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There are 55248 results for: content related to: Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations

  1. Optimized Slater-type basis sets for the elements 1–118

    Journal of Computational Chemistry

    Volume 24, Issue 9, 15 July 2003, Pages: 1142–1156, E. Van Lenthe and E. J. Baerends

    Article first published online : 15 MAY 2003, DOI: 10.1002/jcc.10255

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    New insights into the origin and distribution of the DUPAL isotope anomaly in the Indian Ocean mantle from MORB of the Southwest Indian Ridge

    Geochemistry, Geophysics, Geosystems

    Volume 6, Issue 11, November 2005, Christine M. Meyzen, John N. Ludden, Eric Humler, Béatrice Luais, Michael J. Toplis, Catherine Mével and Michael Storey

    Article first published online : 10 NOV 2005, DOI: 10.1029/2005GC000979

  3. Assessment of quantum-chemical methods for electronic properties and geometry of signaling biomolecules

    Journal of Computational Chemistry

    Volume 31, Issue 5, 15 April 2010, Pages: 1063–1079, Noel Ferro and Thomas Bredow

    Article first published online : 6 NOV 2009, DOI: 10.1002/jcc.21393

  4. Electron localization and delocalization in open-shell molecules

    Journal of Computational Chemistry

    Volume 23, Issue 14, 15 November 2002, Pages: 1347–1356, Xavier Fradera and Miquel Solà

    Article first published online : 3 SEP 2002, DOI: 10.1002/jcc.10141

  5. Analytical excited state forces for the time-dependent density-functional tight-binding method

    Journal of Computational Chemistry

    Volume 28, Issue 16, December 2007, Pages: 2589–2601, D. Heringer, T. A. Niehaus, M. Wanko and TH. Frauenheim

    Article first published online : 13 JUN 2007, DOI: 10.1002/jcc.20697

    Corrected by:

    Erratum: Analytical excited state forces for the time-dependent density-functional tight-binding method [J. Comp. Chem. 28, 2589]

    Vol. 33, Issue 5, 593, Article first published online: 27 DEC 2011

  6. SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations

    Journal of Computational Chemistry

    Volume 31, Issue 2, 30 January 2010, Pages: 381–392, Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska and Jerzy Leszczynski

    Article first published online : 28 MAY 2009, DOI: 10.1002/jcc.21333

  7. Computational modeling of tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone derivatives: An atomistic drug design approach using Kier-Hall electrotopological state (E-state) indices

    Journal of Computational Chemistry

    Volume 29, Issue 11, August 2008, Pages: 1699–1706, Nitin S. Sapre, Nilanjana Pancholi, Swagata Gupta and Neelima Sapre

    Article first published online : 19 MAR 2008, DOI: 10.1002/jcc.20931

  8. Automatic identification of landmarks for standard slice positioning in brain MRI

    Journal of Magnetic Resonance Imaging

    Volume 34, Issue 3, September 2011, Pages: 499–510, Ali Iskurt, Yasar Becerikli and Kamran Mahmutyazicioglu

    Article first published online : 12 JUL 2011, DOI: 10.1002/jmri.22717

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    Correction to “Temporal and crustal effects on differentiation of tholeiite to calcalkaline and ferro-trachytic suites, High Lava Plains, Oregon, USA”

    Geochemistry, Geophysics, Geosystems

    Volume 14, Issue 5, May 2013, Pages: 1678–1684, Martin J. Streck and Anita L. Grunder

    Article first published online : 31 MAY 2013, DOI: 10.1002/ggge.20099

  10. A fast method for large-scale De Novo peptide and miniprotein structure prediction

    Journal of Computational Chemistry

    Volume 31, Issue 4, March 2010, Pages: 726–738, Julien Maupetit, Philippe Derreumaux and Pierre Tufféry

    Article first published online : 30 JUN 2009, DOI: 10.1002/jcc.21365

  11. Ionization Potential

    Definition

    Encyclopedia of Inorganic Chemistry

    Published Online : 15 MAR 2006, DOI: 10.1002/0470862106.id448

  12. Charge distribution in the water molecule—A comparison of methods

    Journal of Computational Chemistry

    Volume 26, Issue 1, 15 January 2005, Pages: 97–105, F. Martin and H. Zipse

    Article first published online : 16 NOV 2004, DOI: 10.1002/jcc.20157

  13. Local protein backbone folds determined by calculated NMR chemical shifts

    Journal of Computational Chemistry

    Volume 32, Issue 16, December 2011, Pages: 3362–3382, András Czajlik, Ilona Hudáky and András Perczel

    Article first published online : 9 SEP 2011, DOI: 10.1002/jcc.21911

  14. Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides

    Journal of Computational Chemistry

    Volume 24, Issue 10, 30 July 2003, Pages: 1157–1171, András Perczel, Anna K. Füzéry and Attila G. Császár

    Article first published online : 23 MAY 2003, DOI: 10.1002/jcc.10286

  15. Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors

    Journal of Computational Chemistry

    Volume 25, Issue 15, 30 November 2004, Pages: 1814–1826, M. Belmares, M. Blanco, W. A. Goddard III, R. B. Ross, G. Caldwell, S.-H. Chou, J. Pham, P. M. Olofson and Cristina Thomas

    Article first published online : 31 AUG 2004, DOI: 10.1002/jcc.20098

  16. Force fields for metallic clusters and nanoparticles

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1711–1720, Nicole Legenski, Chenggang Zhou, Qingfan Zhang, Bo Han, Jinping Wu, Liang Chen, Hansong Cheng and Robert C. Forrey

    Article first published online : 1 MAR 2011, DOI: 10.1002/jcc.21753

  17. A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method

    Journal of Computational Chemistry

    Volume 28, Issue 2, 30 January 2007, Pages: 467–477, Zi-Zhang Wei, Bu-Tong Li, Hong-Xing Zhang, Chia-Chung Sun and Ke-Li Han

    Article first published online : 21 DEC 2006, DOI: 10.1002/jcc.20538

  18. Electron localizability indicators from spinor wavefunctions

    Journal of Computational Chemistry

    Volume 35, Issue 7, 15 March 2014, Pages: 565–585, Alexey I. Baranov

    Article first published online : 17 JAN 2014, DOI: 10.1002/jcc.23524

  19. Harmonic vibrational frequencies: Scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets

    Journal of Computational Chemistry

    Volume 32, Issue 11, August 2011, Pages: 2339–2347, Marie L. Laury, Scott E. Boesch, Ian Haken, Pankaj Sinha, Ralph A. Wheeler and Angela K. Wilson

    Article first published online : 19 MAY 2011, DOI: 10.1002/jcc.21811

  20. Rotamer optimization for protein design through MAP estimation and problem-size reduction

    Journal of Computational Chemistry

    Volume 30, Issue 12, September 2009, Pages: 1923–1945, Eun-Jong Hong, Shaun M. Lippow, Bruce Tidor and Tomás Lozano-Pérez

    Article first published online : 2 JAN 2009, DOI: 10.1002/jcc.21188