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There are 3077 results for: content related to: Extending Hirshfeld-I to bulk and periodic materials

  1. A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1561–1567, Dieter Ghillemijn, Patrick Bultinck, Dimitri Van Neck and Paul W. Ayers

    Version of Record online : 15 FEB 2011, DOI: 10.1002/jcc.21734

  2. Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis

    Journal of Computational Chemistry

    Volume 25, Issue 2, 30 January 2004, Pages: 189–210, Célia Fonseca Guerra, Jan-Willem Handgraaf, Evert Jan Baerends and F. Matthias Bickelhaupt

    Version of Record online : 18 NOV 2003, DOI: 10.1002/jcc.10351

  3. You have free access to this content
    Chemical fragments in real space: Definitions, properties, and energetic decompositions

    Journal of Computational Chemistry

    Volume 28, Issue 1, 15 January 2007, Pages: 161–184, A. Martín Pendás, M. A. Blanco and E. Francisco

    Version of Record online : 23 OCT 2006, DOI: 10.1002/jcc.20469

  4. Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices

    Journal of Computational Chemistry

    Volume 32, Issue 3, February 2011, Pages: 386–395, Wouter Heyndrickx, Pedro Salvador, Patrick Bultinck, Miquel Solà and Eduard Matito

    Version of Record online : 27 AUG 2010, DOI: 10.1002/jcc.21621

  5. Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

    Journal of Computational Chemistry

    Volume 23, Issue 12, September 2002, Pages: 1198–1209, F. De Proft, C. Van Alsenoy, A. Peeters, W. Langenaeker and P. Geerlings

    Version of Record online : 28 JUN 2002, DOI: 10.1002/jcc.10067

  6. Entropy/information indices of the “stockholder” atoms-in-molecules

    International Journal of Quantum Chemistry

    Volume 101, Issue 4, 2005, Pages: 349–362, Roman F. Nalewajski and Elżbieta Broniatowska

    Version of Record online : 2 DEC 2004, DOI: 10.1002/qua.20271

  7. Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?

    International Journal of Quantum Chemistry

    Volume 109, Issue 9, 2009, Pages: 1790–1806, Soumen Saha, Ram Kinkar Roy and Paul W. Ayers

    Version of Record online : 25 NOV 2008, DOI: 10.1002/qua.21901

  8. Information distance analysis of molecular electron densities

    International Journal of Quantum Chemistry

    Volume 87, Issue 4, 2002, Pages: 198–213, Roman F. Nalewajski, Elžbieta Świtka and Artur Michalak

    Version of Record online : 31 JAN 2002, DOI: 10.1002/qua.10100

  9. Comment on “Extending Hirshfeld-I to bulk and periodic materials”

    Journal of Computational Chemistry

    Volume 34, Issue 5, 15 February 2013, Pages: 418–421, Thomas A. Manz

    Version of Record online : 5 DEC 2012, DOI: 10.1002/jcc.23191

  10. Which atomic charges are best adapted to describe polyoxometalates?

    International Journal of Quantum Chemistry

    Volume 110, Issue 12, October 2010, Pages: 2155–2161, Blandine Courcot and Adam J. Bridgeman

    Version of Record online : 24 MAR 2010, DOI: 10.1002/qua.22515

  11. Electron Densities: Population Analysis and Beyond

    Standard Article

    Encyclopedia of Physical Organic Chemistry

    Renato Contreras, Luis R. Domingo and Bernard Silvi

    Published Online : 9 APR 2017, DOI: 10.1002/9781118468586.epoc4003

  12. On the Usefulness of Bond Orders and Overlap Populations to Chalcogen–Nitrogen Systems

    European Journal of Inorganic Chemistry

    Volume 2006, Issue 1, January 2006, Pages: 69–77, Julianna Oláh, Frank Blockhuys, Tamás Veszprémi and Christian Van Alsenoy

    Version of Record online : 15 NOV 2005, DOI: 10.1002/ejic.200500489

  13. Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability

    Journal of Computational Chemistry

    Volume 36, Issue 24, September 15, 2015, Pages: 1831–1843, Nicolás Otero, Christian Van Alsenoy, Claude Pouchan and Panaghiotis Karamanis

    Version of Record online : 21 JUL 2015, DOI: 10.1002/jcc.24003

  14. Reply to ‘comment on “extending Hirshfeld-I to bulk and periodic materials”’

    Journal of Computational Chemistry

    Volume 34, Issue 5, 15 February 2013, Pages: 422–427, Danny E. P. Vanpoucke, Isabel Van Driessche and Patrick Bultinck

    Version of Record online : 12 DEC 2012, DOI: 10.1002/jcc.23193

  15. Kinetic energy decomposition scheme based on information theory

    Journal of Computational Chemistry

    Volume 34, Issue 32, 15 December 2013, Pages: 2787–2795, Yutaka Imamura, Jun Suzuki and Hiromi Nakai

    Version of Record online : 16 OCT 2013, DOI: 10.1002/jcc.23457

  16. Synthesis and Theoretical Hirshfeld Analysis of a Supramolecular Heteropolyoxovanadate Architecture

    European Journal of Inorganic Chemistry

    Volume 2011, Issue 11, April 2011, Pages: 1719–1724, Mathias Grabau, Johannes Forster, Kirsten Heussner and Carsten Streb

    Version of Record online : 1 MAR 2011, DOI: 10.1002/ejic.201001155

  17. Controlling the Confinement and Alignment of Fullerene C70 in para-Substituted Calix[5]arenes

    Chemistry - A European Journal

    Volume 13, Issue 14, May 7, 2007, Pages: 3907–3912, Mohamed Makha, Joshua J. McKinnon, Alexandre N. Sobolev, Mark A. Spackman and Colin L. Raston

    Version of Record online : 26 FEB 2007, DOI: 10.1002/chem.200601188

  18. Intermolecular Interactions in Fluorinated Tetraarylporphyrins: An Experimental and Theoretical Study

    European Journal of Inorganic Chemistry

    Volume 2014, Issue 16, June 2014, Pages: 2653–2662, Rahul Soman, Subramaniam Sujatha, Susmita De, Vallyanga Chalil Rojisha, Pattiyil Parameswaran, Babu Varghese and Chellaiah Arunkumar

    Version of Record online : 2 MAY 2014, DOI: 10.1002/ejic.201402008

  19. Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density

    Journal of Computational Chemistry

    Volume 32, Issue 16, December 2011, Pages: 3485–3496, Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier and Paul W. Ayers

    Version of Record online : 15 SEP 2011, DOI: 10.1002/jcc.21933

  20. Estimation of Lattice Enthalpies of Ionic Liquids Supported by Hirshfeld Analysis

    ChemPhysChem

    Volume 16, Issue 13, September 14, 2015, Pages: 2890–2898, Dr. Ulrich P. Preiss, Dr. Dzmitry H. Zaitsau, Dr. Witali Beichel, Dr. Daniel Himmel, Dr. Alexander Higelin, Dr. Klaus Merz, Niklas Caesar and Prof. Dr. Sergey P. Verevkin

    Version of Record online : 28 JUL 2015, DOI: 10.1002/cphc.201500249