A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

• HOMAc: A Parameterization of the Harmonic Oscillator Model of Aromaticity (HOMA) That Includes Antiaromaticity

  2025 The Journal of Organic Chemistry article Chemistry Synthesis and Properties of Aromatic Compounds Open access

  27

  citations
• Achieving one-step molecular photogearing in a minimal light-driven molecular motor

  2025 Chemical Science article Chemistry Supramolecular Chemistry and Complexes Open access

  4

  citations
• Photochemical formation of the elusive Dewar isomers of aromatic systems: why are substituted azaborines different?

  2024 Physical Chemistry Chemical Physics article Chemistry Chemical Reactions and Mechanisms Open access

  17

  citations
• A quantum computing view on unitary coupled cluster theory

  2022 Chemical Society Reviews review Computer Science Quantum Computing Algorithms and Architecture Open access cited by 2 patents

  218

  citations
• Formation of phenylacetylene and benzocyclobutadiene in the ortho -benzyne + acetylene reaction

  2022 Physical Chemistry Chemical Physics article Chemistry Cyclization and Aryne Chemistry Open access

  11

  citations
• Understanding the Stabilization and Tunability of Divalent Europium 2.2.2B Cryptates

  2021 Inorganic Chemistry article Materials Science Lanthanide and Transition Metal Complexes

  35

  citations
• Computational approaches to dissociative chemisorption on metals: towards chemical accuracy

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  96

  citations
• Compression of curium pyrrolidine-dithiocarbamate enhances covalency

  2020 Nature article Chemistry Radioactive element chemistry and processing Open access

  71

  citations
• Magneto-optical study of the zero-field splitting in a mononuclear tetrahedrally coordinated Co(II) compound with a mixed ligand surrounding

  2020 Polyhedron article Materials Science Magnetism in coordination complexes Open access

  4

  citations

9 results