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First-principles modeling of screening in ferroelectric ultrathin capacitors

Javier Junquera Pablo Aguado-Puente. Massimiliano Stengel Nicola Spaldin. University of California, Santa Barbara. First-principles modeling of screening in ferroelectric ultrathin capacitors. Many thanks to the collaboration with.

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859 views • 40 slides

Dishing out the dirt on ReaxFF

Dishing out the dirt on ReaxFF. Force field subgroup meeting 29/9/2003. Contents. - ReaxFF: general principles and potential functions All-carbon compounds: Training set Sample simulation: Ethylene+O 2 reactive NVE . ReaxFF. Simulate bond formation in larger molecular systems.

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991 views • 33 slides

Solving NMR Structures II: Calculation and evaluation

Solving NMR Structures II: Calculation and evaluation. What NMR-based (solution) structures look like the NMR ensemble inclusion of hydrogen coordinates Methods for calculating structures distance geometry, restrained molecular dynamics, simulated annealing

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460 views • 22 slides

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