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Items: 1 to 50 of 85

1.

From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting.

Greenaway RL, Santolini V, Pulido A, Little MA, Alston BM, Briggs ME, Day GM, Cooper AI, Jelfs K.

Angew Chem Int Ed Engl. 2019 Sep 10. doi: 10.1002/anie.201909237. [Epub ahead of print]

PMID:
31507023
2.

Factors associated with use of telemedicine for follow-up of rheumatoid arthritis.

Ferucci ED, Holck P, Day GM, Choromanski TL, Freeman SL.

Arthritis Care Res (Hoboken). 2019 Aug 17. doi: 10.1002/acr.24049. [Epub ahead of print]

PMID:
31421020
3.

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints.

Hofstetter A, Balodis M, Paruzzo FM, Widdifield CM, Stevanato G, Pinon AC, Bygrave PJ, Day GM, Emsley L.

J Am Chem Soc. 2019 Jun 19. doi: 10.1021/jacs.9b03908. [Epub ahead of print]

PMID:
31117663
4.

Machine-Learned Fragment-Based Energies for Crystal Structure Prediction.

McDonagh D, Skylaris CK, Day GM.

J Chem Theory Comput. 2019 Apr 9;15(4):2743-2758. doi: 10.1021/acs.jctc.9b00038. Epub 2019 Mar 13.

PMID:
30817152
5.

Prehospital Tranexamic Acid Administration During Aeromedical Transport After Injury.

Boudreau RM, Deshpande KK, Day GM, Hinckley WR, Harger N, Pritts TA, Makley AT, Goodman MD.

J Surg Res. 2019 Jan;233:132-138. doi: 10.1016/j.jss.2018.07.074. Epub 2018 Aug 21.

PMID:
30502239
6.

Structure searching methods: general discussion.

Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Brandenburg JG, Braun DE, Burger V, Burow A, Collins C, Cooper A, Day GM, Deringer VL, Dyer MS, Hare A, Jelfs KE, Keupp J, Konstantinopoulos S, Li Y, Ma Y, Marom N, McKay D, Mellot-Draznieks C, Mohamed S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Price SL, Reutzel-Edens S, Ruggiero M, Sastre G, Schmid R, Schmidt J, Schön JC, Spackman P, Tsuzuki S, Woodley SM, Yang S, Zhu Q.

Faraday Discuss. 2018 Oct 26;211(0):133-180. doi: 10.1039/c8fd90030b. No abstract available.

PMID:
30307457
7.

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
8.

Applications of crystal structure prediction - inorganic and network structures: general discussion.

Burger V, Claeyssens F, Davies DW, Day GM, Dyer MS, Hare A, Li Y, Mellot-Draznieks C, Mitchell JBO, Mohamed S, Oganov AR, Price SL, Ruggiero M, Ryder MR, Sastre G, Schön JC, Spackman P, Woodley SM, Zhu Q.

Faraday Discuss. 2018 Oct 26;211(0):613-642. doi: 10.1039/c8fd90034e. No abstract available.

PMID:
30298165
9.

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
10.

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals.

LeBlanc LM, Dale SG, Taylor CR, Becke AD, Day GM, Johnson ER.

Angew Chem Int Ed Engl. 2018 Nov 5;57(45):14906-14910. doi: 10.1002/anie.201809381. Epub 2018 Oct 9.

PMID:
30248221
11.

Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage.

McMahon DP, Stephenson A, Chong SY, Little MA, Jones JTA, Cooper AI, Day GM.

Faraday Discuss. 2018 Oct 26;211(0):383-399. doi: 10.1039/c8fd00031j.

12.

Near-Ideal Xylene Selectivity in Adaptive Molecular Pillar[ n]arene Crystals.

Jie K, Liu M, Zhou Y, Little MA, Pulido A, Chong SY, Stephenson A, Hughes AR, Sakakibara F, Ogoshi T, Blanc F, Day GM, Huang F, Cooper AI.

J Am Chem Soc. 2018 Jun 6;140(22):6921-6930. doi: 10.1021/jacs.8b02621. Epub 2018 May 24.

13.

Machine learning for the structure-energy-property landscapes of molecular crystals.

Musil F, De S, Yang J, Campbell JE, Day GM, Ceriotti M.

Chem Sci. 2017 Dec 12;9(5):1289-1300. doi: 10.1039/c7sc04665k. eCollection 2018 Feb 7.

14.

Evaluating the Energetic Driving Force for Cocrystal Formation.

Taylor CR, Day GM.

Cryst Growth Des. 2018 Feb 7;18(2):892-904. doi: 10.1021/acs.cgd.7b01375. Epub 2017 Dec 13.

15.

Energy-Structure-Function Maps: Cartography for Materials Discovery.

Day GM, Cooper AI.

Adv Mater. 2018 Sep;30(37):e1704944. doi: 10.1002/adma.201704944. Epub 2017 Dec 4. Review.

PMID:
29205536
16.

Timeliness of Breast Cancer Treatment Within The Alaska Tribal Health System.

Kelley SF, Day GM, DeCourtney CA, Nash SH.

J Rural Health. 2019 Mar;35(2):216-221. doi: 10.1111/jrh.12280. Epub 2017 Oct 14.

PMID:
29030951
17.

Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages.

Slater AG, Reiss PS, Pulido A, Little MA, Holden DL, Chen L, Chong SY, Alston BM, Clowes R, Haranczyk M, Briggs ME, Hasell T, Day GM, Cooper AI.

ACS Cent Sci. 2017 Jul 26;3(7):734-742. doi: 10.1021/acscentsci.7b00145. Epub 2017 Jun 20.

18.

Application of computational methods to the design and characterisation of porous molecular materials.

Evans JD, Jelfs KE, Day GM, Doonan CJ.

Chem Soc Rev. 2017 Jun 6;46(11):3286-3301. doi: 10.1039/c7cs00084g. Review.

19.

Pharmaceutical polymorph control in a drug-mimetic supramolecular gel.

Foster JA, Damodaran KK, Maurin A, Day GM, Thompson HPG, Cameron GJ, Bernal JC, Steed JW.

Chem Sci. 2017 Jan 1;8(1):78-84. doi: 10.1039/c6sc04126d. Epub 2016 Oct 7.

20.

Functional materials discovery using energy-structure-function maps.

Pulido A, Chen L, Kaczorowski T, Holden D, Little MA, Chong SY, Slater BJ, McMahon DP, Bonillo B, Stackhouse CJ, Stephenson A, Kane CM, Clowes R, Hasell T, Cooper AI, Day GM.

Nature. 2017 Mar 30;543(7647):657-664. doi: 10.1038/nature21419. Epub 2017 Mar 22.

21.

Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129 Xe NMR Spectroscopy.

Selent M, Nyman J, Roukala J, Ilczyszyn M, Oilunkaniemi R, Bygrave PJ, Laitinen R, Jokisaari J, Day GM, Lantto P.

Chemistry. 2017 Apr 19;23(22):5258-5269. doi: 10.1002/chem.201604797. Epub 2017 Feb 14.

22.

Reticular synthesis of porous molecular 1D nanotubes and 3D networks.

Slater AG, Little MA, Pulido A, Chong SY, Holden D, Chen L, Morgan C, Wu X, Cheng G, Clowes R, Briggs ME, Hasell T, Jelfs KE, Day GM, Cooper AI.

Nat Chem. 2017 Jan;9(1):17-25. doi: 10.1038/nchem.2663. Epub 2016 Nov 21.

23.
24.

Modelling temperature-dependent properties of polymorphic organic molecular crystals.

Nyman J, Day GM.

Phys Chem Chem Phys. 2016 Nov 16;18(45):31132-31143.

25.

An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics.

Pyzer-Knapp EO, Thompson HP, Day GM.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):477-87. doi: 10.1107/S2052520616007708. Epub 2016 Jul 16.

26.

Report on the sixth blind test of organic crystal structure prediction methods.

Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA Jr, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CR.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1.

27.

Introduction to the special issue on crystal structure prediction.

Day GM, Görbitz CH.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):435-6. doi: 10.1107/S2052520616012348. Epub 2016 Aug 1. No abstract available.

PMID:
27484366
28.

Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

Hartman JD, Kudla RA, Day GM, Mueller LJ, Beran GJ.

Phys Chem Chem Phys. 2016 Aug 21;18(31):21686-709. doi: 10.1039/c6cp01831a. Epub 2016 Jul 19.

29.

Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study.

Arhangelskis M, Eddleston MD, Reid DG, Day GM, Bučar DK, Morris AJ, Jones W.

Chemistry. 2016 Jul 11;22(29):10065-73. doi: 10.1002/chem.201601340. Epub 2016 Jun 15.

30.

Correction: Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR.

Piana F, Case DH, Ramalhete SM, Pileio G, Facciotti M, Day GM, Khimyak YZ, Angulo J, Brown RC, Gale PA.

Soft Matter. 2016 Jun 28;12(24):5489. doi: 10.1039/c6sm90091g. Epub 2016 Jun 2.

PMID:
27254024
31.

Accurate force fields and methods for modelling organic molecular crystals at finite temperatures.

Nyman J, Pundyke OS, Day GM.

Phys Chem Chem Phys. 2016 Jun 21;18(23):15828-37. doi: 10.1039/c6cp02261h. Epub 2016 May 27.

PMID:
27230942
32.

Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR.

Piana F, Case DH, Ramalhete SM, Pileio G, Facciotti M, Day GM, Khimyak YZ, Angulo J, Brown RC, Gale PA.

Soft Matter. 2016 May 7;12(17):4034-43. doi: 10.1039/c6sm00607h. Epub 2016 Mar 29.

PMID:
27020261
33.

Cost-effectiveness of preventing dental caries and full mouth dental reconstructions among Alaska Native children in the Yukon-Kuskokwim delta region of Alaska.

Atkins CY, Thomas TK, Lenaker D, Day GM, Hennessy TW, Meltzer MI.

J Public Health Dent. 2016 Jun;76(3):228-40. doi: 10.1111/jphd.12141. Epub 2016 Mar 15.

34.

Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".

Zhu Q, Shtukenberg AG, Carter DJ, Yu TQ, Yang J, Chen M, Raiteri P, Oganov AR, Pokroy B, Polishchuk I, Bygrave PJ, Day GM, Rohl AL, Tuckerman ME, Kahr B.

J Am Chem Soc. 2016 Apr 13;138(14):4881-9. doi: 10.1021/jacs.6b01120. Epub 2016 Apr 5.

PMID:
26986837
35.

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling.

Case DH, Campbell JE, Bygrave PJ, Day GM.

J Chem Theory Comput. 2016 Feb 9;12(2):910-24. doi: 10.1021/acs.jctc.5b01112. Epub 2016 Jan 13.

36.

Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations.

Fredj AB, Day GM.

J Mol Model. 2015 Aug;21(8):211. doi: 10.1007/s00894-015-2756-4. Epub 2015 Jul 30.

PMID:
26224602
37.

Prevalence of Hypertension and Associated Risk Factors in Western Alaska Native People: The Western Alaska Tribal Collaborative for Health (WATCH) Study.

Jolly SE, Koller KR, Metzger JS, Day GM, Silverman A, Hopkins SE, Austin MA, Boden-Albala B, Ebbesson SO, Boyer BB, Howard BV, Umans JG.

J Clin Hypertens (Greenwich). 2015 Oct;17(10):812-8. doi: 10.1111/jch.12483. Epub 2015 Feb 3.

38.

Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?

Bygrave PJ, Case DH, Day GM.

Faraday Discuss. 2014;170:41-57. doi: 10.1039/c3fd00162h.

PMID:
25408946
39.

Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solvents.

Hasell T, Culshaw JL, Chong SY, Schmidtmann M, Little MA, Jelfs KE, Pyzer-Knapp EO, Shepherd H, Adams DJ, Day GM, Cooper AI.

J Am Chem Soc. 2014 Jan 29;136(4):1438-48. doi: 10.1021/ja409594s. Epub 2014 Jan 21.

PMID:
24410310
40.

De novo determination of the crystal structure of a large drug molecule by crystal structure prediction-based powder NMR crystallography.

Baias M, Dumez JN, Svensson PH, Schantz S, Day GM, Emsley L.

J Am Chem Soc. 2013 Nov 20;135(46):17501-7. doi: 10.1021/ja4088874. Epub 2013 Nov 11.

PMID:
24168679
41.

In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions.

Jelfs KE, Eden EG, Culshaw JL, Shakespeare S, Pyzer-Knapp EO, Thompson HP, Bacsa J, Day GM, Adams DJ, Cooper AI.

J Am Chem Soc. 2013 Jun 26;135(25):9307-10. doi: 10.1021/ja404253j. Epub 2013 Jun 12.

42.

Determination of the crystal structure of a new polymorph of theophylline.

Eddleston MD, Hejczyk KE, Bithell EG, Day GM, Jones W.

Chemistry. 2013 Jun 10;19(24):7883-8. doi: 10.1002/chem.201204369. Epub 2013 Apr 16.

PMID:
23592497
43.

Polymorph identification and crystal structure determination by a combined crystal structure prediction and transmission electron microscopy approach.

Eddleston MD, Hejczyk KE, Bithell EG, Day GM, Jones W.

Chemistry. 2013 Jun 10;19(24):7874-82. doi: 10.1002/chem.201204368. Epub 2013 Apr 16.

PMID:
23592444
44.

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy.

Baias M, Widdifield CM, Dumez JN, Thompson HP, Cooper TG, Salager E, Bassil S, Stein RS, Lesage A, Day GM, Emsley L.

Phys Chem Chem Phys. 2013 Jun 7;15(21):8069-80. doi: 10.1039/c3cp41095a. Epub 2013 Mar 18.

PMID:
23503809
45.

Single-crystal investigation of L-tryptophan with Z' = 16.

Görbitz CH, Törnroos KW, Day GM.

Acta Crystallogr B. 2012 Oct;68(Pt 5):549-57. Epub 2012 Sep 13.

PMID:
22992800
46.

Calcium-lowering medications in patients with primary hyperparathyroidism: intraoperative findings and postoperative hypocalcemia.

Schneider DF, Day GM, De Jong SA.

Am J Surg. 2012 Mar;203(3):357-60; discussion 360. doi: 10.1016/j.amjsurg.2011.09.014. Epub 2012 Jan 15.

PMID:
22245506
47.

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.

48.

A cocrystal strategy to tune the luminescent properties of stilbene-type organic solid-state materials.

Yan D, Delori A, Lloyd GO, Friščić T, Day GM, Jones W, Lu J, Wei M, Evans DG, Duan X.

Angew Chem Int Ed Engl. 2011 Dec 23;50(52):12483-6. doi: 10.1002/anie.201106391. Epub 2011 Nov 7.

PMID:
22065645
49.

Modular and predictable assembly of porous organic molecular crystals.

Jones JT, Hasell T, Wu X, Bacsa J, Jelfs KE, Schmidtmann M, Chong SY, Adams DJ, Trewin A, Schiffman F, Cora F, Slater B, Steiner A, Day GM, Cooper AI.

Nature. 2011 Jun 15;474(7351):367-71. doi: 10.1038/nature10125.

PMID:
21677756
50.

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

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