Open Access

Chemical Science

, volume 8 , issue 7 , pages 4926-4940

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

A. G. Shtukenberg ¹

Q. Zhu ^{2, 3}

Damien J Carter ⁴

Leslie Vogt-Maranto ⁵

Johannes Hoja ^{6, 7}

Elia Schneider ⁵

Hongxing Song ⁵

B. Pokroy ⁸

Iryna Polishchuk ⁸

Alexandre Tkatchenko ^{6, 7}

A. R. Oganov ^{3, 9}

Andrew L. Rohl ⁴

Mark E. Tuckerman ^{5, 10, 11}

Bart Kahr ^{1, 12}

Hide authors affiliations Show authors affiliations: 12 affiliations

Department of Chemistry, Molecular Design Institute, New York University, New York City, NY, USA |

Department of Physics and Astronomy, High Pressure Science and Engineering Center, University of Nevada Las Vegas, Nevada 89154, USA |

Department of Geosciences, Stony Brook University, Stony Brook, NY, USA |

⁴

Curtin Institute for Computation and Department of Chemistry, Curtin University, P.O. Box U1987, Perth, Western Australia, Australia |

⁵

Department of Chemistry, New York University, New York City, NY, USA |

⁶

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4–6, Berlin, Germany |

⁷

Physics and Materials Science Research Unit, University of Luxembourg, 1511 Luxembourg, Luxembourg |

⁸

Department of Materials Science and Engineering, Russell Berrie Nanotechnology Institute, Technion Israel Institute of Technology, Haifa 32000, Israel |

⁹

Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel St., Moscow 143026, Russia |

¹⁰

Courant Institute of Mathematical Sciences, New York University, New York City, NY, USA |

¹¹

New York University-East China Normal University Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200062, China

East China Normal University

New York University Shanghai

¹²

Department of Advanced Science and Engineering (TWIns), Waseda University, Wakamatsucho, 3-2, Shinjuku, 162-0056 Tokyo, Japan |

Publication type: Journal Article

Publication date: 2017-05-15

Royal Society of Chemistry (RSC)

Chemical Science

scimago Q1

wos Q1

SJR: 2.138

CiteScore: 12.6

Impact factor: 7.4

ISSN: 20416520, 20416539

DOI: 10.1039/C7SC00168A

Copy DOI

PubMed ID: 28959416

General Chemistry

Abstract

Crystal structures of four new coumarin polymorphs were solved by crystal structure prediction method and their lattice and free energies were calculated by advanced techniques.

Found

4 citations

Oganov Artem

🥼 🤝

DSc in Chemistry, professor, professor of the Russian Academy of Sciences

405 publications, 32 067 citations, 96 reviews

h-index: 86

Skolkovo Institute of Science and Technology

1 citation

Drozd Ksenia

PhD in Chemistry

36 publications, 696 citations

h-index: 16

G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences

Research interests

Medicinal Chemistry

Physical Chemistry

Solid state chemistry

1 citation

Voronin Alexander

🤝

PhD in Chemistry

54 publications, 1 237 citations, 18 reviews

h-index: 23

G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences

Research interests

Computational chemistry

Crystal Chemistry

Development of drug candidates and leaders

Non-valent interactions

Physical Chemistry

Supramolecular chemistry

Thermodynamics

1 citation

Surov Artem

68 publications, 1 518 citations, 3 reviews

h-index: 26

G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences

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GOST Copy

Shtukenberg A. G. et al. Powder diffraction and crystal structure prediction identify four new coumarin polymorphs // Chemical Science. 2017. Vol. 8. No. 7. pp. 4926-4940.

GOST all authors (up to 50) Copy

Shtukenberg A. G., Zhu Q., Carter D. J., Vogt-Maranto L., Hoja J., Schneider E., Song H., Pokroy B., Polishchuk I., Tkatchenko A., Oganov A. R., Rohl A. L., Tuckerman M. E., Kahr B. Powder diffraction and crystal structure prediction identify four new coumarin polymorphs // Chemical Science. 2017. Vol. 8. No. 7. pp. 4926-4940.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1039/C7SC00168A

UR - https://doi.org/10.1039/C7SC00168A

TI - Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

T2 - Chemical Science

AU - Shtukenberg, A. G.

AU - Zhu, Q.

AU - Carter, Damien J

AU - Vogt-Maranto, Leslie

AU - Hoja, Johannes

AU - Schneider, Elia

AU - Song, Hongxing

AU - Pokroy, B.

AU - Polishchuk, Iryna

AU - Tkatchenko, Alexandre

AU - Oganov, A. R.

AU - Rohl, Andrew L.

AU - Tuckerman, Mark E.

AU - Kahr, Bart

PY - 2017

DA - 2017/05/15

PB - Royal Society of Chemistry (RSC)

SP - 4926-4940

IS - 7

VL - 8

PMID - 28959416

SN - 2041-6520

SN - 2041-6539

ER -

BibTex |

Cite this

BibTex (up to 50 authors) Copy

@article{2017_Shtukenberg,

author = {A. G. Shtukenberg and Q. Zhu and Damien J Carter and Leslie Vogt-Maranto and Johannes Hoja and Elia Schneider and Hongxing Song and B. Pokroy and Iryna Polishchuk and Alexandre Tkatchenko and A. R. Oganov and Andrew L. Rohl and Mark E. Tuckerman and Bart Kahr},

title = {Powder diffraction and crystal structure prediction identify four new coumarin polymorphs},

journal = {Chemical Science},

year = {2017},

volume = {8},

publisher = {Royal Society of Chemistry (RSC)},

month = {may},

url = {https://doi.org/10.1039/C7SC00168A},

number = {7},

pages = {4926--4940},

doi = {10.1039/C7SC00168A}

}

MLA

Cite this

MLA Copy

Shtukenberg, A. G., et al. “Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.” Chemical Science, vol. 8, no. 7, May. 2017, pp. 4926-4940. https://doi.org/10.1039/C7SC00168A.

Publisher

Royal Society of Chemistry (RSC)

Journal

Chemical Science

scimago Q1

wos Q1

SJR

2.138

CiteScore

12.6

Impact factor

7.4

ISSN

20416520 (Print)

20416539 (Electronic)

Labs

Materials Design Laboratory

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