UB Paderborn / Katalog / Suche / in CDI

Mercury 4.0: from visualization to analysis, design and prediction

Journal of applied crystallography, 2020-02, Vol.53 (1), p.226-235

2020

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Achiral molecules in non-centrosymmetric space groups

Chemical communications (Cambridge, England), (27), p.3457

Pidcock, Elna

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Hydrogen-bond directionality at the donor H atom—analysis of interaction energies and database statistics

CrystEngComm, 2009, Vol.11 (8), p.1563

2009

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Mercury CSD 2.0- new features for the visualization and investigation of crystal structures

Journal of applied crystallography, 2008-04, Vol.41 (2), p.466-470

2008

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Mercury: visualization and analysis of crystal structures

Journal of applied crystallography, 2006-06, Vol.39 (3), p.453-457

2006

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DASH: a program for crystal structure determination from powder diffraction data

Journal of applied crystallography, 2006-12, Vol.39 (6), p.910-915

2006

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Achiral molecules in non-centrosymmetric space groups

Chemical communications (Cambridge, England), 2005-07 (27), p.3457-3459

Pidcock, Elna

2005

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One in half a million: a solid form informatics study of a pharmaceutical crystal structure

CrystEngComm, 2012-01, Vol.14 (7), p.2391-2403

2012

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Using the Outer Coordination Sphere to Tune the Strength of Metal Extractants

Inorganic chemistry, 2011-05, Vol.50 (10), p.4515-4522

2011

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A study of the high-pressure polymorphs of L-serine using ab initio structures and PIXEL calculations

CrystEngComm, 2008, Vol.10 (9), p.1154

2008

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Harnessing the power of structural data for solid form assessment – in partnership with the Crystal Form Consortium

Acta crystallographica. Section A, Foundations and advances, 2023-07, Vol.79 (a1), p.a148-a148

2023

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The effect of pressure on the crystal structure of bianthrone

Acta crystallographica. Section B, Structural science, 2011-06, Vol.67 (3), p.226-237

2011

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Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93 GPa

Acta crystallographica. Section B, Structural science, 2006-12, Vol.62 (6), p.1099-1111

2006

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Peroxo-, Oxo-, and Hydroxo-Bridged Dicopper Complexes: Observation of Exogenous Hydrocarbon Substrate Oxidation

Journal of the American Chemical Society, 1998-12, Vol.120 (49), p.12960-12961

1998

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Aromatic Interactions in the Cambridge Structural Database: Comparison of Interaction Geometries and Investigation of Molecular Descriptors as an Indicator of Strong Interactions

Crystal growth & design, 2022-01, Vol.22 (1), p.788-802

2022

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Investigation of the Reactive Oxygen Intermediate in an Arene Hydroxylation Reaction Performed by Xylyl-Bridged Binuclear Copper Complexes

Journal of the American Chemical Society, 1998-08, Vol.120 (31), p.7841-7847

1998

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Fast energy minimization of the CCDC drug-subset structures by molecule-in-cluster computations allows independent structure validation and model completion

CrystEngComm, 2020-11, Vol.22 (43), p.742-7431

2020

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Knowledge-based hydrogen bond prediction and the synthesis of salts and cocrystals of the anti-malarial drug pyrimethamine with various drug and GRAS molecules

CrystEngComm, 2013-01, Vol.15 (15), p.2916-2928

2013

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Combining modified CCDC tools to predict multicomponent formation: co-crystals of nevirapine and benzoic derivatives

Acta crystallographica. Section A, Foundations and advances, 2021-08, Vol.77 (a2), p.C213-C213

2021

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Knowledge-based approaches to co-crystal design

CrystEngComm, 2014-01, Vol.16 (26), p.5839-5848

2014

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Optimization and comparison of statistical tools for the prediction of multicomponent forms of a molecule: the antiretroviral nevirapine as a case study

CrystEngComm, 2020-11, Vol.22 (43), p.746-7474

2020

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Understanding supramolecular interactions with hydrogen-bond propensities

Acta crystallographica. Section A, Foundations and advances, 2018-08, Vol.74 (a2), p.e341-e341

2018

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Analysis of the compression of molecular crystal structures using Hirshfeld surfaces

CrystEngComm, 2008

2008

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Quantifying Homo- and Heteromolecular Hydrogen Bonds as a Guide for Adduct Formation

Chemistry : a European journal, 2012-05, Vol.18 (22), p.6835-6846

2012

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The relevance of chirality in space group analysis: A database study of common hydrogen-bonding motifs and their symmetry preferences

CrystEngComm, 2008-01, Vol.10 (9), p.1258

2008

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Mercury 4.0: from visualization to analysis, design and prediction

Achiral molecules in non-centrosymmetric space groups

Hydrogen-bond directionality at the donor H atom—analysis of interaction energies and database statistics

Mercury CSD 2.0- new features for the visualization and investigation of crystal structures

Mercury: visualization and analysis of crystal structures

DASH: a program for crystal structure determination from powder diffraction data

Achiral molecules in non-centrosymmetric space groups

One in half a million: a solid form informatics study of a pharmaceutical crystal structure

Using the Outer Coordination Sphere to Tune the Strength of Metal Extractants

A study of the high-pressure polymorphs of L-serine using ab initio structures and PIXEL calculations

Harnessing the power of structural data for solid form assessment – in partnership with the Crystal Form Consortium

The effect of pressure on the crystal structure of bianthrone

Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93 GPa

Peroxo-, Oxo-, and Hydroxo-Bridged Dicopper Complexes: Observation of Exogenous Hydrocarbon Substrate Oxidation

Aromatic Interactions in the Cambridge Structural Database: Comparison of Interaction Geometries and Investigation of Molecular Descriptors as an Indicator of Strong Interactions

Investigation of the Reactive Oxygen Intermediate in an Arene Hydroxylation Reaction Performed by Xylyl-Bridged Binuclear Copper Complexes

Fast energy minimization of the CCDC drug-subset structures by molecule-in-cluster computations allows independent structure validation and model completion

Knowledge-based hydrogen bond prediction and the synthesis of salts and cocrystals of the anti-malarial drug pyrimethamine with various drug and GRAS molecules

Combining modified CCDC tools to predict multicomponent formation: co-crystals of nevirapine and benzoic derivatives

Knowledge-based approaches to co-crystal design

Optimization and comparison of statistical tools for the prediction of multicomponent forms of a molecule: the antiretroviral nevirapine as a case study

Understanding supramolecular interactions with hydrogen-bond propensities

Analysis of the compression of molecular crystal structures using Hirshfeld surfaces

Quantifying Homo- and Heteromolecular Hydrogen Bonds as a Guide for Adduct Formation

The relevance of chirality in space group analysis: A database study of common hydrogen-bonding motifs and their symmetry preferences

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