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There are 21423 results for: content related to: Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09

  1. Density Functional Theory and Hydrogen Bonds: Are We There Yet?

    ChemPhysChem

    Volume 16, Issue 5, April 7, 2015, Pages: 978–985, Prof. Dr. A. Daniel Boese

    Article first published online : 16 FEB 2015, DOI: 10.1002/cphc.201402786

  2. 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

  3. Double-hybrid density functionals

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 6, November/December 2014, Pages: 576–600, Lars Goerigk and Stefan Grimme

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

  4. Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

    ChemPhysChem

    Volume 12, Issue 17, December 9, 2011, Pages: 3421–3433, Dr. Lars Goerigk, Holger Kruse and Prof. Dr. Stefan Grimme

    Article first published online : 23 NOV 2011, DOI: 10.1002/cphc.201100826

  5. Halogen bonds with benzene: An assessment of DFT functionals

    Journal of Computational Chemistry

    Volume 35, Issue 5, 15 February 2014, Pages: 386–394, Alessandra Forni, Stefano Pieraccini, Stefano Rendine and Maurizio Sironi

    Article first published online : 13 DEC 2013, DOI: 10.1002/jcc.23507

  6. Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets

    Journal of Computational Chemistry

    Volume 33, Issue 30, 15 November 2012, Pages: 2380–2387, Marie L. Laury, Matthew J. Carlson and Angela K. Wilson

    Article first published online : 19 JUL 2012, DOI: 10.1002/jcc.23073

  7. Density functional theory with London dispersion corrections

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 2, March/April 2011, Pages: 211–228, Stefan Grimme

    Article first published online : 16 MAR 2011, DOI: 10.1002/wcms.30

  8. Description of the Tautomerism in Some Azonaphthols

    Journal of Physical Organic Chemistry

    Volume 26, Issue 8, August 2013, Pages: 643–652, Susumu Kawauchi and Liudmil Antonov

    Article first published online : 12 JUN 2013, DOI: 10.1002/poc.3143

  9. Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptides

    Journal of Computational Chemistry

    Volume 31, Issue 16, December 2010, Pages: 2915–2923, Young Kee Kang and Byung Jin Byun

    Article first published online : 16 JUN 2010, DOI: 10.1002/jcc.21587

  10. Carbondioxide rare-gas systems: Sensitivity of basis sets and double-hybrid density functionals

    Journal of Computational Chemistry

    Volume 31, Issue 10, 30 July 2010, Pages: 2001–2007, Prasenjit Seal

    Article first published online : 15 JAN 2010, DOI: 10.1002/jcc.21484

  11. Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine's σhole

    International Journal of Quantum Chemistry

    Volume 115, Issue 7, April 5, 2015, Pages: 453–470, Arpita Varadwaj, Pradeep R. Varadwaj and Bih-Yaw Jin

    Article first published online : 5 FEB 2015, DOI: 10.1002/qua.24877

  12. What are the spectroscopic properties of HFC-32? Answers from DFT

    International Journal of Quantum Chemistry

    Volume 114, Issue 21, November 5, 2014, Pages: 1472–1485, Nicola Tasinato

    Article first published online : 28 MAY 2014, DOI: 10.1002/qua.24716

  13. Double hybrid density-functional theory using the coulomb-attenuating method

    International Journal of Quantum Chemistry

    Volume 114, Issue 18, September 15, 2014, Pages: 1199–1211, Yann Cornaton and Emmanuel Fromager

    Article first published online : 17 APR 2014, DOI: 10.1002/qua.24682

  14. Total Synthesis and Biological Evaluation of a Series of Macrocyclic Hybrids and Analogues of the Antimitotic Natural Products Dictyostatin, Discodermolide, and Taxol

    Chemistry – An Asian Journal

    Volume 6, Issue 2, February 1, 2011, Pages: 459–473, Prof. Dr. Ian Paterson, Guy J. Naylor, Dr. Nicola M. Gardner, Dr. Esther Guzmán and Dr. Amy E. Wright

    Article first published online : 28 OCT 2010, DOI: 10.1002/asia.201000541

  15. A Mechanistic Study of the Spontaneous Hydrolysis of Glycylserine as the Simplest Model for Protein Self-Cleavage

    Chemistry - A European Journal

    Volume 20, Issue 2, January 7, 2014, Pages: 456–466, Dr. Tzvetan T. Mihaylov, Prof. Dr. Tatjana N. Parac-Vogt and Prof. Dr. Kristine Pierloot

    Article first published online : 5 DEC 2013, DOI: 10.1002/chem.201303564

  16. Long-range correction for density functional theory

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 4, July/August 2014, Pages: 375–390, Takao Tsuneda and Kimihiko Hirao

    Article first published online : 9 OCT 2013, DOI: 10.1002/wcms.1178

  17. Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 622–632, Amir Karton and Lars Goerigk

    Article first published online : 3 FEB 2015, DOI: 10.1002/jcc.23837

  18. 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

  19. Oxidative Addition of the Cα[BOND]Cβ Bond in β-O-4 Linkage of Lignin to Transition Metals Using a Relativistic Pseudopotential-Based ccCA-ONIOM Method

    ChemPhysChem

    Volume 12, Issue 17, December 9, 2011, Pages: 3320–3330, Dr. Gbenga A. Oyedepo and Prof. Angela K. Wilson

    Article first published online : 6 DEC 2011, DOI: 10.1002/cphc.201100483

  20. Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes

    Journal of Computational Chemistry

    Volume 34, Issue 24, 15 September 2013, Pages: 2079–2090, Sérgio F. Sousa, Gaspar R. P. Pinto, António J. M. Ribeiro, João T. S. Coimbra, Pedro A. Fernandes and Maria João Ramos

    Article first published online : 25 JUN 2013, DOI: 10.1002/jcc.23349