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There are 11758 results for: content related to: Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies

  1. You have full text access to this OnlineOpen article
    Differential geometric analysis of alterations in MH α-helices

    Journal of Computational Chemistry

    Volume 34, Issue 21, 5 August 2013, Pages: 1862–1879, Birgit Hischenhuber, Hans Havlicek, Jelena Todoric, Sonja Höllrigl-Binder, Wolfgang Schreiner and Bernhard Knapp

    Article first published online : 24 MAY 2013, DOI: 10.1002/jcc.23328

    Corrected by:

    Corrigendum: Corrigendum: Differential geometric analysis of alterations in MH α-helices

    Vol. 34, Issue 32, 2834, Article first published online: 12 OCT 2013

  2. Nucleic acid reactivity: Challenges for next-generation semiempirical quantum models

    Journal of Computational Chemistry

    Ming Huang, Timothy J. Giese and Darrin M. York

    Article first published online : 6 MAY 2015, DOI: 10.1002/jcc.23933

  3. The solvent effect on two competing reaction mechanisms involving hypervalent iodine reagents (λ3-iodanes): Facing the limit of the stationary quantum chemical approach

    Journal of Computational Chemistry

    Volume 35, Issue 29, November 5, 2014, Pages: 2122–2131, Oliver Sala, Hans Peter Lüthi and Antonio Togni

    Article first published online : 15 SEP 2014, DOI: 10.1002/jcc.23727

  4. Automatic algorithms for completeness-optimization of Gaussian basis sets

    Journal of Computational Chemistry

    Volume 36, Issue 5, February 15, 2015, Pages: 335–347, Susi Lehtola

    Article first published online : 8 DEC 2014, DOI: 10.1002/jcc.23802

  5. 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

  6. A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

    Journal of Computational Chemistry

    Volume 26, Issue 10, 30 July 2005, Pages: 1052–1062, Jean-Philip Piquemal, Antonio Marquez, Olivier Parisel and Claude Giessner–Prettre

    Article first published online : 16 MAY 2005, DOI: 10.1002/jcc.20242

  7. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities

    Journal of Computational Chemistry

    Volume 34, Issue 20, 30 July 2013, Pages: 1775–1784, Ireneusz W. Bulik, Robert Zaleśny, Wojciech Bartkowiak, Josep M. Luis, Bernard Kirtman, Gustavo E. Scuseria, Aggelos Avramopoulos, Heribert Reis and Manthos G. Papadopoulos

    Article first published online : 16 MAY 2013, DOI: 10.1002/jcc.23316

  8. Protein alignment: Exact versus approximate. An illustration

    Journal of Computational Chemistry

    Volume 36, Issue 14, May 30, 2015, Pages: 1069–1074, Milan Randić and Tomaž Pisanski

    Article first published online : 19 MAR 2015, DOI: 10.1002/jcc.23892

  9. First principles study of gallium-cleaning for hydrogen-contaminated α-Al2O3(0001) surfaces

    Journal of Computational Chemistry

    Volume 34, Issue 13, 15 May 2013, Pages: 1101–1111, Rui Yang and Alistair P. Rendell

    Article first published online : 5 FEB 2013, DOI: 10.1002/jcc.23236

  10. Comparison of thermodynamic integration and Bennett acceptance ratio for calculating relative protein-ligand binding free energies

    Journal of Computational Chemistry

    Volume 34, Issue 12, 5 May 2013, Pages: 1024–1034, Anita de Ruiter, Stefan Boresch and Chris Oostenbrink

    Article first published online : 19 JAN 2013, DOI: 10.1002/jcc.23229

  11. Atomic orbital basis sets

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 3, May/June 2013, Pages: 273–295, Frank Jensen

    Article first published online : 24 OCT 2012, DOI: 10.1002/wcms.1123

  12. Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene

    Journal of Computational Chemistry

    Volume 35, Issue 24, September 15, 2014, Pages: 1789–1800, Marco Lorenz, Bartolomeo Civalleri, Lorenzo Maschio, Mauro Sgroi and Daniele Pullini

    Article first published online : 23 JUL 2014, DOI: 10.1002/jcc.23686

  13. Theoretical quantum chemical study of benzoic acid: Geometrical parameters and vibrational wavenumbers

    International Journal of Quantum Chemistry

    Volume 89, Issue 1, 2002, Pages: 1–24, M. Alcolea Palafox, J. L. Núñez and M. Gil

    Article first published online : 31 MAY 2002, DOI: 10.1002/qua.10202

  14. Activation of C–H bond in methane by Pd atom from the bonding evolution theory perspective

    Journal of Computational Chemistry

    Volume 34, Issue 22, 15 August 2013, Pages: 1917–1924, Anton S. Nizovtsev

    Article first published online : 7 JUN 2013, DOI: 10.1002/jcc.23345

  15. Measuring production and consumption efficiencies using the slack-based measure network data envelopment analysis approach: the case of low-cost carriers

    Journal of Advanced Transportation

    Volume 48, Issue 1, January 2014, Pages: 15–31, Yu-Chun Chang and Ming-Miin Yu

    Article first published online : 14 MAR 2012, DOI: 10.1002/atr.198

  16. Carbon isotopes in the rivers from the Lesser Antilles: origin of the carbonic acid consumed by weathering reactions in the Lesser Antilles

    Earth Surface Processes and Landforms

    Volume 38, Issue 9, July 2013, Pages: 1020–1035, Karine Rivé, Jerome Gaillardet, Pierre Agrinier and Setareh Rad

    Article first published online : 13 FEB 2013, DOI: 10.1002/esp.3385

  17. Scaling factors for the prediction of vibrational spectra. II. The aniline molecule and several derivatives

    International Journal of Quantum Chemistry

    Volume 103, Issue 4, 2005, Pages: 394–421, M. Alcolea Palafox, M. Gill, N. J. Nunez, V. K. Rastogi, Lalit Mittal and Rekha Sharma

    Article first published online : 7 MAR 2005, DOI: 10.1002/qua.20416

  18. A probabilistic approach to calculate capacity of signalized intersections with a red light camera

    Journal of Advanced Transportation

    Volume 48, Issue 4, June 2014, Pages: 348–361, Manoj K. Jha and Yohannes Weldegiorgis

    Article first published online : 16 APR 2012, DOI: 10.1002/atr.1182

  19. Reactivity index based on orbital energies

    Journal of Computational Chemistry

    Volume 35, Issue 14, 30 May 2014, Pages: 1093–1100, Takao Tsuneda and Raman K. Singh

    Article first published online : 17 APR 2014, DOI: 10.1002/jcc.23599

  20. 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