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There are 7113 results for: content related to: Exchange coupling constants using density functional theory: Long-range corrected functionals

  1. Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium-copper clusters

    Journal of Computational Chemistry

    Volume 32, Issue 7, May 2011, Pages: 1241–1261, Efstathios E. Karagiannis, Christos E. Kefalidis, Ioanna Petrakopoulou and Constantinos A. Tsipis

    Article first published online : 29 NOV 2010, DOI: 10.1002/jcc.21705

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    TD-DFT benchmarks: A review

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2019–2039, Adèle D. Laurent and Denis Jacquemin

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

  3. Is the spin-orbit coupling important in the prediction of the 51V hyperfine coupling constants of VIVO2+ species? ORCA versus Gaussian performance and biological applications

    Journal of Computational Chemistry

    Volume 32, Issue 13, October 2011, Pages: 2822–2835, Giovanni Micera and Eugenio Garribba

    Article first published online : 6 JUL 2011, DOI: 10.1002/jcc.21862

  4. Quantitative cationic-activity relationships for predicting toxicity of metals

    Environmental Toxicology and Chemistry

    Volume 22, Issue 8, August 2003, Pages: 1916–1935, John D. Walker, Monica Enache and John C. Dearden

    Article first published online : 6 NOV 2009, DOI: 10.1897/02-568

  5. Structural, electronic, bonding, magnetic, and optical properties of bimetallic [RunAum]0/+ (n + m ≤ 3) clusters

    Journal of Computational Chemistry

    Volume 31, Issue 16, December 2010, Pages: 2836–2852, Dimitrios N. Garbounis, Athanassios C. Tsipis and Constantinos A. Tsipis

    Article first published online : 31 MAY 2010, DOI: 10.1002/jcc.21575

  6. Do Customs Union Members Engage in More Bilateral Trade than Free-Trade Agreement Members?

    Review of International Economics

    Volume 18, Issue 4, September 2010, Pages: 663–681, Jayjit Roy

    Article first published online : 4 AUG 2010, DOI: 10.1111/j.1467-9396.2010.00904.x

  7. Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1775–1784, M. De La Pierre, R. Orlando, L. Maschio, K. Doll, P. Ugliengo and R. Dovesi

    Article first published online : 5 APR 2011, DOI: 10.1002/jcc.21750

  8. Theoretical Electronic Circular Dichroism Spectroscopy of Large Organic and Supramolecular Systems

    Comprehensive Chiroptical Spectroscopy: Instrumentation, Methodologies, and Theoretical Simulations, Volume 1

    Lars Goerigk, Holger Kruse, Stefan Grimme, Pages: 643–673, 2012

    Published Online : 31 JAN 2012, DOI: 10.1002/9781118120187.ch22

  9. Ab-initio simulations of materials using VASP: Density-functional theory and beyond

    Journal of Computational Chemistry

    Volume 29, Issue 13, October 2008, Pages: 2044–2078, Jürgen Hafner

    Article first published online : 11 JUL 2008, DOI: 10.1002/jcc.21057

  10. Examination of a practical method for copper enrichment of euryhaline rotifers (Brachionus plicatilis) as diet of Eriocheir sinensis zoea larvae

    Aquaculture Nutrition

    Volume 19, Issue 5, October 2013, Pages: 809–817, S. Sun, L. Chen, X. Ge and J. Qin

    Article first published online : 14 FEB 2013, DOI: 10.1111/anu.12027

  11. Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 673–682, E. Fabiano, Lucian A. Constantin and F. Della Sala

    Article first published online : 12 MAR 2012, DOI: 10.1002/qua.24042

    Corrected by:

    Erratum: Erratum: Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form

    Vol. 113, Issue 10, 1600, Article first published online: 17 FEB 2013

  12. Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice

    Journal of Computational Chemistry

    Volume 32, Issue 10, 30 July 2011, Pages: 2177–2185, Frédéric Labat, Claude Pouchan, Carlo Adamo and Gustavo E. Scuseria

    Article first published online : 3 MAY 2011, DOI: 10.1002/jcc.21801

  13. Decarboxylative Cross-Coupling of Aryl Tosylates with Aromatic Carboxylate Salts

    Angewandte Chemie

    Volume 122, Issue 6, February 1, 2010, Pages: 1129–1132, Lukas J. Gooßen, Nuria Rodríguez, Paul P. Lange and Christophe Linder

    Article first published online : 29 DEC 2009, DOI: 10.1002/ange.200905953

  14. Decarboxylative Cross-Coupling of Aryl Tosylates with Aromatic Carboxylate Salts

    Angewandte Chemie International Edition

    Volume 49, Issue 6, February 1, 2010, Pages: 1111–1114, Lukas J. Gooßen, Nuria Rodríguez, Paul P. Lange and Christophe Linder

    Article first published online : 29 DEC 2009, DOI: 10.1002/anie.200905953

  15. Double-hybrid density functionals

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Lars Goerigk and Stefan Grimme

    Article first published online : 25 JUL 2014, DOI: 10.1002/wcms.1193

  16. 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

  17. 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

  18. Accurate quantum-chemical description of gold complexes with pyridine and its derivatives

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1839–1845, Doreen Mollenhauer, Johannes Flob, Hans-Ulrich Reissig, Elena Voloshina and Beate Paulus

    Article first published online : 5 APR 2011, DOI: 10.1002/jcc.21765

  19. Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study

    Journal of Computational Chemistry

    Volume 31, Issue 1, 15 January 2010, Pages: 75–83, Tamar Ansbacher, Hemant Kumar Srivastava, Jan M. L. Martin and Avital Shurki

    Article first published online : 1 MAY 2009, DOI: 10.1002/jcc.21277

  20. Copper(II) Cubane Complexes Built from Electro- and Photosensitive β-Aminovinyl Trifluoromethyl Ketone Ligands

    European Journal of Inorganic Chemistry

    Volume 2012, Issue 31, November 2012, Pages: 5058–5070, Nicolas Chopin, Guillaume Chastanet, Boris Le Guennic, Maurice Médebielle and Guillaume Pilet

    Article first published online : 12 SEP 2012, DOI: 10.1002/ejic.201200737