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There are 3638 results for: content related to: DFT calculations of the redox potentials for the nitrosyl complexes [Fe 2 (μ-RS) 2 (NO) 4 ] with R = alkyl

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    TD-DFT benchmarks: A review

    International Journal of Quantum Chemistry

    Adèle D. Laurent and Denis Jacquemin

    Article first published online : 9 APR 2013, DOI: 10.1002/qua.24438

  2. Accurate Computation of Structures and Strain Energies of Cyclophanes with Modern DFT Methods

    Israel Journal of Chemistry

    Volume 52, Issue 1-2, February 2012, Pages: 180–192, Stefan Grimme and Christian Mück-Lichtenfeld

    Article first published online : 17 FEB 2012, DOI: 10.1002/ijch.201100099

  3. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

    Journal of Computational Chemistry

    Volume 28, Issue 2, 30 January 2007, Pages: 555–569, Petr Jurečka, Jiří Černý, Pavel Hobza and Dennis R. Salahub

    Article first published online : 21 DEC 2006, DOI: 10.1002/jcc.20570

  4. Probing the electronic structure, chemical bonding, and excitation spectra of [CuE]+/0/− (E = 14 group element) diatomics employing DFT and ab initio methods

    Journal of Computational Chemistry

    Volume 33, Issue 29, 5 November 2012, Pages: 2318–2331, Athanassios C. Tsipis and Dimitrios N. Gkarmpounis

    Article first published online : 24 JUL 2012, DOI: 10.1002/jcc.23065

  5. Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

    Chemistry - A European Journal

    Volume 18, Issue 32, August 6, 2012, Pages: 9955–9964, Prof. Dr. Stefan Grimme

    Article first published online : 10 JUL 2012, DOI: 10.1002/chem.201200497

  6. Bonding of Gold with Unsaturated Species

    ChemPhysChem

    Volume 13, Issue 8, June 4, 2012, Pages: 2090–2096, Dr. Paola Nava, Dr. Denis Hagebaum-Reignier and Prof. Stéphane Humbel

    Article first published online : 13 APR 2012, DOI: 10.1002/cphc.201101065

  7. Assessment of density functional methods for reaction energetics: Iridium-catalyzed water oxidation as case study

    Journal of Computational Chemistry

    Volume 34, Issue 10, 5 April 2013, Pages: 870–878, Andranik Kazaryan and Evert Jan Baerends

    Article first published online : 30 DEC 2012, DOI: 10.1002/jcc.23212

  8. Meta-GGA calculation of the electronic structure of group III–V nitrides

    physica status solidi (b)

    Volume 243, Issue 7, June 2006, Pages: 1577–1582, F. Litimein, B. Bouhafs, G. Nouet and P. Ruterana

    Article first published online : 6 JUN 2006, DOI: 10.1002/pssb.200565338

  9. Atomistic insight into chondroitin-6-sulfate glycosaminoglycan chain through quantum mechanics calculations and molecular dynamics simulation

    Journal of Computational Chemistry

    Volume 31, Issue 8, June 2010, Pages: 1670–1680, G. Cilpa, M. T. Hyvönen, A. Koivuniemi and M.-L. Riekkola

    Article first published online : 19 JAN 2010, DOI: 10.1002/jcc.21453

  10. 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

    Article first published online : 16 MAY 2005, DOI: 10.1002/qua.20644

  11. Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

    Journal of Computational Chemistry

    Volume 34, Issue 12, 5 May 2013, Pages: 987–1004, Karina Kornobis, Neeraj Kumar, Piotr Lodowski, Maria Jaworska, Piotr Piecuch, Jesse J. Lutz, Bryan M. Wong and Pawel M. Kozlowski

    Article first published online : 19 JAN 2013, DOI: 10.1002/jcc.23204

  12. MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration

    ChemPhysChem

    Volume 14, Issue 4, March 18, 2013, Pages: 698–707, Robert Sedlak, Prof. Kevin E. Riley, Dr. Jan Řezáč, Dr. Michal Pitoňák and Prof. Pavel Hobza

    Article first published online : 11 JAN 2013, DOI: 10.1002/cphc.201200850

  13. 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

  14. 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

  15. Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies

    Journal of Computational Chemistry

    Volume 34, Issue 14, 30 May 2013, Pages: 1218–1225, Yutaka Imamura, Rie Kobayashi and Hiromi Nakai

    Article first published online : 13 FEB 2013, DOI: 10.1002/jcc.23243

  16. Accurate Prediction of Au[BOND]P Bond Strengths by Density Functional Theory Methods

    Chinese Journal of Chemistry

    Volume 31, Issue 2, February, 2013, Pages: 200–208, Haizhu Yu, Dingjia Liu, Zhimin Dang, Dongrui Wang and Yao Fu

    Article first published online : 30 OCT 2012, DOI: 10.1002/cjoc.201200753

  17. 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

    Article first published online : 12 FEB 2013, DOI: 10.1002/qua.24406

  18. You have full text access to this OnlineOpen article
    The family of terpene synthases in plants: a mid-size family of genes for specialized metabolism that is highly diversified throughout the kingdom

    The Plant Journal

    Volume 66, Issue 1, April 2011, Pages: 212–229, Feng Chen, Dorothea Tholl, Jörg Bohlmann and Eran Pichersky

    Article first published online : 28 MAR 2011, DOI: 10.1111/j.1365-313X.2011.04520.x

  19. Is Charter School Competition in California Improving the Performance of Traditional Public Schools?

    Public Administration Review

    Volume 69, Issue 5, September/October 2009, Pages: 831–845, Ron Zimmer and Richard Buddin

    Article first published online : 24 AUG 2009, DOI: 10.1111/j.1540-6210.2009.02033.x

  20. Comment on: “On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions” by H. Jacobsen and L. Cavallo

    ChemPhysChem

    Volume 13, Issue 6, April 23, 2012, Pages: 1407–1409, Prof. Stefan Grimme

    Article first published online : 20 MAR 2012, DOI: 10.1002/cphc.201200094

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