190 related articles for article (PubMed ID: 19876969)
1. Predicting inclusion behaviour and framework structures in organic crystals.
Cruz-Cabeza AJ; Day GM; Jones W
Chemistry; 2009 Dec; 15(47):13033-40. PubMed ID: 19876969
[TBL] [Abstract][Full Text] [Related]
2. From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape.
Price SL
Phys Chem Chem Phys; 2008 Apr; 10(15):1996-2009. PubMed ID: 18688351
[TBL] [Abstract][Full Text] [Related]
3. Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.
Day GM; Cooper TG; Cruz-Cabeza AJ; Hejczyk KE; Ammon HL; Boerrigter SX; Tan JS; Della Valle RG; Venuti E; Jose J; Gadre SR; Desiraju GR; Thakur TS; van Eijck BP; Facelli JC; Bazterra VE; Ferraro MB; Hofmann DW; Neumann MA; Leusen FJ; Kendrick J; Price SL; Misquitta AJ; Karamertzanis PG; Welch GW; Scheraga HA; Arnautova YA; Schmidt MU; van de Streek J; Wolf AK; Schweizer B
Acta Crystallogr B; 2009 Apr; 65(Pt 2):107-25. PubMed ID: 19299868
[TBL] [Abstract][Full Text] [Related]
4. Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals.
Li T; Ayers PW; Liu S; Swadley MJ; Aubrey-Medendorp C
Chemistry; 2009; 15(2):361-71. PubMed ID: 19034948
[TBL] [Abstract][Full Text] [Related]
5. Crystal structure prediction and isostructurality of three small organic halogen compounds.
Asmadi A; Kendrick J; Leusen FJ
Phys Chem Chem Phys; 2010 Aug; 12(30):8571-9. PubMed ID: 20532368
[TBL] [Abstract][Full Text] [Related]
6. Predictability of the polymorphs of small organic compounds: crystal structure predictions of four benchmark blind test molecules.
Chan HC; Kendrick J; Leusen FJ
Phys Chem Chem Phys; 2011 Dec; 13(45):20361-70. PubMed ID: 21993855
[TBL] [Abstract][Full Text] [Related]
7. A third blind test of crystal structure prediction.
Day GM; Motherwell WD; Ammon HL; Boerrigter SX; Della Valle RG; Venuti E; Dzyabchenko A; Dunitz JD; Schweizer B; van Eijck BP; Erk P; Facelli JC; Bazterra VE; Ferraro MB; Hofmann DW; Leusen FJ; Liang C; Pantelides CC; Karamertzanis PG; Price SL; Lewis TC; Nowell H; Torrisi A; Scheraga HA; Arnautova YA; Schmidt MU; Verwer P
Acta Crystallogr B; 2005 Oct; 61(Pt 5):511-27. PubMed ID: 16186652
[TBL] [Abstract][Full Text] [Related]
8. Ab initio equation of state of the organic molecular crystal: beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine.
Zerilli FJ; Kuklja MM
J Phys Chem A; 2010 Apr; 114(16):5372-6. PubMed ID: 20364852
[TBL] [Abstract][Full Text] [Related]
9. Computational studies of crystal structure and bonding.
Gavezzotti A
Top Curr Chem; 2012; 315():1-32. PubMed ID: 21506002
[TBL] [Abstract][Full Text] [Related]
10. A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital.
Day GM; S Motherwell WD; Jones W
Phys Chem Chem Phys; 2007 Apr; 9(14):1693-704. PubMed ID: 17396181
[TBL] [Abstract][Full Text] [Related]
11. Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism.
Price SS
Acc Chem Res; 2009 Jan; 42(1):117-26. PubMed ID: 18925751
[TBL] [Abstract][Full Text] [Related]
12. Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam.
Nowell H; Price SL
Acta Crystallogr B; 2005 Oct; 61(Pt 5):558-68. PubMed ID: 16186656
[TBL] [Abstract][Full Text] [Related]
13. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.
Asmadi A; Neumann MA; Kendrick J; Girard P; Perrin MA; Leusen FJ
J Phys Chem B; 2009 Dec; 113(51):16303-13. PubMed ID: 19950907
[TBL] [Abstract][Full Text] [Related]
14. Hypothetical binodal zeolitic frameworks.
Simperler A; Foster MD; Delgado Friedrichs O; Bell RG; Almeida Paz FA; Klinowski J
Acta Crystallogr B; 2005 Jun; 61(Pt 3):263-79. PubMed ID: 15914891
[TBL] [Abstract][Full Text] [Related]
15. Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.
Görbitz CH; Dalhus B; Day GM
Phys Chem Chem Phys; 2010 Aug; 12(30):8466-77. PubMed ID: 20461256
[TBL] [Abstract][Full Text] [Related]
16. Anion-pi interactions in cyanuric acids: a combined crystallographic and computational study.
Frontera A; Saczewski F; Gdaniec M; Dziemidowicz-Borys E; Kurland A; Deyà PM; Quiñonero D; Garau C
Chemistry; 2005 Nov; 11(22):6560-7. PubMed ID: 16100737
[TBL] [Abstract][Full Text] [Related]
17. Guest-induced supramolecular isomerism in inclusion complexes of T-shaped host 4,4-bis(4'-hydroxyphenyl)cyclohexanone.
Aitipamula S; Nangia A
Chemistry; 2005 Nov; 11(22):6727-42. PubMed ID: 16130157
[TBL] [Abstract][Full Text] [Related]
18. Flexible host frameworks with diverse cavities in inclusion crystals of bile acids and their derivatives.
Nakano K; Aburaya K; Hisaki I; Tohnai N; Miyata M
Chem Rec; 2009; 9(2):124-35. PubMed ID: 19306336
[TBL] [Abstract][Full Text] [Related]
19. Effect of crystal freezing and small-molecule binding on internal cavity size in a large protein: X-ray and docking studies of lipoxygenase at ambient and low temperature at 2.0 A resolution.
Skrzypczak-Jankun E; Borbulevych OY; Zavodszky MI; Baranski MR; Padmanabhan K; Petricek V; Jankun J
Acta Crystallogr D Biol Crystallogr; 2006 Jul; 62(Pt 7):766-75. PubMed ID: 16790932
[TBL] [Abstract][Full Text] [Related]
20. Environmental effects on charge densities of biologically active molecules: do molecule crystal environments indeed approximate protein surroundings?
Mladenovic M; Arnone M; Fink RF; Engels B
J Phys Chem B; 2009 Apr; 113(15):5072-82. PubMed ID: 19320453
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
