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Control and Prediction of Solid-State of Pharmaceuticals

Experimental and Computational Approaches

By: Rajni Miglani Bhardwaj

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Control and Prediction of Solid-State of Pharmaceuticals

Experimental and Computational Approaches

By: Rajni Miglani Bhardwaj

This thesis investigates a range of experimental and computational approaches for the discovery of solid forms. Furthermore, we gain, as readers, a better understanding of the key factors underpinning solid-structure and diversity. A major part of this thesis highlights experimental work carried out on two structurally very similar compounds. Another important section involves looking at the influence of small changes in structure and substituents on solid-structure and diversity using computational tools including crystal structure prediction, PIXEL calculations, Xpac, Mercury and statistical modeling tools. In addition, the author presents a fast validated method for solid-state form screening using Raman microscopy on multi-well plates to explore the experimental crystallization space. This thesis illustrates an inexpensive, practical and accurate way to predict the crystallizability of organic compounds based on molecular structure alone, and additionally highlights the molecular factors that inhibit or promote crystallization.

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Page Count

267

Publisher

Springer

Published Date

ISBN 10

3319275550

ISBN 13

9783319275550

Control and Prediction of Solid-State of Pharmaceuticals

Experimental and Computational Approaches

By: Rajni Miglani Bhardwaj

Write a review Read reviews Take a Quiz Solve Book Puzzle

Control and Prediction of Solid-State of Pharmaceuticals

Experimental and Computational Approaches

By: Rajni Miglani Bhardwaj

This thesis investigates a range of experimental and computational approaches for the discovery of solid forms. Furthermore, we gain, as readers, a better understanding of the key factors underpinning solid-structure and diversity. A major part of this thesis highlights experimental work carried out on two structurally very similar compounds. Another important section involves looking at the influence of small changes in structure and substituents on solid-structure and diversity using computational tools including crystal structure prediction, PIXEL calculations, Xpac, Mercury and statistical modeling tools. In addition, the author presents a fast validated method for solid-state form screening using Raman microscopy on multi-well plates to explore the experimental crystallization space. This thesis illustrates an inexpensive, practical and accurate way to predict the crystallizability of organic compounds based on molecular structure alone, and additionally highlights the molecular factors that inhibit or promote crystallization.

Average ratings

N/A

5

0%

4

0%

3

0%

2

0%

1

0%

Solve jigsaw puzzle

Age

Page Count

267

Publisher

Springer

Published Date

ISBN 10

3319275550

ISBN 13

9783319275550