DOI: 10.1021/jp906971h. Revisiting the Blind Tests in Crystal Structure Prediction: Accurate Energy Ranking of Molecular Crystals

Revisiting the Blind Tests in Crystal Structure Prediction: Accurate Energy Ranking of Molecular Crystals

10.1021/jp906971h

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry B (316)

Bibliography

Asmadi, A., Neumann, M. A., Kendrick, J., Girard, P., Perrin, M.-A., & Leusen, F. J. J. (2009). Revisiting the Blind Tests in Crystal Structure Prediction: Accurate Energy Ranking of Molecular Crystals. The Journal of Physical Chemistry B, 113(51), 16303â16313.

Authors 6

Aldi Asmadi (first)
Marcus A. Neumann (additional)
John Kendrick (additional)
Pascale Girard (additional)
Marc-Antoine Perrin (additional)
Frank J. J. Leusen (additional)

References 33 Referenced 76

10.1107/S0108768100004584 / Acta Crystallogr., Sect. B by Lommerse J. P. M. (2000)
10.1107/S0108768102005669 / Acta Crystallogr., Sect. B by Motherwell W. D. S. (2002)
10.1107/S0108768105016563 / Acta Crystallogr., Sect. B by Day G. M. (2005)
10.1107/S0108768109004066 / Acta Crystallogr., Sect. B by Day G. M. (2009)
10.1002/9780470125892.ch7 / Rev. Comput. Chem. by Verwer P. (1998)
10.1039/b719351c / Phys. Chem. Chem. Phys. by Price S. L. (2008)
10.1021/jp050121r / J. Phys. Chem. B by Neumann M. A. (2005)
10.1103/PhysRevB.47.558 / Phys. Rev. B by Kresse G. (1993)
10.1103/PhysRevB.49.14251 / Phys. Rev. B by Kresse G. (1994)
10.1016/0927-0256(96)00008-0 / Comput. Mater. Sci. by Kresse G. (1996)
10.1103/PhysRevB.54.11169 / Phys. Rev. B by Kresse G. (1996)
10.1002/anie.200704247 / Angew. Chem., Int. Ed. by Neumann M. A. (2008)
GRACE (the Generation, Ranking, and Characterization Engine) software package is a product of Avant-garde Materials Simulation SARL, 30 bis, rue du vieil Abreuvoir, F-78100 St-Germain-en-Laye, France,info@avmatsim.eu.
10.1107/S002188980600731X / J. Appl. Crystallogr. by Macrae C. F. (2006)
10.1107/S0108768102003324 / Acta Crystallogr., Sect. B by Bruno I. J. (2002)
Materials Studio 4.0 software package is a product of Accelrys, Inc, 10188 Telesis Court, Suite 100, San Diego, CA 92121 (http://accelrys.com).
10.1021/ar00089a001 / Acc. Chem. Res. by Allen F. H. (1983)
10.1107/S0108768102003890 / Acta Crystallogr., Sect. B by Allen F. H. (2002)
{'key': 'ref19/cit19', 'volume-title': 'Polymorphism in Molecular Crystals', 'author': 'Bernstein J.', 'year': '2002'} / Polymorphism in Molecular Crystals by Bernstein J. (2002)
10.1039/b107315j / Phys. Chem. Chem. Phys. by Mooij W. T. M. (2001)
10.1021/j100389a010 / J. Phys. Chem. by Mayo S. L. (1990)
10.1021/cg0498148 / Cryst. Growth Des. by Day G. M. (2004)
Price, S. L.; Willock, D. J.; Leslie, M.; Day, G. M.DMAREL, version 3.1, University College London, London, United Kingdom, 2001.
10.1002/jcc.540160511 / J. Comput. Chem. by Willock D. J. (1995)
10.1021/ja0687466 / J. Am. Chem. Soc. by Hulme A. T. (2007)
10.1002/anie.200250660 / Angew. Chem., Int. Ed. by Jetti R. K. R. (2003)
10.1002/jcc.540141002 / J. Comput. Chem. by Karfunkel H. R. (1993)
10.1107/S0108768193013552 / Acta Crystallogr., Sect. B by Dzyabchenko A. V. (1994)
10.1107/S0021889804027074 / J. Appl. Crystallogr. by Chisholm J. A. (2005)
10.1107/S0108768104028344 / Acta Crystallogr., Sect. B by Willighagen E. L. (2005)
10.1002/(SICI)1096-987X(199803)19:4<459::AID-JCC6>3.0.CO;2-R / J. Comput. Chem. by Mooij W. T. M. (1998)
10.1107/S010876810502611X / Acta Crystallogr., Sect. B by van Eijck B. P. (2005)
{'key': 'ref33/cit33', 'volume-title': 'Structure of hydantoin from a twinned crystal', 'author': 'Yu F.', 'year': '2002'} / Structure of hydantoin from a twinned crystal by Yu F. (2002)

Dates

Type	When
Created	15 years, 8 months ago (Dec. 1, 2009, 11:40 a.m.)
Deposited	1 year, 5 months ago (March 17, 2024, 6:56 p.m.)
Indexed	1 month ago (July 28, 2025, 6:05 p.m.)
Issued	15 years, 8 months ago (Dec. 1, 2009)
Published	15 years, 8 months ago (Dec. 1, 2009)
Published Online	15 years, 8 months ago (Dec. 1, 2009)
Published Print	15 years, 8 months ago (Dec. 24, 2009)

Funders 0

None

BibTeX

@article{Asmadi_2009, title={Revisiting the Blind Tests in Crystal Structure Prediction: Accurate Energy Ranking of Molecular Crystals}, volume={113}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp906971h}, DOI={10.1021/jp906971h}, number={51}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Asmadi, Aldi and Neumann, Marcus A. and Kendrick, John and Girard, Pascale and Perrin, Marc-Antoine and Leusen, Frank J. J.}, year={2009}, month=dec, pages={16303–16313} }

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      "DOI": "10.1107/S0108768105016563",
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      "DOI": "10.1107/S0108768109004066",
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      "author": "Verwer P.",
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      "first-page": "1996",
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    {
      "key": "ref18/cit18",
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      "author": "Mooij W. T. M.",
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      "key": "ref22/cit22",
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      "key": "ref25/cit25",
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      "key": "ref29/cit29",
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      "DOI": "10.1107/S0021889804027074",
      "volume": "38",
      "author": "Chisholm J. A.",
      "year": "2005",
      "journal-title": "J. Appl. Crystallogr."
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      "DOI": "10.1107/S0108768104028344",
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      "author": "Willighagen E. L.",
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      "author": "van Eijck B. P.",
      "year": "2005",
      "journal-title": "Acta Crystallogr., Sect. B"
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      "volume-title": "Structure of hydantoin from a twinned crystal",
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      "year": "2002"
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