Search Results

There are 9232 results for: content related to: Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations

  1. Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods

    Journal of Computational Chemistry

    Volume 34, Issue 2, 15 January 2013, Pages: 121–131, Yuan Liu, Jijun Zhao, Fengyu Li and Zhongfang Chen

    Version of Record online : 5 SEP 2012, DOI: 10.1002/jcc.23112

  2. 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

  3. 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

  4. Benchmark calculations of the adsorption of aromatic molecules on graphene

    Journal of Computational Chemistry

    Volume 36, Issue 23, September 5, 2015, Pages: 1763–1771, Weizhou Wang, Tao Sun, Yu Zhang and Yi-Bo Wang

    Version of Record online : 2 JUL 2015, DOI: 10.1002/jcc.23994

  5. Theoretical study of free and encapsulated carboxylic acid and amide dimers

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 734–739, Demeter Tzeli, Ioannis D. Petsalakis, Giannoula Theodorakopoulos, Dariush Ajami and Julius Rebek Jr

    Version of Record online : 29 MAR 2012, DOI: 10.1002/qua.24062

  6. The choice of appropriate density functional for the calculation of static first hyperpolarizability of azochromophores and stacking dimers

    International Journal of Quantum Chemistry

    Volume 116, Issue 2, January 15, 2016, Pages: 103–112, Olga D. Fominykh, Anastasiya V. Sharipova and Marina Yu. Balakina

    Version of Record online : 13 OCT 2015, DOI: 10.1002/qua.25029

  7. Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodology

    Journal of Computational Chemistry

    Volume 33, Issue 32, 15 December 2012, Pages: 2590–2601, Amanda G. Riojas, Joshua R. John, T. Gavin Williams and Angela K. Wilson

    Version of Record online : 1 SEP 2012, DOI: 10.1002/jcc.23102

  8. 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

    Version of Record online : 8 AUG 2011, DOI: 10.1002/qua.23210

  9. Assessment of dispersion-improved exchange-correlation functionals for the simulation of CO2 binding by alcoholamines

    International Journal of Quantum Chemistry

    Volume 114, Issue 12, 15 June 2014, Pages: 805–812, Hsueh-Chien Li, Jeng-Da Chai and Ming-Kang Tsai

    Version of Record online : 19 MAR 2014, DOI: 10.1002/qua.24670

  10. You have full text access to this OnlineOpen article
    Benchmarking density functionals in conjunction with Grimme's dispersion correction for noble gas dimers (Ne2, Ar2, Kr2, Xe2, Rn2)

    International Journal of Quantum Chemistry

    Attila Kovács, Jan Cz. Dobrowolski, Sławomir Ostrowski and Joanna E. Rode

    Version of Record online : 9 FEB 2017, DOI: 10.1002/qua.25358

  11. The HgF2 Ionic Switch: A Triumph of Electrostatics against Relativistic Odds

    Chemistry - A European Journal

    Volume 21, Issue 47, November 16, 2015, Pages: 16848–16858, Prof. Dr. Kelling J. Donald, William J. Kretz and Oluwarotimi Omorodion

    Version of Record online : 20 OCT 2015, DOI: 10.1002/chem.201502477

  12. 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

  13. DNA base stacking: The stacked uracil/uracil and thymine/thymine minima

    Journal of Computational Chemistry

    Volume 33, Issue 27, 15 October 2012, Pages: 2161–2172, Ruairidh S. Hunter and Tanja van Mourik

    Version of Record online : 25 JUN 2012, DOI: 10.1002/jcc.23052

  14. A theoretical study of the confinement of methane in water clusters

    International Journal of Quantum Chemistry

    Volume 112, Issue 22, 15 November 2012, Pages: 3655–3660, Graciela Bravo-Pérez and Humberto Saint-Martin

    Version of Record online : 13 AUG 2012, DOI: 10.1002/qua.24315

  15. Physical origins of the stability of aromatic amino acid core ring-polycyclic hydrocarbon complexes: A post–Hartree–fock and density functional study

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1887–1895, Żaneta Czyżnikowska and Wojciech Bartkowiak

    Version of Record online : 5 APR 2011, DOI: 10.1002/jcc.21771

  16. Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3

    Journal of Computational Chemistry

    Saswata Dasgupta and John M. Herbert

    Version of Record online : 24 FEB 2017, DOI: 10.1002/jcc.24761

  17. Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09

    Journal of Computational Chemistry

    Volume 34, Issue 15, 5 June 2013, Pages: 1341–1353, Karunakaran Remya and Cherumuttathu H. Suresh

    Version of Record online : 1 MAR 2013, DOI: 10.1002/jcc.23263

  18. Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH

    Magnetic Resonance in Chemistry

    Volume 51, Issue 12, December 2013, Pages: 775–787, J. San Fabián, J.M. García de la Vega, R. Suardíaz, M. Fernández-Oliva, C. Pérez, R. Crespo-Otero and R.H. Contreras

    Version of Record online : 10 OCT 2013, DOI: 10.1002/mrc.4014

  19. Highly Accurate CCSD(T) and DFT–SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

    ChemPhysChem

    Volume 9, Issue 11, August 4, 2008, Pages: 1636–1644, Michal Pitoňák, Kevin E. Riley, Pavel Neogrády and Pavel Hobza

    Version of Record online : 23 JUN 2008, DOI: 10.1002/cphc.200800286

  20. Assessment of ab initio MP2 and density functionals for characterizing the potential energy profiles of the SN2 reactions at N center

    Journal of Computational Chemistry

    Volume 33, Issue 15, 5 June 2012, Pages: 1347–1352, Feng Yu

    Version of Record online : 20 MAR 2012, DOI: 10.1002/jcc.22963