Search Results

There are 15798 results for: content related to: Bonding of Gold with Unsaturated Species

  1. Theoretical Chemistry of Gold

    Angewandte Chemie International Edition

    Volume 43, Issue 34, August 27, 2004, Pages: 4412–4456, Pekka Pyykkö

    Version of Record online : 25 AUG 2004, DOI: 10.1002/anie.200300624

  2. Probing the electronic structure, chemical bonding, and excitation spectra of [CuE]+/0/− (E = 14 group element) diatomics employing DFT and ab initio methods

    Journal of Computational Chemistry

    Volume 33, Issue 29, 5 November 2012, Pages: 2318–2331, Athanassios C. Tsipis and Dimitrios N. Gkarmpounis

    Version of Record online : 24 JUL 2012, DOI: 10.1002/jcc.23065

  3. Interaction energy and the shift in OH stretch frequency on hydrogen bonding for the H2O [RIGHTWARDS ARROW] H2O, CH3OH [RIGHTWARDS ARROW] H2O, and H2O [RIGHTWARDS ARROW] CH3OH dimers

    Journal of Computational Chemistry

    Volume 31, Issue 5, 15 April 2010, Pages: 963–972, Richard Kramer Campen and James D. Kubicki

    Version of Record online : 4 AUG 2009, DOI: 10.1002/jcc.21380

  4. Accurate Computation of Structures and Strain Energies of Cyclophanes with Modern DFT Methods

    Israel Journal of Chemistry

    Volume 52, Issue 1-2, February 2012, Pages: 180–192, Stefan Grimme and Christian Mück-Lichtenfeld

    Version of Record online : 17 FEB 2012, DOI: 10.1002/ijch.201100099

  5. Borylene Complexes (BH)L2 and Nitrogen Cation Complexes (N+)L2: Isoelectronic Homologues of Carbones CL2

    Chemistry - A European Journal

    Volume 18, Issue 18, April 27, 2012, Pages: 5676–5692, Dr. Mehmet Ali Celik, Rebecca Sure, Dr. Susanne Klein, Dr. Rei Kinjo, Prof. Dr. Guy Bertrand and Prof. Dr. Gernot Frenking

    Version of Record online : 20 MAR 2012, DOI: 10.1002/chem.201103965

  6. Theoretical Aspects of Hydrolysis of Peptide Bonds by Zinc Metalloenzymes

    Chemistry - A European Journal

    Volume 19, Issue 49, December 2, 2013, Pages: 16634–16645, Václav Navrátil, Dr. Vojtěch Klusák and Dr. Lubomír Rulíšek

    Version of Record online : 5 NOV 2013, DOI: 10.1002/chem.201302663

  7. Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

    Journal of Computational Chemistry

    Volume 34, Issue 12, 5 May 2013, Pages: 987–1004, Karina Kornobis, Neeraj Kumar, Piotr Lodowski, Maria Jaworska, Piotr Piecuch, Jesse J. Lutz, Bryan M. Wong and Pawel M. Kozlowski

    Version of Record online : 19 JAN 2013, DOI: 10.1002/jcc.23204

  8. 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

  9. You have free access to this content
    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Version of Record online : 22 OCT 2014, DOI: 10.1002/qua.24808

  10. Structure and stability of supramolecular crown ether complexes

    Journal of Computational Chemistry

    Volume 36, Issue 19, July 15, 2015, Pages: 1467–1472, Kim Julia Hintze, Arne Lützen and Thomas Bredow

    Version of Record online : 22 MAY 2015, DOI: 10.1002/jcc.23950

  11. Gold Dichloride and Gold Dibromide with Gold Atoms in Three Different Oxidation States

    Angewandte Chemie International Edition

    Volume 42, Issue 3, January 20, 2003, Pages: 311–314, Detlef Schröder, Reuben Brown, Peter Schwerdtfeger, Xue-Bin Wang, Xin Yang, Lai-Sheng Wang and Helmut Schwarz

    Version of Record online : 20 JAN 2003, DOI: 10.1002/anie.200390104

  12. Structural Variations and Bonding in Gold Halides: A Quantum Chemical Study of Monomeric and Dimeric Gold Monohalide and Gold Trihalide Molecules, AuX, Au2X2, AuX3, and Au2X6 (X=F, Cl, Br, I)

    Chemistry - A European Journal

    Volume 7, Issue 17, September 3, 2001, Pages: 3657–3670, Axel Schulz and Magdolna Hargittai

    Version of Record online : 27 JUL 2001, DOI: 10.1002/1521-3765(20010903)7:17<3657::AID-CHEM3657>3.0.CO;2-Q

  13. Dispersion Interaction Stabilizes Sterically Hindered Double Fullerenes

    Chemistry - A European Journal

    Volume 20, Issue 43, October 20, 2014, Pages: 13909–13912, Jun Zhang and Prof. Dr. Michael Dolg

    Version of Record online : 27 AUG 2014, DOI: 10.1002/chem.201404106

  14. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

    Journal of Computational Chemistry

    Volume 28, Issue 2, 30 January 2007, Pages: 555–569, Petr Jurečka, Jiří Černý, Pavel Hobza and Dennis R. Salahub

    Version of Record online : 21 DEC 2006, DOI: 10.1002/jcc.20570

  15. Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results?

    Journal of Computational Chemistry

    Volume 34, Issue 7, 15 March 2013, Pages: 558–565, Shelley A. Smith, Karen E. Hand, Melissa L. Love, Glake Hill and David H. Magers

    Version of Record online : 29 OCT 2012, DOI: 10.1002/jcc.23165

  16. Coupled-cluster corrected MR-CISD method with noniterative evaluation of connected triples

    International Journal of Quantum Chemistry

    Volume 108, Issue 12, 2008, Pages: 2199–2210, Leszek Meissner

    Version of Record online : 29 MAY 2008, DOI: 10.1002/qua.21739

  17. MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration

    ChemPhysChem

    Volume 14, Issue 4, March 18, 2013, Pages: 698–707, Robert Sedlak, Prof. Kevin E. Riley, Dr. Jan Řezáč, Dr. Michal Pitoňák and Prof. Pavel Hobza

    Version of Record online : 11 JAN 2013, DOI: 10.1002/cphc.201200850

  18. Assessment of density functional methods for reaction energetics: Iridium-catalyzed water oxidation as case study

    Journal of Computational Chemistry

    Volume 34, Issue 10, 5 April 2013, Pages: 870–878, Andranik Kazaryan and Evert Jan Baerends

    Version of Record online : 30 DEC 2012, DOI: 10.1002/jcc.23212

  19. 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

  20. How Well Can DFT Reproduce Key Interactions in Ziegler–Natta Systems?

    Macromolecular Chemistry and Physics

    Volume 214, Issue 17, September 12, 2013, Pages: 1980–1989, Andrea Correa, Naeimeh Bahri-Laleh and Luigi Cavallo

    Version of Record online : 8 AUG 2013, DOI: 10.1002/macp.201300248