SAKTI LAB

Molecular Simulation Laboratory

Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations


Journal article


Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai
Journal of Chemical Theory and Computation, vol. 14(1), 2018 9, pp. 351-356

Cite

Cite

APA   Click to copy
Sakti, A. W., Nishimura, Y., & Nakai, H. (2018). Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations. Journal of Chemical Theory and Computation, 14(1), 351–356.


Chicago/Turabian   Click to copy
Sakti, Aditya Wibawa, Yoshifumi Nishimura, and Hiromi Nakai. “Rigorous PKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations.” Journal of Chemical Theory and Computation 14, no. 1 (December 9, 2018): 351–356.


MLA   Click to copy
Sakti, Aditya Wibawa, et al. “Rigorous PKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations.” Journal of Chemical Theory and Computation, vol. 14, no. 1, Dec. 2018, pp. 351–56.


BibTeX   Click to copy

@article{aditya2018a,
  title = {Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations},
  year = {2018},
  month = dec,
  day = {9},
  issue = {1},
  journal = {Journal of Chemical Theory and Computation},
  pages = {351-356},
  volume = {14},
  author = {Sakti, Aditya Wibawa and Nishimura, Yoshifumi and Nakai, Hiromi},
  month_numeric = {12}
}


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