Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics.
By Marcella Iannuzzi, Alessandro Laio, Michele Parrinello. Physical Review Letters, 2003
642 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/301d08c8ab88b515c3855eee97e2bc42fb723a93
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In Atomic and Molecular Physics, and Optics
In Electrical and Electronic Engineering
In Materials Chemistry
Citations in the corpus
- Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration (2013, background): “) It is also worth mentioning in this review that TAMD borrows heavily from an early version of metadynamics [57], which was formulated”
- Equation-free: The computer-aided analysis of complex multiscale systems (2004, neutral): “…forms the basis of approaches, such as parallel replica MD (Voter, 1998), SWARM-MD (Huber and van Gunsteren, 1998), coarse extended Lagrangian dynamics (Iannuzzi et al., 2003; Laio and Parrinello, 2002), and simple averaging over multiple trajectories (Yeh and Hummer, 2002; Snow et al., 2002).”
- Principles of Multiscale Modeling (2012, methodology): “The importance of concurrent coupling was emphasized in the work of Car and Parrinello [16], as well as the earlier work of Warshel and Levitt [48] on QMMM methods (see also [47]).”