Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations

Journal article

Sergi Ruiz-Barragan, Keiji Morokuma, Lluís Blancafort
Journal of Chemical Theory and Computation, vol. 11, 2015, pp. 1585-1594

DOI: 10.1021/acs.jctc.5b00004

Cite

APA Click to copy
Ruiz-Barragan, S., Morokuma, K., & Blancafort, L. (2015). Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations. Journal of Chemical Theory and Computation, 11, 1585–1594. https://doi.org/10.1021/acs.jctc.5b00004

Chicago/Turabian Click to copy
Ruiz-Barragan, Sergi, Keiji Morokuma, and Lluís Blancafort. “Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations.” Journal of Chemical Theory and Computation 11 (2015): 1585–1594.

MLA Click to copy
Ruiz-Barragan, Sergi, et al. “Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations.” Journal of Chemical Theory and Computation, vol. 11, 2015, pp. 1585–94, doi:10.1021/acs.jctc.5b00004.

BibTeX Click to copy

@article{ruiz-barragan2015a,
  title = {Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations},
  year = {2015},
  journal = {Journal of Chemical Theory and Computation},
  pages = {1585-1594},
  volume = {11},
  doi = {10.1021/acs.jctc.5b00004},
  author = {Ruiz-Barragan, Sergi and Morokuma, Keiji and Blancafort, Lluís}
}