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There are 5795 results for: content related to: Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods

  1. Structure and NMR spectra of cyclophanes with unsaturated bridges (cyclophenes)

    Magnetic Resonance in Chemistry

    Volume 50, Issue 6, June 2012, Pages: 449–457, Helena Dodziuk, Taye Beyene Demissie, Kenneth Ruud, Sławomir Szymański, Jarosław Jaźwiński and Henning Hopf

    Version of Record online : 26 APR 2012, DOI: 10.1002/mrc.3821

  2. 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

    Volume 117, Issue 9, May 5, 2017, Attila Kovács, Jan Cz. Dobrowolski, Sławomir Ostrowski and Joanna E. Rode

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

  3. You have free access to this content
    TD-DFT benchmarks: A review

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2019–2039, Adèle D. Laurent and Denis Jacquemin

    Version of Record online : 9 APR 2013, DOI: 10.1002/qua.24438

  4. 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

    Version of Record online : 5 FEB 2015, DOI: 10.1002/qua.24877

  5. A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97)

    Journal of Computational Chemistry

    Volume 32, Issue 15, 30 November 2011, Pages: 3269–3275, Jong-Won Song, Daoling Peng and Kimihiko Hirao

    Version of Record online : 26 AUG 2011, DOI: 10.1002/jcc.21912

  6. Energy hyperspace for stacking interaction in AU/AU dinucleotide step: Dispersion-corrected density functional theory study

    Biopolymers

    Volume 101, Issue 1, January 2014, Pages: 107–120, Sanchita Mukherjee, Senthilkumar Kailasam, Manju Bansal and Dhananjay Bhattacharyya

    Version of Record online : 25 OCT 2013, DOI: 10.1002/bip.22289

  7. Assessing the performance of density functional theory for the dynamic polarizabilities of amino acids: Treatment of correlation and role of exact exchange

    International Journal of Quantum Chemistry

    Volume 113, Issue 13, 5 July 2013, Pages: 1803–1811, Mojtaba Alipour and Afshan Mohajeri

    Version of Record online : 12 FEB 2013, DOI: 10.1002/qua.24406

  8. 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

  9. 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

  10. 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

  11. 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

  12. The Role of the π Linker in Donor–π–Acceptor Organic Dyes for High-Performance Sensitized Solar Cells

    ChemPhysChem

    Volume 12, Issue 16, November 18, 2011, Pages: 2979–2988, David Casanova

    Version of Record online : 28 OCT 2011, DOI: 10.1002/cphc.201100520

  13. Accurate density functional theory description of binding constants and NMR chemical shifts of weakly interacting complexes of C60 with corannulene-based molecular bowls

    Journal of Computational Chemistry

    Volume 35, Issue 3, 30 January 2014, Pages: 181–191, Ivan Welsh and Matthias Lein

    Version of Record online : 9 OCT 2013, DOI: 10.1002/jcc.23455

  14. Correlating Properties in Iron(III) Complexes: A DFT Description of Structure, Redox Potential and Spin Crossover Phenomena

    ChemistrySelect

    Volume 2, Issue 17, June 12, 2017, Pages: 4717–4724, Martha M. Flores-Leonar, Prof. Rafael Moreno-Esparza, Dr. Víctor M. Ugalde-Saldívar and Prof. Carlos Amador-Bedolla

    Version of Record online : 13 JUN 2017, DOI: 10.1002/slct.201700547

  15. Influences of dispersion and long-range corrections on molecular structures of three types of lithium phthalocyanine dimer

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 272–276, Michinori Sumimoto, Yukio Kawashima, Daisuke Yokogawa, Kenji Hori and Hitoshi Fujimoto

    Version of Record online : 19 MAR 2012, DOI: 10.1002/qua.24072

  16. Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations

    ChemPhysChem

    Volume 13, Issue 18, December 21, 2012, Pages: 4224–4234, Dr. Alessandra Forni, Dr. Stefano Pieraccini, Dr. Stefano Rendine, Dr. Fabio Gabas and Prof. Dr. Maurizio Sironi

    Version of Record online : 21 NOV 2012, DOI: 10.1002/cphc.201200605

  17. How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder

    Journal of Computational Chemistry

    Volume 38, Issue 6, March 5, 2017, Pages: 370–382, Amir Karton

    Version of Record online : 17 NOV 2016, DOI: 10.1002/jcc.24669

  18. Gas storage of simple molecules in boron oxide nanocapsules

    International Journal of Quantum Chemistry

    Volume 113, Issue 20, 15 October 13, Pages: 2319–2332, Mehdi Zamani, Hossein A. Dabbagh and Hossein Farrokhpour

    Version of Record online : 21 MAY 2013, DOI: 10.1002/qua.24456

  19. 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

  20. Origin of the Superior Performance of (Thio)Squaramides over (Thio)Ureas in Organocatalysis

    Chemistry - A European Journal

    Volume 19, Issue 45, November 4, 2013, Pages: 15141–15147, Dr. Tongxiang Lu and Prof. Steven E. Wheeler

    Version of Record online : 14 OCT 2013, DOI: 10.1002/chem.201302990