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There are 214014 results for: content related to: Polarized–unpolarized ground state of small polycyclic aromatic hydrocarbons

  1. Theory of chemical bonds in metalloenzymes I: Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores

    International Journal of Quantum Chemistry

    Volume 100, Issue 6, 20 December 2004, Pages: 887–906, M. Shoji, Y. Nishiyama, Y. Maruno, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura and K. Yamaguchi

    Article first published online : 27 AUG 2004, DOI: 10.1002/qua.20286

  2. O deficiency in the rutile TiO2 (110) surface: Ab initio quantum chemical investigation of the electronic properties

    International Journal of Quantum Chemistry

    Volume 106, Issue 9, 2006, Pages: 2054–2064, G. U. Von Oertzen and A. R. Gerson

    Article first published online : 22 MAR 2006, DOI: 10.1002/qua.21007

  3. 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

    Article first published online : 11 JUL 2008, DOI: 10.1002/jcc.21057

  4. Local spin density functional investigations of the chemical bonding and of the magnetism in some uranium ternary intermetallic systems: How physics and chemistry can meet in the solid state

    International Journal of Quantum Chemistry

    Volume 77, Issue 5, 2000, Pages: 911–926, S. F. Matar

    Article first published online : 15 MAR 2000, DOI: 10.1002/(SICI)1097-461X(2000)77:5<911::AID-QUA11>3.0.CO;2-#

  5. Nuclear-Spin-Induced Cotton–Mouton Effect in a Strong External Magnetic Field

    ChemPhysChem

    Volume 15, Issue 11, August 4, 2014, Pages: 2337–2350, Dr. Li-juan Fu and Prof. Dr. Juha Vaara

    Article first published online : 23 MAY 2014, DOI: 10.1002/cphc.201402121

  6. Density functional study of O2 adsorption on (100) surface of γ-uranium

    International Journal of Quantum Chemistry

    Volume 102, Issue 1, 2005, Pages: 98–105, M. N. Huda and A. K. Ray

    Article first published online : 17 NOV 2004, DOI: 10.1002/qua.20365

  7. Solving chemical classification problems using polarized Raman data

    Journal of Raman Spectroscopy

    Volume 42, Issue 1, January 2011, Pages: 21–35, S. Hassing, K. D. Jernshøj and M. Hedegaard

    Article first published online : 6 MAY 2010, DOI: 10.1002/jrs.2666

  8. Synthesis, Crystal and Electronic Structure of the New Sulfido Ferrate Cs7[FeS2]2[Fe2S3]2

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 641, Issue 6, May 2015, Pages: 1053–1060, Michael Schwarz and Caroline Röhr

    Article first published online : 1 APR 2015, DOI: 10.1002/zaac.201500097

  9. Nonmagnetic impurity chemistry substitution effects in zigzag silicon carbide nanoribbons

    physica status solidi (b)

    Volume 250, Issue 7, July 2013, Pages: 1265–1277, Ping Lou

    Article first published online : 15 APR 2013, DOI: 10.1002/pssb.201248608

  10. You have free access to this content
    Optimization of the position of the acetabulum in a ganz periacetabular osteotomy by finite element analysis

    Journal of Orthopaedic Research

    Volume 31, Issue 3, March 2013, Pages: 472–479, Zhenmin Zou, Arturo Chávez-Arreola, Parthasarathi Mandal, Tim N Board and Teresa Alonso-Rasgado

    Article first published online : 23 OCT 2012, DOI: 10.1002/jor.22245

  11. Odd electrons and covalent bonding in fullerenes

    International Journal of Quantum Chemistry

    Volume 100, Issue 4, 2004, Pages: 375–387, Elena F. Sheka

    Article first published online : 26 MAR 2004, DOI: 10.1002/qua.20015

  12. Combined Experimental and Density Functional Theory Studies on the Crystal Structures and Magnetic Properties of Mg(Mg1–xMnx)2Sb2 (x ≈ 0.25) and BaMn2Sb2

    European Journal of Inorganic Chemistry

    Volume 2008, Issue 27, September 2008, Pages: 4262–4269, Sheng-Qing Xia, Chad Myers and Svilen Bobev

    Article first published online : 15 AUG 2008, DOI: 10.1002/ejic.200800572

  13. Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of Rieske-type [2Fe[BOND]2S] clusters

    International Journal of Quantum Chemistry

    Volume 107, Issue 3, 2007, Pages: 609–627, Mitsuo Shoji, Kenichi Koizumi, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura and Kizashi Yamaguchi

    Article first published online : 2 OCT 2006, DOI: 10.1002/qua.21128

  14. Hip transposition as a limb salvage procedure following the resection of periacetabular tumors

    Journal of Surgical Oncology

    Volume 103, Issue 3, 1 March 2011, Pages: 269–275, Carsten Gebert, Martin Wessling, Christiane Hoffmann, Robert Roedl, Winfried Winkelmann, Georg Gosheger and Jendrik Hardes

    Article first published online : 29 DEC 2010, DOI: 10.1002/jso.21820

  15. Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models

    Chemistry - A European Journal

    Volume 20, Issue 26, June 23, 2014, Pages: 7994–8011, Dr. Frédéric Gendron, Dr. Dayán Páez-Hernández, Dr. François-Paul Notter, Dr. Ben Pritchard, Dr. Hélène Bolvin and Prof. Dr. Jochen Autschbach

    Article first published online : 21 MAY 2014, DOI: 10.1002/chem.201305039

  16. First-principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids

    Magnetic Resonance in Chemistry

    Volume 48, Issue S1, December 2010, Pages: S2–S10, Eugene S. Kadantsev and Tom Ziegler

    Article first published online : 5 SEP 2010, DOI: 10.1002/mrc.2655

  17. Explicit Roles of Au and TiO2 in a Bifunctional Au/TiO2 Catalyst for the Water-Gas Shift Reaction: A DFT Study

    ChemCatChem

    Volume 5, Issue 8, August 2013, Pages: 2479–2488, Dr. Akhtar Hussain, Dr. Jose Gracia, Dr. Ben E. Nieuwenhuys and Prof. Dr. J. W. (Hans) Niemantsverdriet

    Article first published online : 24 MAY 2013, DOI: 10.1002/cctc.201300105

  18. Study of Electronic, Optical Absorption and Emission in Pure and Metal-Decorated Graphene Nanoribbons (C29H14-X; X=Ni, Fe, Ti, Co+, Al+, Cu+): First Principles Calculations

    ChemPhysChem

    Volume 16, Issue 9, June 22, 2015, Pages: 1948–1953, Dr. Siddheshwar Chopra

    Article first published online : 14 APR 2015, DOI: 10.1002/cphc.201500015

  19. Triisopropylsilylethynyl-Functionalized Graphene-Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations

    Chemistry - A European Journal

    Volume 19, Issue 52, December 23, 2013, Pages: 17907–17916, Dr. Lei Zhang, Alexandr Fonari, Yue Zhang, Guangyao Zhao, Dr. Veaceslav Coropceanu, Prof. Wenping Hu, Dr. Sean Parkin, Prof. Jean-Luc Brédas and Prof. Alejandro L. Briseno

    Article first published online : 25 NOV 2013, DOI: 10.1002/chem.201303308

  20. Physical Properties of Graphene Nanoribbons: Insights from First-Principles Studies

    Graphene Chemistry: Theoretical Perspectives

    Dana Krepel, Oded Hod, Pages: 51–77, 2013

    Published Online : 9 AUG 2013, DOI: 10.1002/9781118691281.ch4