Literature DB >> 18288660

A major advance in crystal structure prediction.

Marcus A Neumann1, Frank J J Leusen, John Kendrick.   

Abstract

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Year:  2008        PMID： 18288660     DOI： 10.1002/anie.200704247

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


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  25 in total

1.  Prediction of the mechanical behaviour of crystalline solids.

Authors:  Mohammad Hossain Shariare; Frank J J Leusen; Marcel de Matas; Peter York; Jamshed Anwar
Journal:  Pharm Res       Date:  2011-08-16       Impact factor: 4.200

2.  Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine.

Authors:  Albert M Lund; Gabriel I Pagola; Anita M Orendt; Marta B Ferraro; Julio C Facelli
Journal:  Chem Phys Lett       Date:  2015-04-17       Impact factor: 2.328

3.  Polymorphism in phenobarbital: discovery of a new polymorph and crystal structure of elusive form V.

Authors:  Saikat Roy; N Rajesh Goud; Adam J Matzger
Journal:  Chem Commun (Camb)       Date:  2016-03-21       Impact factor: 6.222

4.  Unmasking a third polymorph of a benchmark crystal-structure-prediction compound.

Authors:  Saikat Roy; Adam J Matzger
Journal:  Angew Chem Int Ed Engl       Date:  2009       Impact factor: 15.336

5.  Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field.

Authors:  Seonah Kim; Anita M Orendt; Marta B Ferraro; Julio C Facelli
Journal:  J Comput Chem       Date:  2009-10       Impact factor: 3.376

6.  Modeling the α- and β-resorcinol phase boundary via combination of density functional theory and density functional tight-binding.

Authors:  Cameron Cook; Jessica L McKinley; Gregory J O Beran
Journal:  J Chem Phys       Date:  2021-04-07       Impact factor: 3.488

7.  Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.

Authors:  David A Bardwell; Claire S Adjiman; Yelena A Arnautova; Ekaterina Bartashevich; Stephan X M Boerrigter; Doris E Braun; Aurora J Cruz-Cabeza; Graeme M Day; Raffaele G Della Valle; Gautam R Desiraju; Bouke P van Eijck; Julio C Facelli; Marta B Ferraro; Damian Grillo; Matthew Habgood; Detlef W M Hofmann; Fridolin Hofmann; K V Jovan Jose; Panagiotis G Karamertzanis; Andrei V Kazantsev; John Kendrick; Liudmila N Kuleshova; Frank J J Leusen; Andrey V Maleev; Alston J Misquitta; Sharmarke Mohamed; Richard J Needs; Marcus A Neumann; Denis Nikylov; Anita M Orendt; Rumpa Pal; Constantinos C Pantelides; Chris J Pickard; Louise S Price; Sarah L Price; Harold A Scheraga; Jacco van de Streek; Tejender S Thakur; Siddharth Tiwari; Elisabetta Venuti; Ilia K Zhitkov
Journal:  Acta Crystallogr B       Date:  2011-11-17

8.  Disappearing polymorphs revisited.

Authors:  Dejan-Krešimir Bučar; Robert W Lancaster; Joel Bernstein
Journal:  Angew Chem Int Ed Engl       Date:  2015-06-08       Impact factor: 15.336

9.  Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening.

Authors:  M A Neumann; J van de Streek; F P A Fabbiani; P Hidber; O Grassmann
Journal:  Nat Commun       Date:  2015-07-22       Impact factor: 14.919

10.  An assembly funnel makes biomolecular complex assembly efficient.

Authors:  John Zenk; Rebecca Schulman
Journal:  PLoS One       Date:  2014-10-31       Impact factor: 3.240
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