forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.

See also Forthcoming articles in all IUCr journals.

Accepted 21 June 2016

Crystal structure prediction of rigid molecules

Methods and results are presented for the crystal structure prediction of rigid molecules using force fields.

Accepted 7 June 2016

Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tri­cyano-1,4-dithiino[c]-iso­thiazole

A putative crystal structure of tricyano-1,4-dithiino[c]-isothiazole with a layered packing motif is close in energy to the experimentally observed structure and is predicted to possess better electronic and optical properties.

Accepted 19 May 2016

Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules

Molecular organization in unsolvated crystals of ester derivatives of glycyrrhetinic acid reproduces well two preferred modes of self-assembly in solvates of glycyrrhetinic acid and carbenoxolone.

Accepted 13 May 2016

Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods

Route to high-accuracy crystal energy landscapes: From the sixth blind test challenge for crystal structure prediction we compile the POLY59 benchmark set and demonstrate the successful application of modern dispersion-corrected density functional approximations.

Accepted 13 May 2016

Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics

The crystal structures of benzene and naphthalene are successfully predicted for atmospheric and high-pressure conditions. Using enhanced molecular dynamics based sampling, we find that mixed structures, which typically cannot be discovered by standard crystal structure prediction methods, are prevalent in the solid forms of these compounds at high pressure.

Accepted 9 May 2016

An optimized intermolecular force field for hydrogen bonded organic molecular crystals using atomic multipole electrostatics


Accepted 7 May 2016

Growth, morphology, structure and character­ization of L-histidinium di­hydrogen arsenate orthoarsenic acid single crystal


Accepted 2 May 2016

Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine, and their ammonium salts. Roles of ammonium ions in the crystal structure formation

Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine, and their ammonium salts. Roles of ammonium ions in the crystal structure formation

Accepted 29 April 2016

Structure and topology of three-dimensional hydrocarbon polymers

A new family of three-dimensional hydrocarbon polymers with no known structural analogs which are more energetically favorable than benzene is proposed.

Accepted 22 April 2016

Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methods

A general and transferable force field for crystal structure predictions was developed.

Accepted 18 April 2016

Generation of crystal structures using known crystal structures as analogues

An investigation into using shape-similarity of molecules to generate putative crystal structures.

Accepted 14 April 2016

Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydro­chloride salts

The crystal energy landscapes of two model pharmaceutically active chloride salts were used to rationalize the different hydration behaviour of the salts on the basis of the packing of the ions and calculated solvent-accessible volumes in the low-energy structures. The crystal structure of 1-(methylamino)adamantane was characterized and correctly predicted under blind test conditions as the second ranked structure in lattice energy, but the failure to predict the Z′ = 3 structure for the corresponding hydrochloride salt of this relatively simple base illustrates the limits of blind crystal structure prediction.


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