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There are 6538 results for: content related to: Theoretical study of free and encapsulated carboxylic acid and amide dimers

  1. 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

  2. Theoretical study on the reaction of butadiynyl radical (C4H) with ethylene (C2H4) to form C6H4 and H

    International Journal of Quantum Chemistry

    Volume 112, Issue 8, 15 April 2012, Pages: 1913–1925, Joonghan Kim and Hyotcherl Ihee

    Article first published online : 31 MAY 2011, DOI: 10.1002/qua.23147

  3. 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

    Article first published online : 8 AUG 2011, DOI: 10.1002/qua.23210

  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. Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution

    Journal of Computational Chemistry

    Volume 33, Issue 24, 15 September 2012, Pages: 1948–1959, Conchín Meliá, Silvia Ferrer, Vicent Moliner, Iñaki Tuñón and Juan Bertrán

    Article first published online : 7 JUN 2012, DOI: 10.1002/jcc.23030

  6. Kinetics for the hydrogen-abstraction of CH4 with NO2

    Journal of Computational Chemistry

    Volume 33, Issue 23, 5 September 2012, Pages: 1870–1879, Yulei Guan and Bolun Yang

    Article first published online : 23 MAY 2012, DOI: 10.1002/jcc.23020

  7. XO: An extended ONIOM method for accurate and efficient modeling of large systems

    Journal of Computational Chemistry

    Volume 33, Issue 27, 15 October 2012, Pages: 2142–2160, Wenping Guo, Anan Wu, Igor Ying Zhang and Xin Xu

    Article first published online : 5 JUL 2012, DOI: 10.1002/jcc.23051

  8. A computational study on the reactivity enhancement in the free radical polymerization of alkyl α-hydroxymethacrylate and acrylate derivatives

    Journal of Polymer Science Part A: Polymer Chemistry

    Volume 51, Issue 4, 15 February 2013, Pages: 880–889, Özlem Karahan, Viktorya Aviyente, Duygu Avci, Hester Zijlstra and F. Matthias Bickelhaupt

    Article first published online : 19 NOV 2012, DOI: 10.1002/pola.26445

  9. The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines

    Journal of Computational Chemistry

    Volume 33, Issue 19, 15 July 2012, Pages: 1587–1593, Jing Wang, Jiande Gu and Jerzy Leszczynski

    Article first published online : 19 APR 2012, DOI: 10.1002/jcc.22991

  10. The shape of gaseous n-butylbenzene: Assessment of computational methods and comparison with experiments

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1550–1560, Stéphanie Halbert, Carine Clavaguéra and Guy Bouchoux

    Article first published online : 15 FEB 2011, DOI: 10.1002/jcc.21733

  11. Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptides

    Journal of Computational Chemistry

    Volume 31, Issue 16, December 2010, Pages: 2915–2923, Young Kee Kang and Byung Jin Byun

    Article first published online : 16 JUN 2010, DOI: 10.1002/jcc.21587

  12. Interaction between alkyl radicals and single wall carbon nanotubes

    Journal of Computational Chemistry

    Volume 33, Issue 17, 30 June 2012, Pages: 1511–1516, Pablo A. Denis

    Article first published online : 23 APR 2012, DOI: 10.1002/jcc.22981

  13. DNA base stacking: The stacked uracil/uracil and thymine/thymine minima

    Journal of Computational Chemistry

    Volume 33, Issue 27, 15 October 2012, Pages: 2161–2172, Ruairidh S. Hunter and Tanja van Mourik

    Article first published online : 25 JUN 2012, DOI: 10.1002/jcc.23052

  14. Prediction of conformational population of large cycloalkanes using ab initio correlated methods: Cycloundecane, cyclododecane, and cyclotridecane

    International Journal of Quantum Chemistry

    Volume 112, Issue 19, 5 October 2012, Pages: 3188–3197, Hélio F. Dos Santos, Mauro L. Franco, Mateus F. Venâncio, Dalva E. C. Ferreira, Cleber P. A. Anconi, Willian R. Rocha and Wagner B. De Almeida

    Article first published online : 13 APR 2012, DOI: 10.1002/qua.24119

  15. Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results?

    Journal of Computational Chemistry

    Volume 34, Issue 7, 15 March 2013, Pages: 558–565, Shelley A. Smith, Karen E. Hand, Melissa L. Love, Glake Hill and David H. Magers

    Article first published online : 29 OCT 2012, DOI: 10.1002/jcc.23165

  16. Conformational preferences of 4-chloroproline residues

    Biopolymers

    Volume 97, Issue 8, August 2012, Pages: 629–641, Hae Sook Park, Byung Jin Byun, Daisuke Motooka, Kazuki Kawahara, Masamitsu Doi, Takashi Nakazawa, Yuji Kobayashi and Young Kee Kang

    Article first published online : 17 MAY 2012, DOI: 10.1002/bip.22054

  17. Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid

    Journal of Polymer Science Part A: Polymer Chemistry

    Volume 51, Issue 9, 1 May 2013, Pages: 2024–2034, Isa. Degirmenci, Tugba Furuncuoglu Ozaltın, Ozlem Karahan, Veronique Van Speybroeck, Michel. Waroquier and Viktorya Aviyente

    Article first published online : 20 FEB 2013, DOI: 10.1002/pola.26589

  18. Aromaticity Effects on the Profiles of the Lowest Triplet-State Potential-Energy Surfaces for Rotation about the C[DOUBLE BOND]C Bonds of Olefins with Five-Membered Ring Substituents: An Example of the Impact of Baird’s Rule

    Chemistry - A European Journal

    Volume 19, Issue 32, August 5, 2013, Pages: 10698–10707, Dr. Jun Zhu , Dr. Heather A. Fogarty, Dr. Helene Möllerstedt, Dr. Maria Brink and Dr. Henrik Ottosson

    Article first published online : 21 JUN 2013, DOI: 10.1002/chem.201300008

  19. Influence of substituents on conformational preferences of helix foldamers of γ-dipeptides

    Biopolymers

    Volume 101, Issue 11, November 2014, Pages: 1077–1087, Young Kee Kang and In Kee Yoo

    Article first published online : 22 AUG 2014, DOI: 10.1002/bip.22507

  20. Microsolvation of DMSO: Density functional study on the structure and polaraizabilities

    International Journal of Quantum Chemistry

    Volume 112, Issue 13, 5 July 2012, Pages: 2599–2606, Natarajan Sathiyamoorthy Venkataramanan

    Article first published online : 29 DEC 2011, DOI: 10.1002/qua.23289