A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations

By Alessandro Laio, Joost VandeVondele, U. Rothlisberger. 2002

524 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Biophysics

View Paper: https://www.semanticscholar.org/paper/32817922ed37ab7b2b0aac6a546d5b697b7d4406

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. James R. Kermode
2. Hans Senn
3. Gábor Csányi
4. Noam Bernstein
5. Walter Thiel
6. Alexander V. Shapeev
7. J. Behler
8. ST John

In Biophysics

1. Walter Thiel
2. Hans Senn

Citations in the corpus

• Hybrid atomistic simulation methods for materials systems (2009, background): “Specialized passivation atoms optimized for a particular system have been shown to be very effective in organic chemistry applications [26].”
• QM/MM Methods for Biological Systems (2006, methodology): “Röthlisberger and coworkers [132] have used a one-electron ECP, empirically optimized to reproduce the C–C distance in ethane.”