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Energy Minimization of Crystal Structures Containing Flexible Molecules

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Energy Minimization of Crystal Structures Containing Flexible Molecules (English)

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Sarah L. Price

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Panagiotis G. Karamertzanis

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1

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publication date

July 2006

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published in

Journal of Chemical Theory and Computation

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volume

2

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issue

4

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page(s)

1184-1199

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cites work

Hydrogen-bond geometry in organic crystals

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COCI

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https://opencitations.net/index/coci/api/v1/citations/10.1021/AR00105A004

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5 March 2023

The computational prediction of pharmaceutical crystal structures and polymorphism

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Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations.

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DOI

10.1021/CT600111S

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(Q60488294)

Energy Minimization of Crystal Structures Containing Flexible Molecules

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