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There are 9330 results for: content related to: Computational study on the recombination reaction between benzyl and propargyl radicals

  1. DFT calculations on the allenyl Cope rearrangement of syn-7-allenylnorbornene: comparison with results obtained from CASSCF calculations

    Journal of Physical Organic Chemistry

    Volume 18, Issue 5, May 2005, Pages: 462–467, James A. Duncan and Marie C. Spong

    Version of Record online : 5 OCT 2004, DOI: 10.1002/poc.871

  2. Thioformaldehyde S-Methylide and Thioacetone S-Methylide: An Ab Initio MO Study of Structure and Cycloaddition Reactivity

    Chemistry - A European Journal

    Volume 9, Issue 10, May 23, 2003, Pages: 2245–2255, Reiner Sustmann, Willi Sicking and Rolf Huisgen

    Version of Record online : 16 MAY 2003, DOI: 10.1002/chem.200204658

  3. Calculations on Open-Shell Molecules: A Beginner's Guide

    Reviews in Computational Chemistry, Volume 13

    Thomas Bally, Weston Thatcher Borden, Pages: 1–97, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125908.ch1

  4. Molecular size dependent falloff rate constants for the recombination reactions of alkyl radicals with O2 and implications for simplified kinetics of alkylperoxy radicals

    International Journal of Chemical Kinetics

    Volume 44, Issue 1, January 2012, Pages: 59–74, Akira Miyoshi

    Version of Record online : 27 NOV 2011, DOI: 10.1002/kin.20623

  5. A computational investigation on the sequential rearrangement mechanism of 2-allyl-2,4,5-hexatrienaldehyde involving [1,5]-hydrogen migration and 8π-electrocyclization

    Journal of Computational Chemistry

    Volume 28, Issue 13, October 2007, Pages: 2164–2169, Yuanqiang Zhu, Yong Guo, Lidong Zhang and Daiqian Xie

    Version of Record online : 20 APR 2007, DOI: 10.1002/jcc.20714

  6. Re-examining the Mechanisms of Competing Pericyclic Reactions of 1,3,7-Octatriene

    Chemistry - A European Journal

    Volume 18, Issue 35, August 27, 2012, Pages: 11029–11035, Osvaldo Gutierrez, Jason G. Harrison, Ryan P. Pemberton and Prof. Dean J. Tantillo

    Version of Record online : 26 JUL 2012, DOI: 10.1002/chem.201201193

  7. CASPT2 investigation of ethane dissociation and methyl recombination using canonical variational transition state theory

    International Journal of Chemical Kinetics

    Volume 40, Issue 4, April 2008, Pages: 161–173, Hua Li, Bo-Zhen Chen and Ming-Bao Huang

    Version of Record online : 11 FEB 2008, DOI: 10.1002/kin.20299

  8. Detailed chemical kinetic modeling of JP-10 (exo-tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps

    International Journal of Chemical Kinetics

    Volume 44, Issue 3, March 2012, Pages: 179–193, Gregory R. Magoon, Jorge Aguilera-Iparraguirre, William H. Green, Jesse J. Lutz, Piotr Piecuch, Hsi-Wu Wong and Oluwayemisi O. Oluwole

    Version of Record online : 24 JAN 2012, DOI: 10.1002/kin.20702

  9. Calculations of the energies of the low-lying electronic states of dioxatrimethylenemethane (H2CCO2) and prediction of the negative ion photoelectron (NIPE) spectrum of its radical anion

    Journal of Physical Organic Chemistry

    Volume 30, Issue 4, April 2017, Bo Chen, David A. Hrovat and Weston Thatcher Borden

    Version of Record online : 23 JUN 2016, DOI: 10.1002/poc.3594

  10. A benchmark quantum Monte Carlo study of the ground state chromium dimer

    International Journal of Quantum Chemistry

    Volume 112, Issue 5, 5 March 2012, Pages: 1243–1255, Kenta Hongo and Ryo Maezono

    Version of Record online : 31 MAY 2011, DOI: 10.1002/qua.23113

  11. Computational study of the cooperative effects of nitrogen and silicon atoms on the singlet–triplet energy spacing in 1,3-diradicals and the reactivity of their singlet states

    Journal of Physical Organic Chemistry

    Volume 23, Issue 4, April 2010, Pages: 300–307, Takeshi Nakamura, Laura Gagliardi and Manabu Abe

    Version of Record online : 19 FEB 2010, DOI: 10.1002/poc.1643

  12. Structure and dynamics of acrolein in lowest excited 1,3(n,π*) electronic states: The quantum-chemical study

    International Journal of Quantum Chemistry

    Volume 108, Issue 14, 2008, Pages: 2719–2731, Olga S. Bokareva, Vadim A. Bataev, Vladimir I. Pupyshev and Igor A. Godunov

    Version of Record online : 14 JUL 2008, DOI: 10.1002/qua.21803

  13. Electronic Structure of N2P2 Four-Membered Rings

    ChemPhysChem

    Volume 15, Issue 8, June 6, 2014, Pages: 1599–1603, Dr. Daniel Escudero, Prof. Antonio Frontera and Prof. Dr. Rainer Streubel

    Version of Record online : 5 MAR 2014, DOI: 10.1002/cphc.201301233

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    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Version of Record online : 22 OCT 2014, DOI: 10.1002/qua.24808

  15. Quantum chemical/vRRKM study on the thermal decomposition of cyclopentadiene

    International Journal of Chemical Kinetics

    Volume 36, Issue 3, March 2004, Pages: 139–151, I. V. Tokmakov, L. V. Moskaleva and M. C. Lin

    Version of Record online : 6 JAN 2004, DOI: 10.1002/kin.10180

  16. Computational studies on the dimers and the thermal dimerization of norbornadiene

    Journal of Computational Chemistry

    Volume 29, Issue 8, June 2008, Pages: 1250–1258, Yong Wu, Ying Xue and Chan Kyung Kim

    Version of Record online : 11 DEC 2007, DOI: 10.1002/jcc.20887

  17. Remote substituent effects on gas-phase homolytic Fe–O and Fe–S bond energies of p-G-C6H4OFe(CO)2(η5-C5H5) and p-G-C6H4SFe(CO)2(η5-C5H5) studied using Hartree–Fock and density functional theory methods

    Journal of Physical Organic Chemistry

    Volume 26, Issue 8, August 2013, Pages: 664–674, Qing Zeng, Zucheng Li, Ling Dong, Daxiong Han, Rufeng Wang, Xiangri Li and Genben Bai

    Version of Record online : 8 JUL 2013, DOI: 10.1002/poc.3152

  18. The bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory

    Journal of Computational Chemistry

    Volume 33, Issue 5, 15 February 2012, Pages: 537–549, Hua Dong, Bo-Zhen Chen, Ming-Bao Huang and Roland Lindh

    Version of Record online : 16 DEC 2011, DOI: 10.1002/jcc.22889

  19. Mechanism of the Forbidden [3s,5s]-Sigmatropic Shift: Orbital Symmetry Influences Stepwise Mechanisms Involving Diradical Intermediates

    Chemistry - A European Journal

    Volume 8, Issue 6, March 15, 2002, Pages: 1290–1299, Andrew G. Leach, Saron Catak and K. N. Houk

    Version of Record online : 6 MAR 2002, DOI: 10.1002/1521-3765(20020315)8:6<1290::AID-CHEM1290>3.0.CO;2-K

  20. Ni Dithiolenes – A Theoretical Study on Structure–Property Relationships

    European Journal of Inorganic Chemistry

    Volume 2013, Issue 27, September 2013, Pages: 4839–4850, Aggelos Avramopoulos, Heribert Reis, George A. Mousdis and Manthos G. Papadopoulos

    Version of Record online : 24 JUL 2013, DOI: 10.1002/ejic.201300534