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There are 5118 results for: content related to: Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor–Acceptor Chromophores

  1. 2,2′-Bipyridine-Based Dendritic Structured Compounds for Second Harmonic Generation

    Chemistry - A European Journal

    Volume 20, Issue 44, October 27, 2014, Pages: 14351–14361, Dr. Marina Büchert, Torben Steenbock, Christian Lukaschek, Marie C. Wolff, Prof. Dr. Carmen Herrmann and Prof. Dr. Jürgen Heck

    Version of Record online : 22 SEP 2014, DOI: 10.1002/chem.201404001

  2. Photomagnetic and nonlinear optical properties in cis-trans green fluoroprotein chromophore coupled Bis-imino nitroxide diradicals

    International Journal of Quantum Chemistry

    Volume 115, Issue 21, November 5, 2015, Pages: 1561–1572, Debojit Bhattacharya, Suranjan Shil, Anirban Misra, Laimutis Bytautas and Douglas J. Klein

    Version of Record online : 22 JUL 2015, DOI: 10.1002/qua.24981

  3. You have full text access to this OnlineOpen article
    Density Functional Study of Tetraphenylporphyrin Long-Range Exciton Coupling

    ChemistryOpen

    Volume 1, Issue 4, August 2012, Pages: 184–194, Barry Moore II and Prof. Jochen Autschbach

    Version of Record online : 21 AUG 2012, DOI: 10.1002/open.201200020

  4. 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

  5. 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

  6. DFT and Ab Initio calculations of spectroscopic properties of tetramethyltin and of its cation

    International Journal of Quantum Chemistry

    Volume 112, Issue 9, 5 May 2012, Pages: 2032–2042, A. Dhouib, M. Abderrabba, K. Essalah, V. Brites and M. Hochlaf

    Version of Record online : 16 MAR 2011, DOI: 10.1002/qua.23011

  7. Trends of the bonding effect on the performance of DFT methods in electric properties calculations: A pattern recognition and metric space approach on some XY2 (X = O, S and Y = H, O, F, S, Cl) molecules

    Journal of Computational Chemistry

    Volume 31, Issue 2, 30 January 2010, Pages: 412–420, Christos Christodouleas, Demetrios Xenides and Theodore E. Simos

    Version of Record online : 4 JUN 2009, DOI: 10.1002/jcc.21328

  8. 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

  9. 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

  10. 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

  11. 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

  12. Structural, electronic, bonding, magnetic, and optical properties of bimetallic [RunAum]0/+ (n + m ≤ 3) clusters

    Journal of Computational Chemistry

    Volume 31, Issue 16, December 2010, Pages: 2836–2852, Dimitrios N. Garbounis, Athanassios C. Tsipis and Constantinos A. Tsipis

    Version of Record online : 31 MAY 2010, DOI: 10.1002/jcc.21575

  13. 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

  14. Assessment of PBE0 for evaluating the absorption spectra of carbonyl molecules

    International Journal of Quantum Chemistry

    Volume 106, Issue 8, 2006, Pages: 1853–1859, Valérie Wathelet, Julien Preat, Michaël Bouhy, Michèle Fontaine, Eric A. Perpète, Jean-Marie André and Denis Jacquemin

    Version of Record online : 1 MAR 2006, DOI: 10.1002/qua.20982

  15. 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

  16. Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1775–1784, M. De La Pierre, R. Orlando, L. Maschio, K. Doll, P. Ugliengo and R. Dovesi

    Version of Record online : 5 APR 2011, DOI: 10.1002/jcc.21750

  17. 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

  18. Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline

    Journal of Computational Chemistry

    Volume 36, Issue 15, June 5, 2015, Pages: 1124–1131, Robert Zaleśny, Guangjun Tian, Christof Hättig, Wojciech Bartkowiak and Hans Ågren

    Version of Record online : 31 MAR 2015, DOI: 10.1002/jcc.23903

  19. Evaluation of DFT methods to study reactions of benzene with OH radical

    International Journal of Quantum Chemistry

    Volume 112, Issue 8, 15 April 2012, Pages: 1879–1886, Steve Scheiner

    Version of Record online : 4 APR 2011, DOI: 10.1002/qua.23089

  20. First principles calculations of pKa values of amines in aqueous solution: Application to neurotransmitters

    International Journal of Quantum Chemistry

    Volume 112, Issue 21, 5 November 2012, Pages: 3449–3460, Aida Mariana Rebollar-Zepeda and Annia Galano

    Version of Record online : 28 MAR 2012, DOI: 10.1002/qua.24048