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Items: 1 to 20 of 95

1.

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.

Solution and nanoscale structure selection: implications for the crystal energy landscape of tetrolic acid.

Habgood M.

Phys Chem Chem Phys. 2012 Jul 7;14(25):9195-203. doi: 10.1039/c2cp40644f. Epub 2012 May 29.

PMID:
22644364
4.

Prediction of heterofullerene stabilities: a combined DFT and chemometric study of C56Pt2, C57Pt2 and C81Pt2.

Campanera JM, Bo C, Balch AL, Ferré J, Poblet JM.

Chemistry. 2005 Apr 22;11(9):2730-42.

PMID:
15736280
5.

Phase stabilities at a glance: stability diagrams of nickel dipnictides.

Bachhuber F, Rothballer J, Söhnel T, Weihrich R.

J Chem Phys. 2013 Dec 7;139(21):214705. doi: 10.1063/1.4832698.

PMID:
24320392
6.

Comparative theoretical investigation of the structures, energetics, and stabilities of C7N5H11cages.

Zhang J, Gong X.

J Mol Model. 2015 Apr;21(4):81. doi: 10.1007/s00894-015-2632-2. Epub 2015 Mar 12.

PMID:
25761422
7.

Plane-wave expansion method for calculating band structure of photonic crystal slabs with perfectly matched layers.

Shi S, Chen C, Prather DW.

J Opt Soc Am A Opt Image Sci Vis. 2004 Sep;21(9):1769-75.

PMID:
15384444
8.

Structural and relative stabilities, electronic properties, and hardness of iron tetraborides from first prinicples.

Ding LP, Kuang XY, Shao P, Huang XF.

Inorg Chem. 2014 Apr 7;53(7):3471-9. doi: 10.1021/ic402913k. Epub 2014 Mar 7.

PMID:
24605919
9.

Diastereomeric salts of lactic acid and 1-phenylethylamine, their structures and relative stabilities.

Langkilde A, Oddershede J, Larsen S.

Acta Crystallogr B. 2002 Dec;58(Pt 6):1044-50. Epub 2002 Nov 28.

PMID:
12456985
10.

Molecular dynamics study of the stabilities of consensus designed ankyrin repeat proteins.

Yu H, Kohl A, Binz HK, Plückthun A, Grütter MG, van Gunsteren WF.

Proteins. 2006 Nov 1;65(2):285-95.

PMID:
16948156
11.

Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine.

Cooper TG, Hejczyk KE, Jones W, Day GM.

J Chem Theory Comput. 2008 Oct 14;4(10):1795-805. doi: 10.1021/ct800195g.

PMID:
26620182
12.

Challenges of crystal structure prediction of diastereomeric salt pairs.

Karamertzanis PG, Price SL.

J Phys Chem B. 2005 Sep 15;109(36):17134-50.

PMID:
16853186
13.

New hybrid organic-zincophosphate frameworks: single-crystal-to-single-crystal structural transformation and remarkable thermal and chemical stabilities.

Chang TY, Yan ZN, Wang CC, Li HC, Lin HM, Wang CM.

Dalton Trans. 2016 May 7;45(17):7231-4. doi: 10.1039/c6dt00853d. Epub 2016 Apr 12.

PMID:
27067382
14.

Crystal-structure stabilities and electronic structure for the light actinides Th, Pa, and U.

Wills JM, Eriksson O.

Phys Rev B Condens Matter. 1992 Jun 15;45(24):13879-13890. No abstract available.

PMID:
10001503
16.

Probing the geometries, relative stabilities, and electronic properties of neutral and anionic Ag(n)S(m) (n + m ≤ 7) clusters.

Han LL, Kuang XY, Ding LP, Shao P, Jin YY, Li HH.

J Mol Model. 2014 May;20(5):2252. doi: 10.1007/s00894-014-2252-2. Epub 2014 May 10.

PMID:
24817666
17.

Solid-phase structures of the dzugutov pair potential.

Roth J, Denton AR.

Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics. 2000 Jun;61(6 Pt B):6845-57.

PMID:
11088377
18.

Sequential energy transfer up-conversion process in Yb<sup>3+</sup>/Er<sup>3+</sup>:SrMoO<sub>4</sub> crystal.

Zhuang R, Wang G.

Opt Express. 2016 Apr 4;24(7):7543-57. doi: 10.1364/OE.24.007543.

PMID:
27137043
19.

Relative stabilities of some synthetically useful 2,3-cis-disubstituted aziridines and their 2,3-trans isomers.

Mimura N, Miwa Y, Ibuka T, Yamamoto Y.

J Org Chem. 2002 Aug 9;67(16):5796-801.

PMID:
12153283
20.

Empirical van der Waals corrections to solid-state density functional theory: Iodine and phosphorous containing molecular crystals.

Kendrick J, Leusen FJ, Neumann MA.

J Comput Chem. 2012 Jul 15;33(19):1615-22. doi: 10.1002/jcc.22994. Epub 2012 Apr 24.

PMID:
22528670

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