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Further Assessments of Crystal Structure Prediction

1 The Likelihood of Finding the Observed Structure at the Global Minimum [Pg.53]

The improvement in results with more accurate electrostatic models can also be seen by studying the blind test results in more detail. For example, the observed crystal structure of molecule VIII contains molecular tapes based on / (8) hydrogen bond dimers [Pg.55]

2 The Influence of Hydrogen Bonding on Crystal Structure Predictability [Pg.56]

See other pages where Further Assessments of Crystal Structure Prediction is mentioned: [Pg.52]   


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Crystal prediction

Crystal structure prediction

Crystal structures, predicted

Crystallization predictions

Predicting structures

Prediction of structure

Structure prediction assessment

Structured-prediction

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