(Q27061962)

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Method for the computational comparison of crystal structures

scientific article (publication date: 19 January 2005)

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Method for the computational comparison of crystal structures (English)

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1

Radboud University Nijmegen

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Lutgarde Buydens

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5

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Ron Wehrens

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2

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René de Gelder

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4

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R. de Gelder

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P. Verwer

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3

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19 January 2005

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number of pages

8

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full work available at URL

https://web.archive.org/web/20050410111504/http://www.cac.science.ru.nl/research/publications/PDFs/willighagen2005.pdf

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published in

Acta Crystallographica Section B: Structural Science

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volume

61

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page(s)

29-36

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issue

1

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cites work

Lattices and reduced cells as points in 6-space and selection of Bravais lattice type by projections

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1

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Bravais lattice invariants

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A perturbation stable cell comparison technique

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Structure cristallines et moléculaires de trois formes polymorphes de l'oestrone

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A generalized expression for the similarity of spectra: application to powder diffraction pattern classification

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Supramolecular Synthons in Crystal Engineering—A New Organic Synthesis

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Method of crystal-structure similarity searching

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Volumetric measure of isostructurality

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Chemical Information in 3D Space

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R: A Language for Data Analysis and Graphics

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Deriving the 3D structure of organic molecules from their infrared spectra

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Crystal Engineering: from Structure to Function

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13

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Crystal chemistry of orthosilicates and their analogs: the classification by topological types of suprapolyhedral structural units

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Clathrate-Type Complexation of Cephalosporins withβ-Naphthol

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A test of crystal structure prediction of small organic molecules

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18

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DREIDING: a generic force field for molecular simulations

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19

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Crystal structure prediction of small organic molecules: a second blind test

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21

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From Molecules to Crystal Engineering: Supramolecular Isomerism and Polymorphism in Network Solids

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22

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THE NATURE OF THE INTERMOLECULAR FORCES OPERATIVE IN BIOLOGICAL PROCESSES

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23

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Molecular Self-Assemblies. 5. Analysis of the Vector Properties of Hydrogen Bonding in Crystal Engineering

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24

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Fast clustering of equivalent structures in crystal structure prediction

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25

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Identifiers

DOI

10.1107/S0108768104028344

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PubMed ID

15659855

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ResearchGate publication ID

8071318

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(Q27061962)

Method for the computational comparison of crystal structures

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