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There are 35030 results for: content related to: Stacking Interactions of Ni(acac) Chelates with Benzene: Calculated Interaction Energies

  1. A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1519–1527, Joshua A. Plumley and J. J. Dannenberg

    Version of Record online : 15 FEB 2011, DOI: 10.1002/jcc.21729

  2. Intermolecular interactions of formic acid with benzene: Energy decomposition analyses with ab initio MP2 and double-hybrid density functional computations

    International Journal of Quantum Chemistry

    Volume 113, Issue 21, 5 November 2013, Pages: 2355–2360, Feng Yu

    Version of Record online : 9 MAY 2013, DOI: 10.1002/qua.24460

  3. 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

    Version of Record online : 28 MAY 2014, DOI: 10.1002/qua.24716

  4. Parallel Interactions at Large Horizontal Displacement in Pyridine–Pyridine and Benzene–Pyridine Dimers

    ChemPhysChem

    Volume 14, Issue 1, January 14, 2013, Pages: 237–243, Dragan B. Ninković, Jelena M. Andrić and Prof. Dr. Snežana D. Zarić

    Version of Record online : 22 OCT 2012, DOI: 10.1002/cphc.201200607

  5. 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

    Version of Record online : 5 APR 2011, DOI: 10.1002/jcc.21765

  6. You have full text access to this OnlineOpen article
    Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 948–982, Matteo Piccardo, Julien Bloino and Vincenzo Barone

    Version of Record online : 10 JUN 2015, DOI: 10.1002/qua.24931

  7. Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment

    Journal of Computational Chemistry

    Volume 34, Issue 20, 30 July 2013, Pages: 1759–1774, Neil Qiang Su, Igor Ying Zhang and Xin Xu

    Version of Record online : 16 MAY 2013, DOI: 10.1002/jcc.23312

  8. Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1824–1838, Igor Ying Zhang, Jianming Wu, Yi Luo and Xin Xu

    Version of Record online : 31 MAR 2011, DOI: 10.1002/jcc.21764

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    Parental social consequences of having a child with cerebral palsy in Denmark

    Developmental Medicine & Child Neurology

    Volume 57, Issue 8, August 2015, Pages: 768–775, Susan I Michelsen, Esben M Flachs, Mette Madsen and Peter Uldall

    Version of Record online : 2 MAR 2015, DOI: 10.1111/dmcn.12719

  10. 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

    Version of Record online : 12 JUN 2013, DOI: 10.1002/poc.3143

  11. 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

    Version of Record online : 16 JUN 2010, DOI: 10.1002/jcc.21587

  12. The shape of gaseous n-butylbenzene: Assessment of computational methods and comparison with experiments

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1550–1560, Stéphanie Halbert, Carine Clavaguéra and Guy Bouchoux

    Version of Record online : 15 FEB 2011, DOI: 10.1002/jcc.21733

  13. Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic–Inorganic Stacking?

    ChemPhysChem

    Volume 16, Issue 4, March 16, 2015, Pages: 761–768, Dušan P. Malenov, Dragan B. Ninković and Prof. Dr. Snežana D. Zarić

    Version of Record online : 28 JAN 2015, DOI: 10.1002/cphc.201402589

  14. 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

    Version of Record online : 16 FEB 2015, DOI: 10.1002/cphc.201402786

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    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

    Version of Record online : 3 JUN 2013, DOI: 10.1002/open.201300012

  16. Cross-cultural validation of the Children's Assessment of Participation and Enjoyment (CAPE) in Spain

    Child: Care, Health and Development

    Volume 40, Issue 2, March 2014, Pages: 231–241, E. Longo, M. Badia, B. Orgaz and M. A. Verdugo

    Version of Record online : 5 DEC 2012, DOI: 10.1111/cch.12012

  17. A proline mimetic for enantioselective aldol reaction: a quantum chemical study of a catalytic reaction with a sterically hindered l-prolinamide derivative

    Journal of Physical Organic Chemistry

    Volume 25, Issue 11, November 2012, Pages: 971–978, Oleg B. Gadzhiev, Luis-Arturo García de la Rosa, Francisco Javier Meléndez-Bustamante, Cecilia Anaya de Parrodi, Hassan H. Abdallah, Alexander I. Petrov and Thomas Scior

    Version of Record online : 20 JUN 2012, DOI: 10.1002/poc.2985

  18. 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

    Version of Record online : 6 DEC 2011, DOI: 10.1002/cphc.201100483

  19. The Guinness Molecules for the Carbohydrate Formula

    The Chemical Record

    Volume 14, Issue 6, December 2014, Pages: 1116–1133, Jonas Altnöder, Kerstin Krüger, Dmitriy Borodin, Lennart Reuter, Darius Rohleder, Fabian Hecker, Roland A. Schulz, Xuan T. Nguyen, Helen Preiß, Marco Eckhoff, Marcel Levien and Martin A. Suhm

    Version of Record online : 15 OCT 2014, DOI: 10.1002/tcr.201402059

  20. Theoretical Description of Substituent Effects in Electrophilic Aromatic Substitution Reactions

    European Journal of Organic Chemistry

    Volume 2008, Issue 35, December 2008, Pages: 5928–5935, Tobias Schwabe and Stefan Grimme

    Version of Record online : 4 NOV 2008, DOI: 10.1002/ejoc.200800652