Kohn‐Sham Density Functional Theory: Predicting and Understanding Chemistry

• Backside versus Frontside S N 2 Reactions of Alkyl Triflates and Alcohols

  2024 Chemistry - A European Journal article Chemistry Chemical Reaction Mechanisms Open access

  13

  citations
• C−X Bond Activation by Palladium: Steric Shielding versus Steric Attraction

  2022 Chemistry - A European Journal article Chemistry Organometallic Complex Synthesis and Catalysis Open access

  15

  citations
• Polycyclic Aromatic Hydrocarbons (PAHs) in Interstellar Ices: A Computational Study into How the Ice Matrix Influences the Ionic State of PAH Photoproducts

  2022 ACS Earth and Space Chemistry article Physics and Astronomy Astrophysics and Star Formation Studies Open access

  17

  citations
• Cleaner and stronger: how 8-quinolinolate facilitates formation of Co( iii )–thiolate from Co( ii )–disulfide complexes

  2022 Dalton Transactions article Chemistry Inorganic and Organometallic Chemistry Open access

  5

  citations
• How Solvation Influences the S N 2 versus E2 Competition

  2021 The Journal of Organic Chemistry article Chemistry Chemical Reaction Mechanisms Open access

  49

  citations
• How Divalent Cations Interact with the Internal Channel Site of Guanine Quadruplexes

  2021 ChemPhysChem article Biochemistry, Genetics and Molecular Biology DNA and Nucleic Acid Chemistry Open access

  21

  citations
• How the Lewis Base F–Catalyzes the 1,3-Dipolar Cycloaddition between Carbon Dioxide and Nitrilimines

  2021 The Journal of Organic Chemistry article Chemistry Organic Chemistry Cycloaddition Reactions Open access

  24

  citations
• How Lewis Acids Catalyze Ring-Openings of Cyclohexene Oxide

  2021 The Journal of Organic Chemistry article Chemistry Chemical Reaction Mechanisms Open access

  52

  citations
• Lack of Cooperativity in the Triangular X3 Halogen-Bonded Synthon?

  2020 Crystal Growth & Design article Chemistry Crystallography and molecular interactions Open access

  18

  citations
• SN2 versus E2 Competition of F– and PH2– Revisited

  2020 The Journal of Organic Chemistry article Chemistry Chemical Reaction Mechanisms Open access

  32

  citations
• Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs

  2020 ChemPhysChem article Biochemistry, Genetics and Molecular Biology DNA and Nucleic Acid Chemistry Open access

  25

  citations
• Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design

  2020 Journal of Chemical Information and Modeling article Chemistry Crystallography and molecular interactions Open access

  58

  citations
• Understanding chemical reactivity using the activation strain model

  2020 Nature Protocols article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 1 patent

  329

  citations
• Understanding alkali metal cation affinities of multi-layer guanine quadruplex DNA

  2020 Physical Chemistry Chemical Physics article Biochemistry, Genetics and Molecular Biology DNA and Nucleic Acid Chemistry Open access

  28

  citations

14 results