Estimating reciprocal partition functions to enable design space sampling

Keyphrases

• Challenging Problems 33%
• Chemical Design 33%
• Design Space 100%
• Fast Rates 33%
• Fast Reactions 33%
• Increasing Complexity 33%
• Lennard-Jones Potential 33%
• Molecular Configuration 33%
• Molecular Interactions 33%
• Monte Carlo Method 33%
• Multiple Trajectories 33%
• Pair Potential 33%
• Partition Function 100%
• Potential Well 33%
• Rate Calculations 33%
• Reaction Rate 66%
• Reactive Trajectory 33%
• Sampling Design 33%
• Space Sampling 100%
• Tetrahedral Clusters 33%
• Toy Model 33%
• Transition Path Sampling 33%
• Unbiased Estimate 33%

Mathematics

• Constrains 50%
• Integral 50%
• Monte Carlo 50%
• Optimal Design 50%
• Pair Potential 50%
• Partition Coefficient 100%
• Partition Function 100%
• Path Sampling 50%
• Sample Design 50%

Engineering

• Constrains 50%
• Design Sample 50%
• Design Space 100%
• Illustrates 50%
• Optimal Design 50%
• Pair Potential 50%
• Partition Function 100%