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There are 9859 results for: content related to: Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations

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  1. Microsolvation of the 4-Aminobenzonitrile Cation (ABN+) in a Nonpolar Solvent: IR Spectra of ABN+[BOND]Ln (L=Ar and N2, n≤4)

    ChemPhysChem

    Volume 14, Issue 4, March 18, 2013, Pages: 728–740, Matthias Schmies, Alexander Patzer, Sarah Kruppe, Prof. Dr. Mitsuhiko Miyazaki, Prof. Dr. Shun-ichi Ishiuchi, Prof. Dr. Masaaki Fujii and Prof. Dr. Otto Dopfer

    Article first published online : 3 DEC 2012, DOI: 10.1002/cphc.201200790

  2. Thiophene-Containing Pechmann Dyes and Related Compounds: Synthesis, and Experimental and DFT Characterisation

    Chemistry - A European Journal

    Volume 18, Issue 2, January 9, 2012, Pages: 695–708, Dr. Eric Assen B. Kantchev, Dr. Tyler B. Norsten, Marilyn L. Y. Tan, Joey J. Y. Ng and Dr. Michael B. Sullivan

    Article first published online : 8 DEC 2011, DOI: 10.1002/chem.201101903

  3. Competitive Reactions of Organophosphorus Radicals on Coke Surfaces

    Chemistry - A European Journal

    Volume 17, Issue 43, October 17, 2011, Pages: 12027–12036, Dr. Saron Catak, Dr. Ir. Karen Hemelsoet, Dr. Laura Hermosilla , Prof. Dr. Michel Waroquier and Prof. Dr. Ir. Veronique Van Speybroeck

    Article first published online : 28 SEP 2011, DOI: 10.1002/chem.201100712

  4. Modelling Zwitterions in Solution: 3-Fluoro-γ-aminobutyric Acid (3F-GABA)

    Chemistry - A European Journal

    Volume 18, Issue 1, January 2, 2012, Pages: 184–195, Dr. Jie Cao, M. Sc. Ragnar Bjornsson, Prof. Dr. Michael Bühl, Prof. Dr. Walter Thiel and Dr. Tanja van Mourik

    Article first published online : 8 DEC 2011, DOI: 10.1002/chem.201101674

  5. Topology Switching in [32]Heptaphyrins Controlled by Solvent, Protonation, and meso Substituents

    Chemistry - A European Journal

    Volume 19, Issue 5, January 28, 2013, Pages: 1617–1628, Dr. Mercedes Alonso, Prof. Paul Geerlings and Prof. Frank De Proft

    Article first published online : 18 DEC 2012, DOI: 10.1002/chem.201203295

  6. Theoretical Perspectives on Redox “Non-Innocent” Oxazolidine N-Oxide Iron Nitroxide Complexes

    European Journal of Inorganic Chemistry

    Volume 2013, Issue 5-6, February 2013, Pages: 1024–1032, Subrata Tewary, Ian A. Gass, Keith S. Murray and Gopalan Rajaraman

    Article first published online : 18 JAN 2013, DOI: 10.1002/ejic.201201077

  7. The σ-Hole Phenomenon of Halogen Atoms Forms the Structural Basis of the Strong Inhibitory Potency of C5 Halogen Substituted Glucopyranosyl Nucleosides towards Glycogen Phosphorylase b

    ChemMedChem

    Volume 7, Issue 4, April 2012, Pages: 722–732, Anastasia L. Kantsadi, Dr. Joseph M. Hayes, Dr. Stella Manta, Dr. Vicky T. Skamnaki, Christos Kiritsis, Dr. Anna-Maria G. Psarra, Zissis Koutsogiannis, Athina Dimopoulou, Stavroula Theofanous, Nikolaos Nikoleousakos, Dr. Panagiotis Zoumpoulakis, Dr. Maria Kontou, Dr. George Papadopoulos, Dr. Spyros E. Zographos, Prof. Dimitris Komiotis and Prof. Demetres D. Leonidas

    Article first published online : 20 JAN 2012, DOI: 10.1002/cmdc.201100533

  8. Viability of Möbius Topologies in [26]- and [28]Hexaphyrins

    Chemistry - A European Journal

    Volume 18, Issue 35, August 27, 2012, Pages: 10916–10928, Dr. Mercedes Alonso, Prof. Paul Geerlings and Prof. Frank de Proft

    Article first published online : 17 JUL 2012, DOI: 10.1002/chem.201200511

  9. Can a Single Molecule of Water be Completely Isolated Within the Subnano-Space Inside the Fullerene C60 Cage? A Quantum Chemical Prospective

    Chemistry - A European Journal

    Volume 18, Issue 48, November 26, 2012, Pages: 15345–15360, Arpita Varadwaj and Dr. Pradeep R. Varadwaj

    Article first published online : 22 OCT 2012, DOI: 10.1002/chem.201200969

  10. Potential-Energy and Free-Energy Surfaces of Glycyl-Phenylalanyl-Alanine (GFA) Tripeptide: Experiment and Theory

    Chemistry - A European Journal

    Volume 14, Issue 16, May 29, 2008, Pages: 4886–4898, Haydee Valdes, Vojtech Spiwok, Jan Rezac, David Reha, Ali G. Abo-Riziq, Mattanjah S. de Vries and Pavel Hobza

    Article first published online : 17 APR 2008, DOI: 10.1002/chem.200800085

  11. Hydrogen Bonding in Phosphine Oxide/Phosphate–Phenol Complexes

    ChemPhysChem

    Volume 11, Issue 10, July 12, 2010, Pages: 2230–2240, Ruud Cuypers, Ernst J. R. Sudhölter and Han Zuilhof

    Article first published online : 2 JUL 2010, DOI: 10.1002/cphc.201000084

  12. Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields

    European Journal of Organic Chemistry

    Volume 2013, Issue 6, February 2013, Pages: 1058–1067, Ann De Blieck, Saron Catak, Wouter Debrouwer, Józef Drabowicz, Karen Hemelsoet, Toon Verstraelen, Michel Waroquier, Veronique Van Speybroeck and Christian V. Stevens

    Article first published online : 14 JAN 2013, DOI: 10.1002/ejoc.201201437

  13. Comprehensive DFT Study on Site-, Regio-, and Stereoselectivity of Diels–Alder Reactions Leading to 5-Hydroxybenzofurans

    European Journal of Organic Chemistry

    Volume 2011, Issue 4, February 2011, Pages: 721–729, Romina Brasca, María N. Kneeteman, Pedro M. E. Mancini and Walter M. F. Fabian

    Article first published online : 9 DEC 2010, DOI: 10.1002/ejoc.201001196

  14. Do Cation⋅⋅⋅π Interactions Always Need to be 1:1?

    ChemPhysChem

    Volume 13, Issue 3, February 2012, Pages: 695–698, Sharon Achamma Abraham, Deepthi Jose and Prof. Ayan Datta

    Article first published online : 20 JAN 2012, DOI: 10.1002/cphc.201100996

  15. Highly Accurate CCSD(T) and DFT–SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

    ChemPhysChem

    Volume 9, Issue 11, August 4, 2008, Pages: 1636–1644, Michal Pitoňák, Kevin E. Riley, Pavel Neogrády and Pavel Hobza

    Article first published online : 23 JUN 2008, DOI: 10.1002/cphc.200800286

  16. Steric Control in the π-Dimerization of Oligothiophene Radical Cations Annelated with Bicyclo[2.2.2]octene Units

    Chemistry - A European Journal

    Volume 19, Issue 17, April 22, 2013, Pages: 5457–5467, Masaki Tateno, Dr. Masayoshi Takase, Prof. Masahiko Iyoda, Prof. Koichi Komatsu and Prof. Tohru Nishinaga

    Article first published online : 28 FEB 2013, DOI: 10.1002/chem.201204332

  17. From Single Molecule to Crystal: Mapping Out the Conformations of Tartaric Acids and Their Derivatives

    ChemPhysChem

    Volume 13, Issue 6, April 23, 2012, Pages: 1500–1506, Dr. Agnieszka Janiak, Prof. Dr. Urszula Rychlewska, Dr. Marcin Kwit, Urszula Stępień, Dr. Krystyna Gawrońska and Prof. Dr. Jacek Gawroński

    Article first published online : 13 MAR 2012, DOI: 10.1002/cphc.201200033

  18. Complexation of Phenol and Thiophenol by Amine N-Oxides: Isothermal Titration Calorimetry and ab Initio Calculations

    ChemPhysChem

    Volume 11, Issue 16, November 15, 2010, Pages: 3465–3473, Ir. Ruud Cuypers, Dr. Sukumaran Murali, Dr. Antonius T. M. Marcelis, Prof. Dr. Ernst J. R. Sudhölter and Prof. Dr. Han Zuilhof

    Article first published online : 22 OCT 2010, DOI: 10.1002/cphc.201000482

  19. Hydrogen-Bonding Interactions and Properties of Energetic Nitroamino[1,3,5]triazine-Based Guanidinium Salts: DFT-D and QTAIM Studies

    Chemistry – An Asian Journal

    Volume 7, Issue 11, November 2012, Pages: 2577–2591, Dr. Fang Wang, Dr. Hongchen Du, Dr. Hui Liu and Prof. Xuedong Gong

    Article first published online : 3 SEP 2012, DOI: 10.1002/asia.201200450

  20. Electron Capture by the Thiyl Radical and Disulfide Bond: Ligand Effects on the Reduction Potential

    Chemistry - A European Journal

    Volume 19, Issue 16, April 15, 2013, Pages: 5050–5060, Dr. Goedele Roos, Prof. Frank De Proft and Prof. Paul Geerlings

    Article first published online : 20 FEB 2013, DOI: 10.1002/chem.201203188

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