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Projects

Research Output

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

Scott, T. R., Hermes, M. R., Sand, A. M., Oakley, M. S., Truhlar, D. G. & Gagliardi, L., Jul 7 2020, In : Journal of Chemical Physics. 153, 1, 014106.

Research output: Contribution to journalArticle

Open Access
  • Anharmonic kinetics of the cyclopentane reaction with hydroxyl radical

    Wu, J., Gao, L. G., Ren, W. & Truhlar, D. G., Mar 7 2020, In : Chemical Science. 11, 9, p. 2511-2523 13 p.

    Research output: Contribution to journalArticle

    Open Access
  • 2 Scopus citations
  • Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni

    Chen, L., Ye, J., Yang, Y., Yin, P., Feng, H., Chen, C., Zhang, X., Wei, M. & Truhlar, D. G., Jul 2 2020, In : ACS Catalysis. 10, 13, p. 7240-7249 10 p.

    Research output: Contribution to journalArticle

  • Conservation of Angular Momentum in Direct Nonadiabatic Dynamics

    Shu, Y., Zhang, L., Varga, Z., Parker, K. A., Kanchanakungwankul, S., Sun, S. & Truhlar, D. G., Feb 6 2020, In : Journal of Physical Chemistry Letters. 11, 3, p. 1135-1140 6 p.

    Research output: Contribution to journalArticle