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Items: 1 to 20 of 27

1.

Conformational aspects of polymorphs and phases of 2-propyl-1H-benzimidazole.

Zuñiga FJ, Cruz-Cabeza AJ, Aretxabaleta XM, de la Pinta N, Breczewski T, Quesada-Moreno MM, Avilés-Moreno JR, López-González JJ, Claramunt RM, Elguero J.

IUCrJ. 2018 Sep 14;5(Pt 6):706-715. doi: 10.1107/S2052252518011685. eCollection 2018 Nov 1.

2.

Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion.

Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Bowskill D, Brandenburg JG, Braun DE, Burger V, Cole J, Cruz-Cabeza AJ, Day GM, Deringer VL, Guo R, Hare A, Helfferich J, Hoja J, Iuzzolino L, Jobbins S, Marom N, McKay D, Mitchell JBO, Mohamed S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Piaggi P, Price SL, Reutzel-Edens S, Rietveld I, Ruggiero M, Ryder MR, Sastre G, Schön JC, Taylor C, Tkatchenko A, Tsuzuki S, van den Ende J, Woodley SM, Woollam G, Zhu Q.

Faraday Discuss. 2018 Oct 26;211(0):325-381. doi: 10.1039/C8FD90031K. No abstract available.

PMID:
30302459
3.

Applications of crystal structure prediction - organic molecular structures: general discussion.

Adjiman CS, Brandenburg JG, Braun DE, Cole J, Collins C, Cooper AI, Cruz-Cabeza AJ, Day GM, Dudek M, Hare A, Iuzzolino L, McKay D, Mitchell JBO, Mohamed S, Neelamraju S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Price SL, Pulido A, Reutzel-Edens S, Rietveld I, Ruggiero MT, Schön JC, Tsuzuki S, van den Ende J, Woollam G, Zhu Q.

Faraday Discuss. 2018 Oct 26;211(0):493-539. doi: 10.1039/c8fd90032a. No abstract available.

PMID:
30285020
4.

The Curious Case of 2-Propyl-1H-benzimidazole in the Solid State: An Experimental and Theoretical Study.

Quesada-Moreno MM, Cruz-Cabeza AJ, Avilés-Moreno JR, Cabildo P, Claramunt RM, Alkorta I, Elguero J, Zúñiga FJ, López-González JJ.

J Phys Chem A. 2017 Aug 3;121(30):5665-5674. doi: 10.1021/acs.jpca.7b05220. Epub 2017 Jul 26.

PMID:
28700240
5.

Aromatic stacking - a key step in nucleation.

Cruz-Cabeza AJ, Davey RJ, Sachithananthan SS, Smith R, Tang SK, Vetter T, Xiao Y.

Chem Commun (Camb). 2017 Jul 11;53(56):7905-7908. doi: 10.1039/c7cc02423a.

PMID:
28660260
6.

Crystal structure prediction: are we there yet?

Cruz-Cabeza AJ.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):437-8. doi: 10.1107/S2052520616011367. Epub 2016 Aug 1.

PMID:
27484367
7.

Isolation and evolution of labile sulfur allotropes via kinetic encapsulation in interactive porous networks.

Kitagawa H, Ohtsu H, Cruz-Cabeza AJ, Kawano M.

IUCrJ. 2016 Jun 8;3(Pt 4):232-6. doi: 10.1107/S2052252516008423. eCollection 2016 Jul 1.

8.

Facts and fictions about polymorphism.

Cruz-Cabeza AJ, Reutzel-Edens SM, Bernstein J.

Chem Soc Rev. 2015 Dec 7;44(23):8619-35. doi: 10.1039/c5cs00227c. Epub 2015 Sep 24. Review.

PMID:
26400501
9.

Pharmaceutical hydrates under ambient conditions from high-pressure seeds: a case study of GABA monohydrate.

Fabbiani FP, Buth G, Levendis DC, Cruz-Cabeza AJ.

Chem Commun (Camb). 2014 Feb 21;50(15):1817-9. doi: 10.1039/c3cc48466a. Epub 2014 Jan 8.

PMID:
24400322
10.

Conformational polymorphism.

Cruz-Cabeza AJ, Bernstein J.

Chem Rev. 2014 Feb 26;114(4):2170-91. doi: 10.1021/cr400249d. Epub 2013 Dec 18. No abstract available.

PMID:
24350653
11.

Hydrogen-bond landscapes, geometry and energetics of squaric acid and its mono- and dianions: a Cambridge Structural Database, IsoStar and computational study.

Allen FH, Cruz-Cabeza AJ, Wood PA, Bardwell DA.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2013 Oct;69(Pt 5):514-23. doi: 10.1107/S2052519213020277. Epub 2013 Sep 13.

PMID:
24056361
12.

Controlling molecular tautomerism through supramolecular selectivity.

Epa K, Aakeröy CB, Desper J, Rayat S, Chandra KL, Cruz-Cabeza AJ.

Chem Commun (Camb). 2013 Sep 18;49(72):7929-31. doi: 10.1039/c3cc43935f. Epub 2013 Jul 30.

PMID:
23900691
13.

Geometry and conformation of cyclopropane derivatives having σ-acceptor and σ-donor substituents: a theoretical and crystal structure database study.

Cruz-Cabeza AJ, Allen FH.

Acta Crystallogr B. 2012 Apr;68(Pt 2):182-8. doi: 10.1107/S0108768111054991. Epub 2012 Feb 25.

PMID:
22436917
14.

Metal-Exchanged β Zeolites as Catalysts for the Conversion of Acetone to Hydrocarbons.

Cruz-Cabeza AJ, Esquivel D, Jiménez-Sanchidrián C, Romero-Salguero FJ.

Materials (Basel). 2012 Jan 5;5(1):121-134. doi: 10.3390/ma5010121.

15.

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

Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SX, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, Hofmann DW, Hofmann F, Jose KV, Karamertzanis PG, Kazantsev AV, Kendrick J, Kuleshova LN, Leusen FJ, Maleev AV, Misquitta AJ, Mohamed S, Needs RJ, Neumann MA, Nikylov D, Orendt AM, Pal R, Pantelides CC, Pickard CJ, Price LS, Price SL, Scheraga HA, van de Streek J, Thakur TS, Tiwari S, Venuti E, Zhitkov IK.

Acta Crystallogr B. 2011 Dec;67(Pt 6):535-51. doi: 10.1107/S0108768111042868. Epub 2011 Nov 17.

16.

A 2:1 sulfamethazine-theophylline cocrystal exhibiting two tautomers of sulfamethazine.

Lu J, Cruz-Cabeza AJ, Rohani S, Jennings MC.

Acta Crystallogr C. 2011 Aug;67(Pt 8):o306-9. doi: 10.1107/S0108270111024280. Epub 2011 Jul 6.

PMID:
21817798
17.

Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.

Cruz-Cabeza AJ, Day GM, Jones W.

Phys Chem Chem Phys. 2011 Jul 28;13(28):12808-16. doi: 10.1039/c1cp20927b. Epub 2011 Jun 14.

PMID:
21670828
18.

Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction.

Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CC, Price SL, Galek PT, Day GM, Cruz-Cabeza AJ.

Int J Pharm. 2011 Oct 14;418(2):168-78. doi: 10.1016/j.ijpharm.2011.03.058. Epub 2011 Apr 8.

PMID:
21497184
19.

Conformation and geometry of cyclopropane rings having π-acceptor substituents: a theoretical and database study.

Cruz-Cabeza AJ, Allen FH.

Acta Crystallogr B. 2011 Feb;67(Pt 1):94-102. doi: 10.1107/S0108768110049517. Epub 2010 Dec 18.

PMID:
21245544
20.

Annular tautomerism: experimental observations and quantum mechanics calculations.

Cruz-Cabeza AJ, Schreyer A, Pitt WR.

J Comput Aided Mol Des. 2010 Jun;24(6-7):575-86. doi: 10.1007/s10822-010-9345-5. Epub 2010 Apr 3.

PMID:
20364360

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