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There are 10265 results for: content related to: Gaussian basis sets for molecular applications

  1. Square-Planar Ruthenium(II) Complexes: Control of Spin State by Pincer Ligand Functionalization

    Chemistry - A European Journal

    Volume 21, Issue 2, January 7, 2015, Pages: 579–589, Dr. Bjorn Askevold, Dr. Marat M. Khusniyarov, Dr. Wolfgang Kroener, Dr. Klaus Gieb, Prof. Paul Müller, Dr. Eberhardt Herdtweck, Dr. Frank W. Heinemann, Dr. Martin Diefenbach, Prof. Max C. Holthausen, Veacheslav Vieru, Prof. Liviu F. Chibotaru and Prof. Sven Schneider

    Version of Record online : 30 OCT 2014, DOI: 10.1002/chem.201404282

  2. Gaussian Basis Sets for Quantum Mechanical (QM) Calculations

    Standard Article

    Encyclopedia of Inorganic and Bioinorganic Chemistry

    Kirk A. Peterson

    Published Online : 15 DEC 2011, DOI: 10.1002/9781119951438.eibc0408

  3. Gaussian Basis Sets for Quantum Mechanical (QM) Calculations

    Standard Article

    Encyclopedia of Inorganic Chemistry

    Kirk A. Peterson

    Published Online : 15 SEP 2009, DOI: 10.1002/0470862106.ia661

  4. 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

  5. Are β-H-Eliminations or Alkene Insertions Feasible Elementary Steps in Catalytic Cycles Involving Gold(I) Alkyl Species or Gold(I) Hydrides?

    Chemistry - A European Journal

    Volume 19, Issue 12, March 18, 2013, Pages: 3954–3961, Dr. Günter Klatt, Dr. Rong Xu, Dr. Markus Pernpointner, Lise Molinari, Tran Quang Hung, Dr. Frank Rominger, Prof. Dr. A. Stephen K. Hashmi and Prof. Dr. Horst Köppel

    Version of Record online : 10 FEB 2013, DOI: 10.1002/chem.201203043

  6. 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

  7. 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

  8. Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 622–632, Amir Karton and Lars Goerigk

    Version of Record online : 3 FEB 2015, DOI: 10.1002/jcc.23837

  9. Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model

    Journal of Computational Chemistry

    Volume 36, Issue 28, October 30, 2015, Pages: 2114–2124, Samuel Genheden, Ulf Ryde and Pär Söderhjelm

    Version of Record online : 17 AUG 2015, DOI: 10.1002/jcc.24048

  10. Indaphyrins and Indachlorins: Optical and Chiroptical Properties of a Family of Helimeric Porphyrinoids

    European Journal of Organic Chemistry

    Volume 2015, Issue 18, June 2015, Pages: 3913–3922, Daniel C. G. Götz, Andreas C. Gehrold, Sarina J. Dorazio, Pedro Daddario, Lalith Samankumara, Gerhard Bringmann, Christian Brückner and Torsten Bruhn

    Version of Record online : 11 MAY 2015, DOI: 10.1002/ejoc.201500511

  11. Bonding of Gold with Unsaturated Species

    ChemPhysChem

    Volume 13, Issue 8, June 4, 2012, Pages: 2090–2096, Dr. Paola Nava, Dr. Denis Hagebaum-Reignier and Prof. Stéphane Humbel

    Version of Record online : 13 APR 2012, DOI: 10.1002/cphc.201101065

  12. You have full text access to this OnlineOpen article
    Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes

    Chemistry - A European Journal

    Volume 19, Issue 11, March 11, 2013, Pages: 3620–3628, Dr. J. Grant Hill and Xiaojun Hu

    Version of Record online : 18 FEB 2013, DOI: 10.1002/chem.201204312

  13. Bonding Situation in “Early-Late” Transition Metal Complexes Cl3MM′(PCl3)4 (M = Ti, Zr, Hf; M′ = Co, Rh, Ir) – Theoretical Study for a Ligand Fine Tuning of MM′ Bonds

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 637, Issue 12, October 2011, Pages: 1728–1735, Nozomi Takagi, Andreas Krapp and Prof. Dr. Gernot Frenking

    Version of Record online : 15 JUN 2011, DOI: 10.1002/zaac.201100198

  14. Analysis of Potential Molecular Catalysts for the Hydroamination of Ethylene with Ammonia: A DFT Study with [Ir(PCP)] and [Ir(PSiP)] Complexes

    Chemistry - A European Journal

    Volume 19, Issue 3, January 14, 2013, Pages: 1020–1027, Andreas Uhe, Dr. Markus Hölscher and Prof. Dr. Walter Leitner

    Version of Record online : 26 NOV 2012, DOI: 10.1002/chem.201202185

  15. 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

  16. Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure

    Journal of Computational Chemistry

    Volume 32, Issue 14, 15 November 2011, Pages: 3129–3134, Alexander Baldes, Wim Klopper, Ján Šimunek, Jozef Noga and Florian Weigend

    Version of Record online : 26 JUL 2011, DOI: 10.1002/jcc.21877

  17. [P3Se4]+: A Binary Phosphorus–Selenium Cation

    Chemistry - A European Journal

    Volume 21, Issue 27, June 26, 2015, Pages: 9697–9712, Dr. Kai-Oliver Feldmann, Dr. Thomas Wiegand, Dr. Jinjun Ren, Prof. Dr. Hellmut Eckert, Joachim Breternitz, Matthias F. Groh, Ulrike Müller, Prof. Dr. Michael Ruck, Dr. Boris Maryasin, Prof. Dr. Christian Ochsenfeld, Dr. Oliver Schön, Prof. Dr. Konstantin Karaghiosoff and Prof. Dr. Jan J. Weigand

    Version of Record online : 8 MAY 2015, DOI: 10.1002/chem.201406476

  18. Rearrangement Reactions of Tritylcarbenes: Surprising Ring Expansion and Computational Investigation

    Chemistry - A European Journal

    Volume 21, Issue 42, October 12, 2015, Pages: 14911–14923, Prof. Dr. Klaus Banert, Dr. Manfred Hagedorn, Tom Pester, Nicole Siebert, Cornelius Staude, Ivan Tchernook, Dr. Katharina Rathmann, Oldamur Hollóczki and Prof. Dr. Joachim Friedrich

    Version of Record online : 21 AUG 2015, DOI: 10.1002/chem.201501352

  19. [2.2]Paracyclophanediyldiphosphane Complexes of Gold

    European Journal of Inorganic Chemistry

    Volume 2012, Issue 31, November 2012, Pages: 5033–5042, Christian Sarcher, Anja Lühl, Florian C. Falk, Sergei Lebedkin, Michael Kühn, Cong Wang, Jan Paradies, Manfred M. Kappes, Wim Klopper and Peter W. Roesky

    Version of Record online : 12 SEP 2012, DOI: 10.1002/ejic.201200751

  20. You have free access to this content
    Seminumerical calculation of the Hartree–Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals

    Journal of Computational Chemistry

    Volume 33, Issue 7, 15 March 2012, Pages: 810–816, Philipp Plessow and Florian Weigend

    Version of Record online : 7 JAN 2012, DOI: 10.1002/jcc.22901