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There are 5162 results for: content related to: Theoretical study of free and encapsulated carboxylic acid and amide dimers

  1. Buckycatcher polymer versus fullerene-buckycatcher complex: Which is stronger?

    International Journal of Quantum Chemistry

    Volume 115, Issue 23, December 5, 2015, Pages: 1668–1672, Pablo A. Denis and Federico Iribarne

    Version of Record online : 21 SEP 2015, DOI: 10.1002/qua.25004

  2. Hairpin formation promoted by the heterochiral dinipecotic acid segment: A DFT study

    Biopolymers

    Volume 103, Issue 11, November 2015, Pages: 609–617, Young Kee Kang and Hae Sook Park

    Version of Record online : 22 AUG 2015, DOI: 10.1002/bip.22687

  3. 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

    Version of Record online : 7 JUN 2012, DOI: 10.1002/jcc.23030

  4. 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

    Version of Record online : 25 JUN 2012, DOI: 10.1002/jcc.23052

  5. 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

    Version of Record online : 19 NOV 2012, DOI: 10.1002/pola.26445

  6. 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

    Version of Record online : 17 MAY 2012, DOI: 10.1002/bip.22054

  7. 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

    Version of Record online : 31 MAY 2011, DOI: 10.1002/qua.23147

  8. 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

    Version of Record online : 21 JUN 2013, DOI: 10.1002/chem.201300008

  9. Reaction of OH radical and ozone with methyl salicylate – a DFT study

    Journal of Physical Organic Chemistry

    Volume 28, Issue 8, August 2015, Pages: 542–553, A. Mano Priya and Lakshmipathi Senthilkumar

    Version of Record online : 10 APR 2015, DOI: 10.1002/poc.3447

  10. 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

    Version of Record online : 5 SEP 2012, DOI: 10.1002/jcc.23112

  11. 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

    Version of Record online : 15 FEB 2011, DOI: 10.1002/jcc.21733

  12. Strength of CH···π interactions in the C-terminal subdomain of villin headpiece

    Biopolymers

    Volume 97, Issue 10, October 2012, Pages: 778–788, Young Kee Kang and Byung Jin Byun

    Version of Record online : 13 JUL 2012, DOI: 10.1002/bip.22062

  13. A DFT study of hydride transfers to the carbonyl oxygen of DDQ

    International Journal of Quantum Chemistry

    Volume 115, Issue 21, November 5, 2015, Pages: 1533–1542, Shinichi Yamabe, Shoko Yamazaki and Shigeyoshi Sakaki

    Version of Record online : 25 JUN 2015, DOI: 10.1002/qua.24967

  14. Theoretical study on the degradation mechanism of methamidophos and chloramine phosphorus with OH radicals

    International Journal of Quantum Chemistry

    Volume 115, Issue 17, September 5, 2015, Pages: 1187–1193, Shengmin Sun, Kun Zhang, Yang Lu, Ping Liu and Hui Zhang

    Version of Record online : 4 JUN 2015, DOI: 10.1002/qua.24949

  15. 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

    Version of Record online : 16 JUN 2010, DOI: 10.1002/jcc.21587

  16. Computationally designed β-turn foldamers of γ-peptides based on 2-(aminomethyl)cyclohexanecarboxylic acid

    Biopolymers

    Volume 97, Issue 12, December 2012, Pages: 1018–1025, Young Kee Kang, and Byung Jin Byun

    Version of Record online : 17 SEP 2012, DOI: 10.1002/bip.22119

  17. 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

    Version of Record online : 23 APR 2012, DOI: 10.1002/jcc.22981

  18. 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

    Version of Record online : 22 AUG 2014, DOI: 10.1002/bip.22507

  19. Steric Control in the π-Dimerization of Oligothiophene Radical Cations Annelated with Bicyclo[2.2.2]octene Units

    Chemistry - A European Journal

    Volume 19, Issue 17, April 22, 2013, Pages: 5457–5467, Masaki Tateno, Dr. Masayoshi Takase, Prof. Masahiko Iyoda, Prof. Koichi Komatsu and Prof. Tohru Nishinaga

    Version of Record online : 28 FEB 2013, DOI: 10.1002/chem.201204332

  20. Interaction and protection mechanism between li@C60 and nucleic acid bases (NABs): Performance of PM6-DH2 on noncovalent interaction of NABs-Li@C60

    Journal of Computational Chemistry

    Volume 33, Issue 5, 15 February 2012, Pages: 490–501, Wenming Sun, Yuxiang Bu and Yixuan Wang

    Version of Record online : 13 DEC 2011, DOI: 10.1002/jcc.22881