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
View AllA molecular dynamics method for simulations in the canonical ensemble
A molecular dynamics simulation method which can generate configurations belonging to the canonical (T, V, N) ensemble or the constant temperature constant pressure (T, P, N) en...
Present and Future of Surface-Enhanced Raman Scattering
The discovery of the enhancement of Raman scattering by molecules adsorbed on nanostructured metal surfaces is a landmark in the history of spectroscopic and analytical techniqu...
From Frequency to Meaning: Vector Space Models of Semantics
Computers understand very little of the meaning of human language. This profoundly limits our ability to give instructions to computers, the ability of computers to explain thei...
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...
Affiliated Researchers
Institution Info
- Type
- government
- Country
- CA
- Publications
- 8
- Citations
- 57,322
External Links
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- ROR
- https://ror.org/04mte1k06