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There are 40733 results for: content related to: A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: Application to the Z effect in O=C-X-R and related units

  1. 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

  2. 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

  3. Hydrogen–hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods

    Journal of Computational Chemistry

    Volume 35, Issue 26, October 5, 2014, Pages: 1883–1889, Kiamars Eskandari and Christian Van Alsenoy

    Version of Record online : 29 JUL 2014, DOI: 10.1002/jcc.23698

  4. 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

  5. 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

  6. Antibond Breaking—The Formation and Decomposition of He@Adamantane: Descriptions, Explanations, and Meaning of Concepts

    Chemistry - A European Journal

    Volume 16, Issue 30, August 9, 2010, Pages: 9107–9116, Shu-Guang Wang, Yi-Xiang Qiu and W. H. Eugen Schwarz

    Version of Record online : 9 JUL 2010, DOI: 10.1002/chem.201000789

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. Relativistic (SR-ZORA) quantum theory of atoms in molecules properties

    Journal of Computational Chemistry

    Volume 38, Issue 2, January 15, 2017, Pages: 81–86, James S. M. Anderson, Juan I. Rodríguez, Paul W. Ayers and Andreas W. Götz

    Version of Record online : 10 NOV 2016, DOI: 10.1002/jcc.24520

  13. A stress tensor and QTAIM perspective on the substituent effects of biphenyl subjected to torsion

    Journal of Computational Chemistry

    Volume 37, Issue 28, October 30, 2016, Pages: 2508–2517, D. Jiajun, J. R. Maza, Y. Xu, T. Xu, R. Momen, S. R. Kirk and S. Jenkins

    Version of Record online : 21 AUG 2016, DOI: 10.1002/jcc.24476

  14. 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

  15. 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

  16. Bonding in Endohedral Metallofullerenes as Studied by Quantum Theory of Atoms in Molecules

    Chemistry - A European Journal

    Volume 15, Issue 38, September 28, 2009, Pages: 9707–9729, Alexey A. Popov  and Lothar Dunsch

    Version of Record online : 18 AUG 2009, DOI: 10.1002/chem.200901045

  17. Hexahalogenated and their mixed benzene derivatives as prototypes for the understanding of halogen···halogen intramolecular interactions: New insights from combined DFT, QTAIM-, and RDG-based NCI analyses

    Journal of Computational Chemistry

    Volume 36, Issue 31, December 5, 2015, Pages: 2328–2343, Pradeep R. Varadwaj, Arpita Varadwaj and Bih-Yaw Jin

    Version of Record online : 27 OCT 2015, DOI: 10.1002/jcc.24211

  18. Optimization of a molecular mechanics force field for type-II polyoxometalates focussing on electrostatic interactions: A case study

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1703–1710, Blandine Courcot and Adam J. Bridgeman

    Version of Record online : 1 MAR 2011, DOI: 10.1002/jcc.21752

  19. Quantum topological resolution of catalyst proficiency

    International Journal of Quantum Chemistry

    Volume 115, Issue 14, July 15, 2015, Pages: 875–883, Samantha Jenkins, Chen-Xia Xiao, Tianlv Xu, Dulin Yin, Steven R. Kirk and Gregory A. Chass

    Version of Record online : 20 APR 2015, DOI: 10.1002/qua.24922

  20. 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