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There are 12689 results for: content related to: Infrared Spectra of Cyanoacetaldehyde (NCCH 2 CHO): A Potential Prebiotic Compound of Astrochemical Interest

  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

    Version of Record online : 4 FEB 2015, DOI: 10.1002/kin.20905

  2. 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

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

  3. 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

    Version of Record online : 28 MAY 2013, DOI: 10.1002/poc.3140

  4. 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

    Version of Record online : 12 JUL 2012, DOI: 10.1002/qua.24249

  5. 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

    Version of Record online : 20 OCT 2011, DOI: 10.1002/qua.23182

  6. 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

    Version of Record online : 5 DEC 2001, DOI: 10.1002/qua.10020

  7. Ab initio determination of the proton affinities of small neutral and anionic molecules

    Journal of Computational Chemistry

    Volume 7, Issue 3, June 1986, Pages: 321–333, D. J. Defrees and A. D. McLean

    Version of Record online : 1 SEP 2004, DOI: 10.1002/jcc.540070309

  8. Transition structures and reaction barriers in the styrene–acrylonitrile copolymerization system according to quantum mechanical calculations

    Journal of Polymer Science Part A: Polymer Chemistry

    Volume 43, Issue 9, 1 May 2005, Pages: 1827–1844, Andrzej Kaim and Elżbieta Megiel

    Version of Record online : 15 MAR 2005, DOI: 10.1002/pola.20652

  9. 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

    Version of Record online : 27 MAR 2009, DOI: 10.1002/cphc.200800719

  10. N[BOND]H and N[BOND]Cl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data

    International Journal of Quantum Chemistry

    Volume 112, Issue 8, 15 April 2012, Pages: 1862–1878, Robert J. O'reilly, Amir Karton and Leo Radom

    Version of Record online : 8 AUG 2011, DOI: 10.1002/qua.23210

  11. Comparative theoretical investigation of the formation of DNA interstrand crosslinks induced by two kinds of N-nitroso compounds: nitrosoureas and nitrosamines

    Journal of Physical Organic Chemistry

    Volume 25, Issue 12, December 2012, Pages: 1153–1167, Lijiao Zhao, Xinyan Ma and Rugang Zhong

    Version of Record online : 12 JUN 2012, DOI: 10.1002/poc.2970

  12. Theoretical Study of Reactions between Oxygen-Centered Radicals (OH and SO4•—) and Vinyl Monomers in Aqueous Phase

    Macromolecular Theory and Simulations

    Volume 25, Issue 5, September 2016, Pages: 475–481, Julibeth M. Martinez-De la Hoz, Ivan A. Konstantinov, Steven G. Arturo and Gary Dombrowski

    Version of Record online : 14 JUL 2016, DOI: 10.1002/mats.201600023

  13. Anharmonic Effect of the Unimolecular Dissociation of HFCO and DFCO

    Journal of the Chinese Chemical Society

    Volume 62, Issue 7, July 2015, Pages: 582–591, Jingjun Zhong, Weiwen Wang, Qian Li, Wenwen Xia, Ying Shao, Li Yao and S. H. Lin

    Version of Record online : 12 JUN 2015, DOI: 10.1002/jccs.201400127

  14. 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

    Version of Record online : 5 JUN 2012, DOI: 10.1002/qua.24165

  15. Theoretical Study of Nucleophilic Identity Substitution Reactions at Nitrogen, Silicon and Phosphorus versus Carbon: Reaction Pathways, Energy Barrier, Inversion and Retention Mechanisms

    Journal of the Chinese Chemical Society

    Volume 60, Issue 3, March 2013, Pages: 327–338, Yan-Li Ding, Ji-Rong Mu and Li-Dong Gong

    Version of Record online : 10 DEC 2012, DOI: 10.1002/jccs.201100750

  16. Rearrangements in Model Peptide-Type Radicals via Intramolecular Hydrogen-Atom Transfer

    Helvetica Chimica Acta

    Volume 89, Issue 10, October 2006, Pages: 2254–2272, Damian Moran, Rebecca Jacob, Geoffrey P. F. Wood, Michelle L. Coote, Michael J. Davies, Richard A. J. O'Hair, Christopher J. Easton and Leo Radom

    Version of Record online : 25 OCT 2006, DOI: 10.1002/hlca.200690210

  17. 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

    Version of Record online : 1 NOV 2004, DOI: 10.1002/qua.20281

  18. Theoretical Investigation of Carbon–Sulfur Triple Bonds

    Chemistry - A European Journal

    Volume 17, Issue 6, February 7, 2011, Pages: 1979–1987, Dr. Pablo A. Denis and Dr. Federico Iribarne

    Version of Record online : 12 JAN 2011, DOI: 10.1002/chem.201002840

  19. Transition states for deactivation reactions in the modeled 2,2,6,6-tetramethyl-1-piperidinyloxy-mediated free-radical polymerization of acrylonitrile

    Journal of Polymer Science Part A: Polymer Chemistry

    Volume 44, Issue 2, 15 January 2006, Pages: 914–927, Andrzej Kaim and Elżbieta Megiel

    Version of Record online : 2 DEC 2005, DOI: 10.1002/pola.21203

  20. High-level ab initio versus DFT calculations on (H2O2)2 and H2O2–H2O complexes as prototypes of multiple hydrogen bond systems

    Journal of Computational Chemistry

    Volume 18, Issue 9, 15 July 1997, Pages: 1124–1135, Leticia González, Otilia Mó and Manuel Yáñez

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(19970715)18:9<1124::AID-JCC2>3.0.CO;2-T