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There are 10080 results for: content related to: An assessment of pure, hybrid, meta, and hybrid-meta GGA density functional theory methods for open-shell systems: The case of the nonheme iron enzyme 8R–LOX

  1. 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

  2. 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

  3. 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

  4. Computational Nanochemistry Study of the Molecular Structure, Spectra and Chemical Reactivity Properties of the BFPF Green Fluorescent Protein Chromophore

    Biosensors Nanotechnology

    Ashutosh Tiwari, Anthony P.F. Turner, Pages: 199–238, 2014

    Published Online : 4 JUL 2014, DOI: 10.1002/9781118773826.ch7

  5. 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

  6. 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

  7. 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

  8. Theoretical study of free and encapsulated carboxylic acid and amide dimers

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 734–739, Demeter Tzeli, Ioannis D. Petsalakis, Giannoula Theodorakopoulos, Dariush Ajami and Julius Rebek Jr

    Article first published online : 29 MAR 2012, DOI: 10.1002/qua.24062

  9. The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study

    Journal of Computational Chemistry

    Volume 32, Issue 7, May 2011, Pages: 1217–1227, Adélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig and Hans Lischka

    Article first published online : 29 NOV 2010, DOI: 10.1002/jcc.21702

  10. Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodology

    Journal of Computational Chemistry

    Volume 33, Issue 32, 15 December 2012, Pages: 2590–2601, Amanda G. Riojas, Joshua R. John, T. Gavin Williams and Angela K. Wilson

    Article first published online : 1 SEP 2012, DOI: 10.1002/jcc.23102

  11. Computational Study of Cage Like (ZnO)12 Cluster Using Hybrid and Hybrid Meta Functionals

    Journal of the Chinese Chemical Society

    Volume 60, Issue 8, August 2013, Pages: 1082–1091, Manuel Alberto Flores-Hidalgo, Daniel Glossman-Mitnik, D. H. Galvan and Diana Barraza-Jimenez

    Article first published online : 2 APR 2013, DOI: 10.1002/jccs.201200439

  12. A theoretical analysis of substituted aromatic compounds

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1171–1179, Manikanthan Bhavaraju and Steven R. Gwaltney

    Article first published online : 22 JUN 2012, DOI: 10.1002/qua.24231

  13. Molecular cloud distance determination from deep NIR survey extinction measurements

    Monthly Notices of the Royal Astronomical Society

    Volume 407, Issue 2, September 2010, Pages: 923–936, J. J. Stead and M. G. Hoare

    Article first published online : 15 JUL 2010, DOI: 10.1111/j.1365-2966.2010.17014.x

  14. You have full text access to this OnlineOpen article
    Synthesis, Spectroscopy, and Computational Analysis of Photoluminescent Bis(aminophenyl)-Substituted Thiophene Derivatives

    ChemPhysChem

    Volume 14, Issue 5, April 2, 2013, Pages: 1016–1024, Daniel Lumpi, Dr. Ernst Horkel, Dr. Felix Plasser, Prof. Dr. Hans Lischka and Prof. Dr. Johannes Fröhlich

    Article first published online : 26 FEB 2013, DOI: 10.1002/cphc.201201006

  15. How Well Can DFT Reproduce Key Interactions in Ziegler–Natta Systems?

    Macromolecular Chemistry and Physics

    Volume 214, Issue 17, September 12, 2013, Pages: 1980–1989, Andrea Correa, Naeimeh Bahri-Laleh and Luigi Cavallo

    Article first published online : 8 AUG 2013, DOI: 10.1002/macp.201300248

  16. Influences of dispersion and long-range corrections on molecular structures of three types of lithium phthalocyanine dimer

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 272–276, Michinori Sumimoto, Yukio Kawashima, Daisuke Yokogawa, Kenji Hori and Hitoshi Fujimoto

    Article first published online : 19 MAR 2012, DOI: 10.1002/qua.24072

  17. A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1519–1527, Joshua A. Plumley and J. J. Dannenberg

    Article first published online : 15 FEB 2011, DOI: 10.1002/jcc.21729

  18. Description of the Tautomerism in Some Azonaphthols

    Journal of Physical Organic Chemistry

    Volume 26, Issue 8, August 2013, Pages: 643–652, Susumu Kawauchi and Liudmil Antonov

    Article first published online : 12 JUN 2013, DOI: 10.1002/poc.3143

  19. 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

  20. 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