Coupled-cluster theory in quantum chemistry

• Classifying fermionic states via many-body correlation measures

  2025 Quantum article Physics and Astronomy Quantum many-body systems Open access

  2

  citations
• Two Coupled Low-Barrier Large Amplitude Motions in 3,5-Dimethylanisole Studied by Microwave Spectroscopy

  2025 Molecules article Chemistry Molecular Spectroscopy and Structure Open access

  3

  citations
• Low Barrier Methyl Internal Rotations and 14N Quadrupole Coupling in the Microwave Spectrum of 2,4-Dimethylthiazole

  2023 The Journal of Physical Chemistry A article Chemistry Molecular Spectroscopy and Structure Open access

  14

  citations
• Performance comparison of optimization methods on variational quantum algorithms

  2023 Physical Review A article Computer Science Quantum Computing Algorithms and Architecture Open access

  103

  citations
• Canonical Unified Statistical Rate Constants Using a High-Level Composite Coupled Cluster Energy Scheme for the CH4 + CH Reaction

  2023 Journal of the Brazilian Chemical Society article Physics and Astronomy Advanced Chemical Physics Studies Open access

  0

  citations
• Reconciling spectroscopy with dynamics in global potential energy surfaces: The case of the astrophysically relevant SiC2

  2022 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  11

  citations
• Threshold Photoelectron Spectroscopy of Quinoxaline, Quinazoline, and Cinnoline

  2022 The Journal of Physical Chemistry A article Physics and Astronomy Atomic and Molecular Physics Open access

  6

  citations
• Potential Application of Machine-Learning-Based Quantum Chemical Methods in Environmental Chemistry

  2022 Environmental Science & Technology article Materials Science Machine Learning in Materials Science Open access

  61

  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
• Conformational sampling and large amplitude motion of methyl valerate

  2021 Physical Chemistry Chemical Physics article Chemistry Molecular Spectroscopy and Structure Open access

  8

  citations
• Sparse Grids Approximation of Goldstone Diagrams in Electronic Structure Calculations

  2021 Lecture notes in computational science and engineering book-chapter Mathematics Mathematical Approximation and Integration

  1

  citations
• The DIRAC code for relativistic molecular calculations

  2020 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  368

  citations
• The DIRAC code for relativistic molecular calculations

  2020 LillOA (Université de Lille (University Of Lille)) article Physics and Astronomy Advanced Chemical Physics Studies Open access

  83

  citations

14 results