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There are 9050 results for: content related to: Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives

  1. Natural bond critical point analysis: Quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bonding

    Journal of Computational Chemistry

    Volume 33, Issue 30, 15 November 2012, Pages: 2440–2449, Frank Weinhold

    Version of Record online : 27 JUL 2012, DOI: 10.1002/jcc.23057

  2. A topological assessment of the electronic structure of mesoionic compounds

    Journal of Computational Chemistry

    Volume 36, Issue 25, September 30, 2015, Pages: 1907–1918, Italo Curvelo Anjos and Gerd Bruno Rocha

    Version of Record online : 31 JUL 2015, DOI: 10.1002/jcc.24027

  3. Bay-type H···H “bonding” in cis-2-butene and related species: QTAIM versus NBO description

    Journal of Computational Chemistry

    Volume 35, Issue 20, July 30, 2014, Pages: 1499–1508, Frank Weinhold, Paul von Ragué Schleyer and William Chadwick McKee

    Version of Record online : 12 JUN 2014, DOI: 10.1002/jcc.23654

  4. Biphenyl: A stress tensor and vector-based perspective explored within the quantum theory of atoms in molecules

    International Journal of Quantum Chemistry

    Volume 115, Issue 23, December 5, 2015, Pages: 1678–1690, Samantha Jenkins, Julio R. Maza, Tianlv Xu, Dong Jiajun and Steven R. Kirk

    Version of Record online : 11 SEP 2015, DOI: 10.1002/qua.25006

  5. Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine's σhole

    International Journal of Quantum Chemistry

    Volume 115, Issue 7, April 5, 2015, Pages: 453–470, Arpita Varadwaj, Pradeep R. Varadwaj and Bih-Yaw Jin

    Version of Record online : 5 FEB 2015, DOI: 10.1002/qua.24877

  6. A Position-Space View on Chemical Bonding in Metal Diborides with AlB2 Type of Crystal Structure

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 639, Issue 11, September 2013, Pages: 2025–2035, Frank R. Wagner, Alexey I. Baranov, Yuri Grin and Miroslav Kohout

    Version of Record online : 11 MAR 2013, DOI: 10.1002/zaac.201200523

  7. An efficient method for computing the QTAIM topology of a scalar field: The electron density case

    Journal of Computational Chemistry

    Volume 34, Issue 8, 30 March 2013, Pages: 681–686, Juan I. Rodríguez

    Version of Record online : 23 NOV 2012, DOI: 10.1002/jcc.23180

  8. Can 2-acylpyrroles form an intramolecular hydrogen bond?

    Journal of Physical Organic Chemistry

    Volume 28, Issue 10, October 2015, Pages: 652–662, Alina T. Dubis, Piotr Stasiewicz, Katarzyna Pogorzelec-Glaser and Andrzej Łapiński

    Version of Record online : 6 JUL 2015, DOI: 10.1002/poc.3468

  9. Toward a Consistent Interpretation of the QTAIM: Tortuous Link between Chemical Bonds, Interactions, and Bond/Line Paths

    Chemistry - A European Journal

    Volume 20, Issue 32, August 4, 2014, Pages: 10140–10152, Dr. Cina Foroutan-Nejad, Prof. Dr. Shant Shahbazian and Prof. Dr. Radek Marek

    Version of Record online : 2 JUL 2014, DOI: 10.1002/chem.201402177

  10. On The Lower Lewis Basicity of Siloxanes Compared to Ethers

    European Journal of Inorganic Chemistry

    Volume 2012, Issue 36, December 2012, Pages: 6002–6010, Jack Passmore and J. Mikko Rautiainen

    Version of Record online : 15 NOV 2012, DOI: 10.1002/ejic.201200881

  11. Forced Bonding and QTAIM Deficiencies: A Case Study of the Nature of Interactions in He@Adamantane and the Origin of the High Metastability

    Chemistry - A European Journal

    Volume 19, Issue 33, August 12, 2013, Pages: 10945–10957, Dr. Piotr I. Dem'yanov and Pavel M. Polestshuk

    Version of Record online : 21 JUN 2013, DOI: 10.1002/chem.201300317

  12. Covalence and Ionicity in MgAgAs-Type Compounds

    Chemistry - A European Journal

    Volume 20, Issue 31, July 28, 2014, Pages: 9702–9708, David Bende, Prof. Yuri Grin and Dr. Frank R. Wagner

    Version of Record online : 2 JUL 2014, DOI: 10.1002/chem.201400299

  13. 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

  14. Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules

    International Journal of Quantum Chemistry

    Volume 112, Issue 19, 5 October 2012, Pages: 3198–3204, Luiz Alberto Terrabuio and Roberto L. A. Haiduke

    Version of Record online : 23 APR 2012, DOI: 10.1002/qua.24135

  15. A Bond Path and an Attractive Ehrenfest Force Do Not Necessarily Indicate Bonding Interactions: Case Study on M2X2 (M=Li, Na, K; X=H, OH, F, Cl)

    Chemistry - A European Journal

    Volume 18, Issue 16, April 16, 2012, Pages: 4982–4993, Dr. Piotr Dem'yanov and Pavel Polestshuk

    Version of Record online : 13 MAR 2012, DOI: 10.1002/chem.201101863

  16. Quantifying the Nature of Lone Pair Domains

    ChemPhysChem

    Volume 14, Issue 16, November 11, 2013, Pages: 3714–3725, Dr. Martin Rahm and Prof. Karl. O. Christe

    Version of Record online : 9 SEP 2013, DOI: 10.1002/cphc.201300723

  17. A QTAIM and stress tensor perspective of large-amplitude motions of the tetrasulfur tetranitride S4N4 molecular graph

    International Journal of Quantum Chemistry

    Volume 116, Issue 13, July 5, 2016, Pages: 1025–1039, Yuning Xu, Tianlv Xu, Dong Jiajun, Steven R. Kirk and Samantha Jenkins

    Version of Record online : 8 MAR 2016, DOI: 10.1002/qua.25122

  18. You have full text access to this OnlineOpen article
    Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

    Journal of Computational Chemistry

    Volume 35, Issue 16, 15 June 2014, Pages: 1165–1198, Chérif F. Matta

    Version of Record online : 28 APR 2014, DOI: 10.1002/jcc.23608

  19. Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination

    Journal of Computational Chemistry

    Volume 36, Issue 15, June 5, 2015, Pages: 1167–1175, Benoit de Courcy, Etienne Derat and Jean-Philip Piquemal

    Version of Record online : 21 APR 2015, DOI: 10.1002/jcc.23911

  20. Electron localization and delocalization indices for solids

    Journal of Computational Chemistry

    Volume 32, Issue 10, 30 July 2011, Pages: 2064–2076, Alexey I. Baranov and Miroslav Kohout

    Version of Record online : 29 APR 2011, DOI: 10.1002/jcc.21784