF3 + H [RIGHTWARDS ARROW] CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths

    Journal of Computational Chemistry

    Volume 34, Issue 7, 15 March 2013, Pages: 545–557, Maggie Ng, Daniel K. W. Mok, Edmond P. F. Lee and John M. Dyke

    Article first published online : 1 NOV 2012, DOI: 10.1002/jcc.23163

  2. Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds

    Journal of Computational Chemistry

    Volume 34, Issue 13, 15 May 2013, Pages: 1094–1100, Liudmyla K. Sviatenko, Leonid Gorb, Frances C. Hill and Jerzy Leszczynski

    Article first published online : 19 JAN 2013, DOI: 10.1002/jcc.23228

  3. The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin

    Journal of Computational Chemistry

    Volume 33, Issue 29, 5 November 2012, Pages: 2292–2302, Diego Paschoal, Bruna L. Marcial, Juliana Fedoce Lopes, Wagner B. De Almeida and Hélio F. Dos Santos

    Article first published online : 10 JUL 2012, DOI: 10.1002/jcc.23061

  4. Assessment of ab initio MP2 and density functionals for characterizing the potential energy profiles of the SN2 reactions at N center

    Journal of Computational Chemistry

    Volume 33, Issue 15, 5 June 2012, Pages: 1347–1352, Feng Yu

    Article first published online : 20 MAR 2012, DOI: 10.1002/jcc.22963

  5. Reaction mechanism of hydrogenation and direct desulfurization routes of dibenzothiophene-like compounds: A density functional theory study

    International Journal of Quantum Chemistry

    Volume 112, Issue 22, 15 November 2012, Pages: 3599–3605, Diego Valencia, Laura Peña and Isidoro García-Cruz

    Article first published online : 22 JUN 2012, DOI: 10.1002/qua.24242

  6. A dual-level ab initio and hybrid density functional theory dynamics study on the unimolecular decomposition reaction C2H5O [RIGHTWARDS ARROW] CH2O + CH3

    Journal of Computational Chemistry

    Volume 25, Issue 2, 30 January 2004, Pages: 218–226, Yue Zhang, Shaowen Zhang and Qian Shu Li

    Article first published online : 19 NOV 2003, DOI: 10.1002/jcc.10373

  7. Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09

    Journal of Computational Chemistry

    Volume 34, Issue 15, 5 June 2013, Pages: 1341–1353, Karunakaran Remya and Cherumuttathu H. Suresh

    Article first published online : 1 MAR 2013, DOI: 10.1002/jcc.23263

  8. Quantum Chemical Investigation of Secondary Reactions in Poly(vinyl chloride) Free-Radical Polymerization

    Macromolecular Reaction Engineering

    Volume 6, Issue 8, August 2012, Pages: 330–345, Danilo Cuccato, Marco Dossi, Davide Moscatelli and Giuseppe Storti

    Article first published online : 24 JUL 2012, DOI: 10.1002/mren.201200010

  9. Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

    Journal of Computational Chemistry

    Volume 34, Issue 12, 5 May 2013, Pages: 987–1004, Karina Kornobis, Neeraj Kumar, Piotr Lodowski, Maria Jaworska, Piotr Piecuch, Jesse J. Lutz, Bryan M. Wong and Pawel M. Kozlowski

    Article first published online : 19 JAN 2013, DOI: 10.1002/jcc.23204

  10. The effect of the functional, basis set, and solvent in the simulation of the geometry and spectroscopic properties of VIVO2+ complexes. chemical and biological applications

    International Journal of Quantum Chemistry

    Volume 112, Issue 12, 15 June 2012, Pages: 2486–2498, Giovanni Micera and Eugenio Garribba

    Article first published online : 8 SEP 2011, DOI: 10.1002/qua.23237

  11. Ab initio chemical kinetics for reactions of H atoms with SiHx (x = 1–3) radicals and related unimolecular decomposition processes

    International Journal of Quantum Chemistry

    Volume 113, Issue 12, 15 June 2013, Pages: 1735–1746, Putikam Raghunath, Yun-Min Lee, Shang-Ying Wu, Jong-Shinn Wu and Ming-Chang Lin

    Article first published online : 22 FEB 2013, DOI: 10.1002/qua.24396

  12. DFT computational studies on rotation barriers, tautomerism, intramolecular hydrogen bond, and solvent effects in 8-hydroxyquinoline

    International Journal of Quantum Chemistry

    Volume 106, Issue 4, 2006, Pages: 876–886, Andrew E. Shchavlev, Alexei N. Pankratov and Alexei V. Shalabay

    Article first published online : 3 OCT 2005, DOI: 10.1002/qua.20759

  13. Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions

    International Journal of Quantum Chemistry

    Volume 113, Issue 4, 15 February 2013, Pages: 418–422, Nobuaki Tanaka, Shigeo Itoh and Hiromasa Nishikiori

    Article first published online : 13 FEB 2012, DOI: 10.1002/qua.24022

  14. Dual-level direct dynamics study on the reactions of SH (SD) with F2

    International Journal of Chemical Kinetics

    Volume 37, Issue 11, November 2005, Pages: 710–716, Li Wang, Jing-yao Liu, Ze-Sheng Li and Chia-chung Sun

    Article first published online : 16 SEP 2005, DOI: 10.1002/kin.20124

  15. Reaction-path dynamics and theoretical rate constants for the reaction CH4 + O3 [RIGHTWARDS ARROW] HOOO + CH3

    International Journal of Quantum Chemistry

    Volume 107, Issue 10, 2007, Pages: 1999–2005, Jing Yang, Qian Shu Li and Shaowen Zhang

    Article first published online : 28 MAR 2007, DOI: 10.1002/qua.21343

  16. Direct dynamics study on the reaction of acetaldehyde with ozone

    Journal of Computational Chemistry

    Volume 29, Issue 2, 30 January 2008, Pages: 247–255, Jing Yang, Qian Shu Li and Shaowen Zhang

    Article first published online : 8 JUN 2007, DOI: 10.1002/jcc.20783

  17. A dual-level direct dynamics study on the hydrogen abstraction reaction of oxygen atom with methylhydrazine

    International Journal of Quantum Chemistry

    Volume 113, Issue 21, 5 November 2013, Pages: 2338–2344, Li Wang, Jinmiao Wen, Hongqing He and Jinglai Zhang

    Article first published online : 30 APR 2013, DOI: 10.1002/qua.24458

  18. 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

  19. A Quantum Mechanical Study on the Propagation Kinetics of N-methylacrylamide: Comparison With N,N-Dimethylacrylamide in Free Radical Polymerization

    Macromolecular Theory and Simulations

    Volume 24, Issue 3, May 2015, Pages: 218–231, Gülru Kayık and Nurcan Ş. Tüzün

    Article first published online : 13 JAN 2015, DOI: 10.1002/mats.201400096

  20. Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods

    Journal of Computational Chemistry

    Volume 34, Issue 2, 15 January 2013, Pages: 121–131, Yuan Liu, Jijun Zhao, Fengyu Li and Zhongfang Chen

    Article first published online : 5 SEP 2012, DOI: 10.1002/jcc.23112