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Items: 21

1.

New tolerance factor to predict the stability of perovskite oxides and halides.

Bartel CJ, Sutton C, Goldsmith BR, Ouyang R, Musgrave CB, Ghiringhelli LM, Scheffler M.

Sci Adv. 2019 Feb 8;5(2):eaav0693. doi: 10.1126/sciadv.aav0693. eCollection 2019 Feb.

2.

(Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature.

Guedes-Sobrinho D, Wang W, Hamilton IP, Da Silva JLF, Ghiringhelli LM.

J Phys Chem Lett. 2019 Feb 7;10(3):685-692. doi: 10.1021/acs.jpclett.8b03397. Epub 2019 Jan 30.

3.

Insightful classification of crystal structures using deep learning.

Ziletti A, Kumar D, Scheffler M, Ghiringhelli LM.

Nat Commun. 2018 Jul 17;9(1):2775. doi: 10.1038/s41467-018-05169-6.

4.

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction.

Curtis F, Li X, Rose T, Vázquez-Mayagoitia Á, Bhattacharya S, Ghiringhelli LM, Marom N.

J Chem Theory Comput. 2018 Apr 10;14(4):2246-2264. doi: 10.1021/acs.jctc.7b01152. Epub 2018 Mar 7.

PMID:
29481740
5.

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.

6.

Formation of Water Chains on CaO(001): What Drives the 1D Growth?

Zhao X, Shao X, Fujimori Y, Bhattacharya S, Ghiringhelli LM, Freund HJ, Sterrer M, Nilius N, Levchenko SV.

J Phys Chem Lett. 2015 Apr 2;6(7):1204-8. doi: 10.1021/acs.jpclett.5b00223. Epub 2015 Mar 19.

PMID:
26262972
7.

Big data of materials science: critical role of the descriptor.

Ghiringhelli LM, Vybiral J, Levchenko SV, Draxl C, Scheffler M.

Phys Rev Lett. 2015 Mar 13;114(10):105503. Epub 2015 Mar 10.

PMID:
25815947
8.

Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx.

Bhattacharya S, Levchenko SV, Ghiringhelli LM, Scheffler M.

Phys Rev Lett. 2013 Sep 27;111(13):135501. Epub 2013 Sep 25.

PMID:
24116790
9.

Autocatalytic and cooperatively stabilized dissociation of water on a stepped platinum surface.

Donadio D, Ghiringhelli LM, Delle Site L.

J Am Chem Soc. 2012 Nov 21;134(46):19217-22. doi: 10.1021/ja308899g. Epub 2012 Nov 8.

PMID:
23098232
10.

Proton Wires via One-Dimensional Water Chains Adsorbed on Metallic Steps.

Scipioni R, Donadio D, Ghiringhelli LM, Delle Site L.

J Chem Theory Comput. 2011 Sep 13;7(9):2681-4. doi: 10.1021/ct200326u. Epub 2011 Aug 18.

PMID:
26605459
11.

Free gold clusters: beyond the static, monostructure description.

Beret EC, Ghiringhelli LM, Scheffler M.

Faraday Discuss. 2011;152:153-67; discussion 203-25.

PMID:
22455043
12.

Interacting electrons, spin statistics, and information theory.

Ghiringhelli LM, Hamilton IP, Delle Site L.

J Chem Phys. 2010 Jan 7;132(1):014106. doi: 10.1063/1.3280953.

PMID:
20078148
13.

Surface-induced crystallization in supercooled tetrahedral liquids.

Li T, Donadio D, Ghiringhelli LM, Galli G.

Nat Mater. 2009 Sep;8(9):726-30. doi: 10.1038/nmat2508. Epub 2009 Aug 9.

PMID:
19668207
14.

Competing adsorption between hydrated peptides and water onto metal surfaces: from electronic to conformational properties.

Ghiringhelli LM, Hess B, van der Vegt NF, Delle Site L.

J Am Chem Soc. 2008 Oct 8;130(40):13460-4. doi: 10.1021/ja804350v. Epub 2008 Sep 13.

PMID:
18788811
15.

Phenylalanine near inorganic surfaces: conformational statistics vs specific chemistry.

Ghiringhelli LM, Delle Site L.

J Am Chem Soc. 2008 Feb 27;130(8):2634-8. doi: 10.1021/ja077817d. Epub 2008 Feb 2.

PMID:
18251476
16.

Simulating the phosphorus fluid-liquid phase transition up to the critical point.

Ghiringhelli LM, Meijer EJ.

J Phys Condens Matter. 2007 Oct 17;19(41):416104. doi: 10.1088/0953-8984/19/41/416104.

PMID:
28192336
17.

Local structure of liquid carbon controls diamond nucleation.

Ghiringhelli LM, Valeriani C, Meijer EJ, Frenkel D.

Phys Rev Lett. 2007 Aug 3;99(5):055702. Epub 2007 Aug 2.

PMID:
17930770
18.

The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111).

Delle Site L, Ghiringhelli LM, Andreussi O, Donadio D, Parrinello M.

J Phys Condens Matter. 2007 Jun 20;19(24):242101. doi: 10.1088/0953-8984/19/24/242101. Epub 2007 May 9.

PMID:
21694030
19.

Alkanethiol headgroup on metal (111)-surfaces: general features of the adsorption onto group 10 and 11 transition metals.

Ghiringhelli LM, Caputo R, Site LD.

J Phys Condens Matter. 2007 Apr 30;19(17):176004. doi: 10.1088/0953-8984/19/17/176004. Epub 2007 Apr 3.

PMID:
21690941
20.

Phosphorus: first principle simulation of a liquid-liquid phase transition.

Ghiringhelli LM, Meijer EJ.

J Chem Phys. 2005 May 8;122(18):184510.

PMID:
15918732
21.

Modeling the phase diagram of carbon.

Ghiringhelli LM, Los JH, Meijer EJ, Fasolino A, Frenkel D.

Phys Rev Lett. 2005 Apr 15;94(14):145701. Epub 2005 Apr 13.

PMID:
15904077

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