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There are 4733 results for: content related to: Density Functional Study of Tetraphenylporphyrin Long-Range Exciton Coupling

  1. Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor–Acceptor Chromophores

    ChemPhysChem

    Volume 14, Issue 11, August 5, 2013, Pages: 2450–2461, Haitao Sun and Prof. Dr. Jochen Autschbach

    Version of Record online : 11 JUN 2013, DOI: 10.1002/cphc.201300256

  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

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

  3. Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals

    Journal of Computational Chemistry

    Volume 29, Issue 6, 30 April 2008, Pages: 921–925, Denis Jacquemin, Eric A. Perpéte, Ilaria Ciofini and Carlo Adamo

    Version of Record online : 26 OCT 2007, DOI: 10.1002/jcc.20849

  4. Absorption spectra of recently synthesised organic dyes: A TD-DFT study

    International Journal of Quantum Chemistry

    Volume 110, Issue 12, October 2010, Pages: 2121–2129, Denis Jacquemin, Julien Preat, Eric A. Perpète and Carlo Adamo

    Version of Record online : 12 MAY 2010, DOI: 10.1002/qua.22539

  5. 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

  6. 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

    Version of Record online : 25 JUL 2014, DOI: 10.1002/wcms.1193

  7. 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

  8. Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals

    Journal of Computational Chemistry

    Volume 38, Issue 8, March 30, 2017, Pages: 523–529, Francesc Viñes and Francesc Illas

    Version of Record online : 11 JAN 2017, DOI: 10.1002/jcc.24705

  9. Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions

    Journal of Computational Chemistry

    Volume 25, Issue 11, August 2004, Pages: 1333–1341, Roberto Improta and Vincenzo Barone

    Version of Record online : 19 MAY 2004, DOI: 10.1002/jcc.20062

  10. Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants

    Journal of Computational Chemistry

    Volume 29, Issue 11, August 2008, Pages: 1798–1807, Ying Zhang, Xin Xu and Yijing Yan

    Version of Record online : 19 MAR 2008, DOI: 10.1002/jcc.20941

  11. Absorption spectra of azobenzenes simulated with time-dependent density functional theory

    International Journal of Quantum Chemistry

    Volume 111, Issue 15, December 2011, Pages: 4224–4240, Denis Jacquemin, Julien Preat, Eric A. Perpète, Daniel P. Vercauteren, Jean-Marie André, Ilaria Ciofini and Carlo Adamo

    Version of Record online : 4 JAN 2011, DOI: 10.1002/qua.22910

  12. Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice

    Journal of Computational Chemistry

    Volume 32, Issue 10, 30 July 2011, Pages: 2177–2185, Frédéric Labat, Claude Pouchan, Carlo Adamo and Gustavo E. Scuseria

    Version of Record online : 3 MAY 2011, DOI: 10.1002/jcc.21801

  13. Ab-initio simulations of materials using VASP: Density-functional theory and beyond

    Journal of Computational Chemistry

    Volume 29, Issue 13, October 2008, Pages: 2044–2078, Jürgen Hafner

    Version of Record online : 11 JUL 2008, DOI: 10.1002/jcc.21057

  14. Scrutinizing “Invisible” astatine: A challenge for modern density functionals

    Journal of Computational Chemistry

    Volume 37, Issue 15, June 5, 2016, Pages: 1345–1354, Dumitru-Claudiu Sergentu, Grégoire David, Gilles Montavon, Rémi Maurice and Nicolas Galland

    Version of Record online : 5 APR 2016, DOI: 10.1002/jcc.24326

  15. 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

  16. A Comparative Relativistic DFT and Ab Initio Study on the Structure and Thermodynamics of the Oxofluorides of Uranium(IV), (V) and (VI)

    Chemistry - A European Journal

    Volume 13, Issue 17, June 4, 2007, Pages: 4932–4947, Grigory A. Shamov, Georg Schreckenbach and Thach N. Vo

    Version of Record online : 20 MAR 2007, DOI: 10.1002/chem.200601244

  17. Is the spin-orbit coupling important in the prediction of the 51V hyperfine coupling constants of VIVO2+ species? ORCA versus Gaussian performance and biological applications

    Journal of Computational Chemistry

    Volume 32, Issue 13, October 2011, Pages: 2822–2835, Giovanni Micera and Eugenio Garribba

    Version of Record online : 6 JUL 2011, DOI: 10.1002/jcc.21862

  18. Computing redox potentials for dyes used in p-type dye-sensitized solar cells

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3763–3768, Frédéric B. Anne, Nicolas Galland and Denis Jacquemin

    Version of Record online : 15 JUN 2012, DOI: 10.1002/qua.24215

  19. A comprehensive DFT investigation of bulk and low-index surfaces of ZrO2 polymorphs

    Journal of Computational Chemistry

    Volume 36, Issue 1, January 5, 2015, Pages: 9–21, Chiara Ricca, Armelle Ringuedé, Michel Cassir, Carlo Adamo and Frederic Labat

    Version of Record online : 21 OCT 2014, DOI: 10.1002/jcc.23761

  20. You have full text access to this OnlineOpen article
    Synthesis, Spectroscopy, and Computational Analysis of Photoluminescent Bis(aminophenyl)-Substituted Thiophene Derivatives

    ChemPhysChem

    Volume 14, Issue 5, April 2, 2013, Pages: 1016–1024, Daniel Lumpi, Dr. Ernst Horkel, Dr. Felix Plasser, Prof. Dr. Hans Lischka and Prof. Dr. Johannes Fröhlich

    Version of Record online : 26 FEB 2013, DOI: 10.1002/cphc.201201006