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A unified framework for quantum chemistry beyond the Born-Oppenheimer approximation

  • Manby, Frederick R (Principal Investigator)

Project Details

StatusFinished
Effective start/end date1/05/18 → 30/04/22

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  • 3 Article (Academic Journal)

  • Coupling electrons and vibrations in molecular quantum chemistry

    Dresselhaus, T., Bungey, C. B. A., Knowles, P. J. & Manby, F. R., 4 Dec 2020, (E-pub ahead of print) In: Journal of Chemical Physics. 153, 14 p., 214114.

    Research output: Contribution to journal › Article (Academic Journal) › peer-review

    Open Access
    File
    6 Citations (Scopus)
    180 Downloads (Pure)

  • Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing

    Sibaev, M., Polyak, I., Manby, F. R. & Knowles, P. J., 28 Sept 2020, In: Journal of Chemical Physics. 153, 12, 15 p., 124102.

    Research output: Contribution to journal › Article (Academic Journal) › peer-review

    Open Access
    File
    14 Citations (Scopus)
    766 Downloads (Pure)

  • Polaritonic coupled-cluster theory

    Mordovina, U., Bungey, C., Appel, H., Knowles, P. J., Rubio, A. & Manby, F. R., 2 Jun 2020, In: Physical Review Research. 2, 2, p. 023262 8 p.

    Research output: Contribution to journal › Article (Academic Journal) › peer-review

    98 Citations (Scopus)