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There are 12416 results for: content related to: Analysis of the performance of DFT functionals in the study of light emission by oxyluciferin analogs

  1. Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes

    Journal of Computational Chemistry

    Volume 30, Issue 16, December 2009, Pages: 2752–2763, Sérgio F. Sousa, Emanuela S. Carvalho, Diana M. Ferreira, Isabel S. Tavares, Pedro A. Fernandes, Maria João Ramos and JosÉ A. N. F. Gomes

    Version of Record online : 27 APR 2009, DOI: 10.1002/jcc.21304

  2. 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

  3. Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes

    Journal of Computational Chemistry

    Volume 34, Issue 24, 15 September 2013, Pages: 2079–2090, Sérgio F. Sousa, Gaspar R. P. Pinto, António J. M. Ribeiro, João T. S. Coimbra, Pedro A. Fernandes and Maria João Ramos

    Version of Record online : 25 JUN 2013, DOI: 10.1002/jcc.23349

  4. Assessing the performance of density functional theory for the dynamic polarizabilities of amino acids: Treatment of correlation and role of exact exchange

    International Journal of Quantum Chemistry

    Volume 113, Issue 13, 5 July 2013, Pages: 1803–1811, Mojtaba Alipour and Afshan Mohajeri

    Version of Record online : 12 FEB 2013, DOI: 10.1002/qua.24406

  5. Benchmarking of density functionals for the kinetics and thermodynamics of the hydrolysis of glycosidic bonds catalyzed by glycosidases

    International Journal of Quantum Chemistry

    Andreia T. Pereira, António J. M. Ribeiro, Pedro A. Fernandes and Maria J. Ramos

    Version of Record online : 31 MAY 2017, DOI: 10.1002/qua.25409

  6. Scrutinizing “Invisible” astatine: A challenge for modern density functionals

    Journal of Computational Chemistry

    Volume 37, Issue 15, June 5, 2016, Pages: 1345–1354, Dumitru-Claudiu Sergentu, Grégoire David, Gilles Montavon, Rémi Maurice and Nicolas Galland

    Version of Record online : 5 APR 2016, DOI: 10.1002/jcc.24326

  7. You have free access to this content
    Persistence of autoreactive myelin oligodendrocyte glycoprotein (MOG)-specific T cell repertoires in MOG-expressing mice

    European Journal of Immunology

    Volume 36, Issue 3, March 2006, Pages: 533–543, Nicolas Fazilleau, Cécile Delarasse, Claire H. Sweenie, Stephen M. Anderton, Simon Fillatreau, François A. Lemonnier, Danielle Pham-Dinh and Jean M. Kanellopoulos

    Version of Record online : 28 FEB 2006, DOI: 10.1002/eji.200535021

  8. 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

    Version of Record online : 8 AUG 2013, DOI: 10.1002/macp.201300248

  9. Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods

    Journal of Computational Chemistry

    Volume 28, Issue 9, 15 July 2007, Pages: 1551–1560, Marcel Swart, Miquel Solà and F. Matthias Bickelhaupt

    Version of Record online : 6 MAR 2007, DOI: 10.1002/jcc.20653

  10. You have full text access to this OnlineOpen article
    The bromodomain interaction module

    FEBS Letters

    Volume 586, Issue 17, August 14, 2012, Pages: 2692–2704, Panagis Filippakopoulos and Stefan Knapp

    Version of Record online : 3 MAY 2012, DOI: 10.1016/j.febslet.2012.04.045

  11. You have free access to this content
    Evolutionary reshuffling in the Errantivirus lineage Elbe within the Beta vulgaris genome

    The Plant Journal

    Volume 72, Issue 4, November 2012, Pages: 636–651, Cora Wollrab, Tony Heitkam, Daniela Holtgräwe, Bernd Weisshaar, André E. Minoche, Juliane C. Dohm, Heinz Himmelbauer and Thomas Schmidt

    Version of Record online : 24 SEP 2012, DOI: 10.1111/j.1365-313X.2012.05107.x

  12. Brick by brick computation of the gibbs free energy of reaction in solution using quantum chemistry and COSMO-RS

    AIChE Journal

    Arnim Hellweg and Frank Eckert

    Version of Record online : 5 APR 2017, DOI: 10.1002/aic.15716

  13. Assessment of the performance of density-functional methods for calculations on iron porphyrins and related compounds

    Journal of Computational Chemistry

    Volume 27, Issue 13, October 2006, Pages: 1577–1592, Meng-Sheng Liao, John D. Watts and Ming-Ju Huang

    Version of Record online : 25 JUL 2006, DOI: 10.1002/jcc.20458

  14. Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

    International Journal of Quantum Chemistry

    Volume 104, Issue 5, 2005, Pages: 830–845, A. Daniel Boese, Wim Klopper and Jan M. L. Martin

    Version of Record online : 16 MAY 2005, DOI: 10.1002/qua.20644

  15. Comparative Sequences of Canine and Feline Endothelin-1

    Veterinary Clinical Pathology

    Volume 32, Issue 4, December 2003, Pages: 188–194, Alexander W. Biondo, Charles E. Wiedmeyer, David D. Sisson and Philip F. Solter

    Version of Record online : 5 MAR 2008, DOI: 10.1111/j.1939-165X.2003.tb00334.x

  16. Photomagnetic and nonlinear optical properties in cis-trans green fluoroprotein chromophore coupled Bis-imino nitroxide diradicals

    International Journal of Quantum Chemistry

    Volume 115, Issue 21, November 5, 2015, Pages: 1561–1572, Debojit Bhattacharya, Suranjan Shil, Anirban Misra, Laimutis Bytautas and Douglas J. Klein

    Version of Record online : 22 JUL 2015, DOI: 10.1002/qua.24981

  17. Density functional theory with London dispersion corrections

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 2, March/April 2011, Pages: 211–228, Stefan Grimme

    Version of Record online : 16 MAR 2011, DOI: 10.1002/wcms.30

  18. Expression of a recombinant elastin-like protein in pichia pastoris

    Biotechnology Progress

    Volume 25, Issue 6, November/December 2009, Pages: 1810–1818, Rory E. Sallach, Vincent P. Conticello and Elliot L. Chaikof

    Version of Record online : 13 OCT 2009, DOI: 10.1002/btpr.208

  19. Complex regulatory network encompassing the Csr, c-di-GMP and motility systems of Salmonella Typhimurium

    Environmental Microbiology

    Volume 12, Issue 2, February 2010, Pages: 524–540, Kristina Jonas, Adrianne N. Edwards, Irfan Ahmad, Tony Romeo, Ute Römling and Öjar Melefors

    Version of Record online : 17 NOV 2009, DOI: 10.1111/j.1462-2920.2009.02097.x

  20. How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder

    Journal of Computational Chemistry

    Volume 38, Issue 6, March 5, 2017, Pages: 370–382, Amir Karton

    Version of Record online : 17 NOV 2016, DOI: 10.1002/jcc.24669