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There are 69819 results for: content related to: Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Brønsted–Evans–Polanyi Relations: A Theoretical Insight

  1. 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

  2. Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Brønsted–Evans–Polanyi Relations: A Theoretical Insight

    Angewandte Chemie International Edition

    Volume 48, Issue 47, November 9, 2009, Pages: 8978–8980, David Loffreda, Françoise Delbecq, Fabienne Vigné and Philippe Sautet

    Version of Record online : 19 SEP 2009, DOI: 10.1002/anie.200902800

  3. The Origin of Aromaticity: Important Role of the Sigma Framework in Benzene


    Volume 5, Issue 9, September 20, 2004, Pages: 1352–1364, Borislav Kovačević, Danijela Barić, Zvonimir B. Maksić and Thomas Müller

    Version of Record online : 17 SEP 2004, DOI: 10.1002/cphc.200400061

  4. Ab Initio Studies of Electron Acceptor–Donor Interactions with Blue- and Red-Shifted Hydrogen Bonds


    Volume 6, Issue 7, July 11, 2005, Pages: 1282–1292, Pawel Rodziewicz, Konstantin S. Rutkowski, Sonia M. Melikova and Aleksander Koll

    Version of Record online : 21 JUN 2005, DOI: 10.1002/cphc.200500047

  5. Synergistic Effects and Correlating Polarity Parameters in Binary Mixtures of Ionic Liquids


    Volume 16, Issue 5, April 7, 2015, Pages: 1026–1034, Vijay Beniwal and Dr. Anil Kumar

    Version of Record online : 6 FEB 2015, DOI: 10.1002/cphc.201402825

  6. The Properties of Weak and Strong Dihydrogen-Bonded D[BOND]H⋅⋅⋅H[BOND]A Complexes


    Volume 7, Issue 3, March 13, 2006, Pages: 629–639, Hubert Cybulski, Elwira Tymińska and Joanna Sadlej

    Version of Record online : 14 FEB 2006, DOI: 10.1002/cphc.200500462

  7. Uncovering the Missing Link between Molecular Electrochemistry and Electrocatalysis: Mechanism of the Reduction of Benzyl Chloride at Silver Cathodes


    Volume 1, Issue 1, January 3, 2014, Pages: 227–240, Dr. Oleksiy V. Klymenko, Dr. Olivier Buriez, Prof. Dr. Eric Labbé, Prof. Dr. Dong-Ping Zhan, Prof. Dr. Sandra Rondinini, Prof. Dr. Zhong-Qun Tian, Prof. Dr. Irina Svir and Prof. Dr. Christian Amatore

    Version of Record online : 11 OCT 2013, DOI: 10.1002/celc.201300101

  8. A Radical-Anion Chain Mechanism Initiated by Dissociative Electron Transfer to a Bicyclic Endoperoxide: Insight into the Fragmentation Chemistry of Neutral Biradicals and Distonic Radical Anions

    Chemistry - A European Journal

    Volume 14, Issue 6, February 18, 2008, Pages: 1698–1709, David C. Magri and Mark S. Workentin

    Version of Record online : 25 JAN 2008, DOI: 10.1002/chem.200701740

  9. Analysis of Energy Stabilization inside the Hydrophobic Core of Rubredoxin


    Volume 10, Issue 3, February 23, 2009, Pages: 543–548, Karel Berka, Pavel Hobza and Jiří Vondrášek

    Version of Record online : 23 JAN 2009, DOI: 10.1002/cphc.200800401

  10. Bond Paths as Privileged Exchange Channels

    Chemistry - A European Journal

    Volume 13, Issue 33, November 16, 2007, Pages: 9362–9371, A. Martín Pendás, Evelio Francisco, Miguel A. Blanco and Carlo Gatti

    Version of Record online : 2 AUG 2007, DOI: 10.1002/chem.200700408

  11. Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex


    Volume 6, Issue 7, July 11, 2005, Pages: 1393–1410, Latévi Max Lawson Daku, Alfredo Vargas, Andreas Hauser, Antony Fouqueau and Mark Earl Casida

    Version of Record online : 21 JUN 2005, DOI: 10.1002/cphc.200400584

  12. Linear Polynuclear Helicates as a Link between Discrete Supramolecular Complexes and Programmed Infinite Polymetallic Chains

    Chemistry - A European Journal

    Volume 14, Issue 10, March 27, 2008, Pages: 2994–3005, Natalia Dalla-Favera, Josef Hamacek, Michal Borkovec, Damien Jeannerat, Frédéric Gumy, Jean-Claude G. Bünzli, Gianfranco Ercolani and Claude Piguet

    Version of Record online : 21 FEB 2008, DOI: 10.1002/chem.200701465

  13. Role of Edge Geometry and Magnetic Interaction in Opening Bandgap of Low-Dimensional Graphene


    Volume 15, Issue 5, April 4, 2014, Pages: 958–965, Prof. Yongfu Zhu, Prof. Jianshe Lian and Prof. Qing Jiang

    Version of Record online : 11 MAR 2014, DOI: 10.1002/cphc.201301127

  14. How Can Rotaxanes Be Modified by Varying Functional Groups at the Axle?—A Combined Theoretical and Experimental Analysis of Thermochemistry and Electronic Effects

    Chemistry - A European Journal

    Volume 14, Issue 4, January 28, 2008, Pages: 1216–1227, Christian Spickermann, Thorsten Felder, Christoph A. Schalley and Barbara Kirchner

    Version of Record online : 21 NOV 2007, DOI: 10.1002/chem.200700479

  15. Lewis Acidity/Basicity of π-Electron Systems: Theoretical Study of a Molecular Interaction between a π System and a Lewis Acid/Base

    Chemistry - A European Journal

    Volume 11, Issue 15, July 18, 2005, Pages: 4458–4464, Shun-ichi Kawahara, Seiji Tsuzuki and Tadafumi Uchimaru

    Version of Record online : 10 MAY 2005, DOI: 10.1002/chem.200400912

  16. Window consensus PCA for multiblock statistical process control: adaption to small and time-dependent normal operating condition regions, illustrated by online high performance liquid chromatography of a three-stage continuous process

    Journal of Chemometrics

    Volume 24, Issue 9, September 2010, Pages: 596–609, Diana L. S. Ferreira, Sila Kittiwachana, Louise A. Fido, Duncan R. Thompson, Richard E. A. Escott and Richard G. Brereton

    Version of Record online : 21 JUL 2010, DOI: 10.1002/cem.1322

  17. Self-Diffusion on Au(100): A Density Functional Theory Study


    Volume 11, Issue 7, May 17, 2010, Pages: 1395–1404, Kay Pötting, Wolfgang Schmickler and Timo Jacob

    Version of Record online : 22 DEC 2009, DOI: 10.1002/cphc.200900807

  18. Explaining Level Inversion of the La and Lb States of Indole and Indole Derivatives in Polar Solvents


    Volume 16, Issue 8, June 8, 2015, Pages: 1695–1702, Dr. Daria Brisker-Klaiman and Prof. Dr. Andreas Dreuw

    Version of Record online : 20 MAR 2015, DOI: 10.1002/cphc.201500073

  19. Crown-Tetrathiafulvalenes Attached to a Pyrrole or an EDOT Unit: Synthesis, Electropolymerization and Recognition Properties

    Chemistry - A European Journal

    Volume 10, Issue 24, December 17, 2004, Pages: 6497–6509, Gaëlle Trippé, Franck Le Derf, Joël Lyskawa, Miloud Mazari, Jean Roncali, Alain Gorgues, Eric Levillain and Marc Sallé

    Version of Record online : 10 NOV 2004, DOI: 10.1002/chem.200400303

  20. N-Heterocyclic Tridentate Aromatic Ligands Bound to [Ln(hexafluoroacetylacetonate)3] Units: Thermodynamic, Structural, and Luminescent Properties

    Chemistry - A European Journal

    Volume 18, Issue 23, June 4, 2012, Pages: 7155–7168, Amir Zaïm, Dr. Homayoun Nozary, Dr. Laure Guénée, Dr. Céline Besnard, Dr. Jean-François Lemonnier, Prof. Dr. Stéphane Petoud and Prof. Dr. Claude Piguet

    Version of Record online : 30 APR 2012, DOI: 10.1002/chem.201102827