Author pages are created from data sourced from our academic publisher partnerships and public sources.
Share This Author
Transition path sampling: throwing ropes over rough mountain passes, in the dark.
This article reviews the concepts and methods of transition path sampling. These methods allow computational studies of rare events without requiring prior knowledge of mechanisms, reaction…
Accurate determination of crystal structures based on averaged local bond order parameters.
This work proposes a modification of this method in which the complex bond order vectors are averaged over the first neighbor shell of a given particle and the particle itself, which considerably improves the accuracy with which different crystal structures can be distinguished.
Transition Path Sampling
Often, the dynamics of complex condensed materials is characterized by the presence of a wide range of different time scales, complicating the study of such processes with computer simulations.…
Reaction coordinates of biomolecular isomerization.
- P. Bolhuis, C. Dellago, D. Chandler
- ChemistryProceedings of the National Academy of Sciences…
- 23 May 2000
Transition path sampling has been applied to the molecular dynamics of the alanine dipeptide in vacuum and in aqueous solution, and solvent variables are shown to play a significant role, and this role appears to be more specific than can be captured by friction models.
Transition path sampling and the calculation of rate constants
We have developed a method to study transition pathways for rare events in complex systems. The method can be used to determine rate constants for transitions between stable states by turning the…
Direct Measurement of Photon Recoil from a Levitated Nanoparticle.
- V. Jain, J. Gieseler, Clemens Moritz, C. Dellago, R. Quidant, L. Novotný
- PhysicsPhysical review letters
- 10 March 2016
By means of a phase-sensitive feedback scheme, an optically levitated nanoparticle in ultrahigh vacuum is used to cool the harmonic motion of the nanoparticle from ambient to microkelvin temperatures and measure its reheating rate under the influence of the radiation field.
Ab initio thermodynamics of liquid and solid water
- Bingqing Cheng, Edgar A. Engel, J. Behler, C. Dellago, M. Ceriotti
- PhysicsProceedings of the National Academy of Sciences
- 21 November 2018
It is shown that nuclear-quantum effects contribute a crucial 0.2 meV/H2O to the stability of ice Ih, making it more stable than ice Ic, and the ab initio description leads to structural properties in excellent agreement with experiments and reliable estimates of the melting points of light and heavy water.
On the calculation of reaction rate constants in the transition path ensemble
We present improved formulas for the calculation of transition rate constants in the transition path ensemble. In this method transition paths between stable states are generated by sampling the…
Proton transport through water-filled carbon nanotubes.
Proton transfer along 1D chains of water molecules inside carbon nanotubes is studied by simulations and an empirical valence bond model yield similar structures and time scales.
Kinetic pathways of ion pair dissociation in water
We have successfully applied the transition path sampling method to the deterministic dynamics of a many-body system with long-ranged interactions. The process we investigate, dissociation of a model…