F. Matthias Bickelhaupt

Research interests

Publications

• Understanding chemical reactivity using the activation strain model

  Nature Protocols · 2020 · 10.1038/s41596-019-0265-0

• Nucleophilic Substitution (S N 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

  ChemPhysChem · 2018 · 10.1002/cphc.201701363

• Analyzing Reaction Rates with the Distortion/Interaction‐Activation Strain Model

  Angewandte Chemie International Edition · 2017 · https://doi.org/10.1002/anie.201701486

• Das Distortion/Interaction‐Activation‐Strain‐Modell zur Analyse von Reaktionsgeschwindigkeiten

  Angewandte Chemie · 2017 · 10.1002/ange.201701486

• The activation strain model and molecular orbital theory

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2015 · 10.1002/wcms.1221

• The many faces of halogen bonding: a review of theoretical models and methods

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2014 · 10.1002/wcms.1189

• The activation strain model and molecular orbital theory: understanding and designing chemical reactions

  Chemical Society Reviews · 2014 · https://doi.org/10.1039/c4cs00055b

• The EDA Perspective of Chemical Bonding

  · 2014 · 10.1002/9783527664696.ch4

• Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

  ChemistryOpen · 2012 · 10.1002/open.201100015

• The activation strain model of chemical reactivity

  Organic & Biomolecular Chemistry · 2010 · 10.1039/b926828f

• Hydrogen–Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms‐In‐Molecules Theory, Does Not Exist

  Chemistry - A European Journal · 2006 · 10.1002/chem.200500850

• A Model of the Chemical Bond Must Be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power

  Chemistry - A European Journal · 2006 · 10.1002/chem.200600057

• Orbital Overlap and Chemical Bonding

  Chemistry - A European Journal · 2006 · 10.1002/chem.200600564

• Absolute Rates of Hole Transfer in DNA

  Journal of the American Chemical Society · 2005 · 10.1021/ja054257e

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

  Journal of Computational Chemistry · 2003 · https://doi.org/10.1002/jcc.10351

• Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies

  The Journal of Chemical Physics · 2003 · 10.1063/1.1615476

• The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

  Angewandte Chemie International Edition · 2003 · 10.1002/anie.200350947

• Chemistry with ADF

  Journal of Computational Chemistry · 2001 · https://doi.org/10.1002/jcc.1056

• Kohn‐Sham Density Functional Theory: Predicting and Understanding Chemistry

  Reviews in computational chemistry · 2000 · https://doi.org/10.1002/9780470125922.ch1

• Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment

  Journal of the American Chemical Society · 2000 · 10.1021/ja993262d

• The Nature of the Transition Metal−Carbonyl Bond and the Question about the Valence Orbitals of Transition Metals. A Bond-Energy Decomposition Analysis of TM(CO)6q (TMq = Hf2-, Ta-, W, Re+, Os2+, Ir3+)

  Journal of the American Chemical Society · 2000 · 10.1021/ja000663g

• The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance

  Chemistry - A European Journal · 1999 · 10.1002/(sici)1521-3765(19991203)5:12<3581::aid-chem3581>3.0.co;2-y

• Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts

  Journal of Computational Chemistry · 1999 · 10.1002/(sici)1096-987x(19990115)20:1<114::aid-jcc12>3.0.co;2-l

• The Carbon−Lithium Electron Pair Bond in (CH3Li)n(n= 1, 2, 4)

  Organometallics · 1996 · 10.1021/om950966x

• THE TOTAL SYNTHESIS OF CHLOROPHYLL

  Journal of the American Chemical Society · 1960 · 10.1021/ja01499a093

Current projects

No projects listed.