Comparison of simple potential functions for simulating liquid water
Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for t...
Publications
5 shownConstant pressure molecular dynamics for molecular systems
Abstract Technical aspects of the constant pressure molecular dynamics (MD) method proposed by Andersen and extended by Parrinello and Rahman to allow changes in the shape of th...
A study of solid and liquid carbon tetrafluoride using the constant pressure molecular dynamics technique
The constant pressure molecular dynamics technique originally proposed by Andersen to study fluids and subsequently generalized by Parrinello and Rahman to deal with crystals of...
Structural Transformations in Solid Nitrogen at High Pressure
The Andersen-Parrinello-Rahman constant-pressure molecular-dynamics technique has been generalized to study molecular crystals. The method, which appears to have wide applicabil...
From Molecules to Materials: Current Trends and Future Directions
The development, characterization, and exploitation of novel materials based on the assembly of molecular components is an exceptionally active and rapidly expanding field. For ...
Frequent Co-Authors
Researcher Info
- h-index
- 5
- Publications
- 5
- Citations
- 44,423
- Institution
- National Research Council Canada
External Links
Identifiers
- ORCID
- 0000-0002-0027-9262
Impact Metrics
h-index
5
h-index: Number of publications with at least h citations each.