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There are 6990643 results for: content related to: Density-Functional and ab initio computational studies of palladium clusters

  1. Density functional study of atomic electron affinities using a nonlocal exchange and a local correlation functional

    International Journal of Quantum Chemistry

    Volume 61, Issue 2, 1997, Pages: 253–261, N. A. Cordero and J. A. Alonso

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)61:2<253::AID-QUA7>3.0.CO;2-V

  2. Density functional theory and the band gap problem

    International Journal of Quantum Chemistry

    Volume 28, Issue S19, 18/23 March 1985, Pages: 497–523, John P. Perdew

    Article first published online : 19 JUN 2009, DOI: 10.1002/qua.560280846

  3. Electronic structure calculations of 1,3-dipolar cycloadditions using density functional and Hartree–Fock methods

    International Journal of Quantum Chemistry

    Volume 49, Issue 4, 5 February 1994, Pages: 511–526, Carlos Sosa, Jan Andzelm, Chengteh Lee, James F. Blake, B. L. Chenard and Todd W. Butler

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560490414

  4. On-top pair-density interpretation of spin density functional theory, with applications to magnetism

    International Journal of Quantum Chemistry

    Volume 61, Issue 2, 1997, Pages: 197–205, John P. Perdew, Matthias Ernzerhof, Kieron Burke and Andreas Savin

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)61:2<197::AID-QUA2>3.0.CO;2-R

  5. You have full text access to this OnlineOpen article
    Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts

    ChemistryOpen

    Volume 2, Issue 3, June 2013, Pages: 115–124, Marc Steinmetz and Stefan Grimme

    Article first published online : 3 JUN 2013, DOI: 10.1002/open.201300012

  6. Quantifying the usefulness of PD biomarkers in Phase 2 screening trials of oncology drugs

    Statistics in Medicine

    Volume 27, Issue 24, 30 October 2008, Pages: 4928–4938, Eric Holmgren

    Article first published online : 10 JUL 2008, DOI: 10.1002/sim.3351

  7. Virial exchange–correlation energy density in Hooke's atom

    International Journal of Quantum Chemistry

    Volume 69, Issue 4, 1998, Pages: 533–540, Kin-Chung Lam, Federico G. Cruz and Kieron Burke

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)69:4<533::AID-QUA10>3.0.CO;2-0

  8. Quantum-Mechanical interpretation of the local many-body potential of density-functional theory

    International Journal of Quantum Chemistry

    Volume 38, Issue S24, 17/24 March 1990, Pages: 569–584, Viraht Sahni and Manoj K. Harbola

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560382456

  9. Attempts toward a pair density functional theory

    International Journal of Quantum Chemistry

    Volume 60, Issue 7, 1996, Pages: 1361–1374, Paul Ziesche

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)60:7<1361::AID-QUA18>3.0.CO;2-7

  10. A Time-Dependent DFT Study of the Absorption and Fluorescence Properties of Graphene Quantum Dots

    ChemPhysChem

    Volume 15, Issue 5, April 4, 2014, Pages: 950–957, Meilian Zhao, Feng Yang, Prof. Ying Xue, Prof. Dan Xiao and Prof. Yong Guo

    Article first published online : 3 MAR 2014, DOI: 10.1002/cphc.201301137

  11. Real-space analysis of the exchange-correlation energy

    International Journal of Quantum Chemistry

    Volume 56, Issue 4, 15 November 1995, Pages: 199–210, Kieron Burke and John P. Perdew

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560560403

  12. Bayesian predictive power for interim adaptation in seamless phase II/III trials where the endpoint is survival up to some specified timepoint

    Statistics in Medicine

    Volume 26, Issue 27, 30 November 2007, Pages: 4925–4938, Heinz Schmidli, Frank Bretz and Amy Racine-Poon

    Article first published online : 25 JUN 2007, DOI: 10.1002/sim.2957

  13. Laplacian-based models for the exchange energy

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3796–3806, A. C. Cancio, Chris E. Wagner and Shaun A. Wood

    Article first published online : 26 JUN 2012, DOI: 10.1002/qua.24230

  14. Antarctic Chaetognatha: United States Antarctic Research Program Eltanin Cruises 8–28, Part 1

    Biology of the Antarctic Seas XI

    Angeles Alvariño, Stephen C. Hosmer, Richard F. Ford, Pages: 129–338, 2013

    Published Online : 16 MAR 2013, DOI: 10.1029/AR034p0129

  15. You have free access to this content
    Rung 3.5 density functionals: Another step on Jacob's ladder

    International Journal of Quantum Chemistry

    Volume 113, Issue 2, 15 January 2013, Pages: 83–88, Benjamin G. Janesko

    Article first published online : 26 JUN 2012, DOI: 10.1002/qua.24256

  16. Comparison shopping for a gradient-corrected density functional

    International Journal of Quantum Chemistry

    Volume 57, Issue 3, 5 February 1996, Pages: 309–319, John P. Perdew and Kieron Burke

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)57:3<309::AID-QUA4>3.0.CO;2-1

  17. Carbonization and graphitization of polyimide films: Effect of size of leaving group at imidization

    Journal of Applied Polymer Science

    Volume 68, Issue 10, 6 June 1998, Pages: 1613–1620, Tsutomu Takeichi, Yoshinori Endo, Yutaka Kaburagi, Yoshihiro Hishiyama and Michio Inagaki

    Article first published online : 18 MAY 1999, DOI: 10.1002/(SICI)1097-4628(19980606)68:10<1613::AID-APP10>3.0.CO;2-Y

  18. Why the generalized gradient approximation works and how to go beyond it

    International Journal of Quantum Chemistry

    Volume 61, Issue 2, 1997, Pages: 287–293, Kieron Burke, John P. Perdew and Matthias Ernzerhof

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  19. Local density and gradient-corrected functionals for short-range correlation: Antiparallel-spin and non-RPA contributions

    International Journal of Quantum Chemistry

    Volume 48, Issue S27, 13/20 March 1993, Pages: 93–100, John P. Perdew

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560480813

  20. Density functionals for exchange and correlation energies: Exact conditions and comparison of approximations

    International Journal of Quantum Chemistry

    Volume 49, Issue 4, 5 February 1994, Pages: 539–548, Mel Levy and John P. Perdew

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560490416