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Items: 11

1.

Revised values for the X23 benchmark set of molecular crystals.

Dolgonos GA, Hoja J, Boese AD.

Phys Chem Chem Phys. 2019 Nov 28;21(44):24333-24344. doi: 10.1039/c9cp04488d. Epub 2019 Nov 1.

PMID:
31675024
2.

Reliable and practical computational description of molecular crystal polymorphs.

Hoja J, Ko HY, Neumann MA, Car R, DiStasio RA Jr, Tkatchenko A.

Sci Adv. 2019 Jan 11;5(1):eaau3338. doi: 10.1126/sciadv.aau3338. eCollection 2019 Jan.

3.

Adhesion, forces and the stability of interfaces.

Guttmann R, Hoja J, Lechner C, Maurer RJ, Sax AF.

Beilstein J Org Chem. 2019 Jan 11;15:106-129. doi: 10.3762/bjoc.15.12. eCollection 2019.

4.

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
5.

First-principles stability ranking of molecular crystal polymorphs with the DFT+MBD approach.

Hoja J, Tkatchenko A.

Faraday Discuss. 2018 Oct 26;211(0):253-274. doi: 10.1039/c8fd00066b.

PMID:
30042995
6.

Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111).

Yakutovich AV, Hoja J, Passerone D, Tkatchenko A, Pignedoli CA.

J Am Chem Soc. 2018 Jan 31;140(4):1401-1408. doi: 10.1021/jacs.7b10980. Epub 2018 Jan 19.

PMID:
29283567
7.

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.

Shtukenberg AG, Zhu Q, Carter DJ, Vogt L, Hoja J, Schneider E, Song H, Pokroy B, Polishchuk I, Tkatchenko A, Oganov AR, Rohl AL, Tuckerman ME, Kahr B.

Chem Sci. 2017 Jul 1;8(7):4926-4940. doi: 10.1039/c7sc00168a. Epub 2017 May 15.

8.

Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal.

Folpini G, Reimann K, Woerner M, Elsaesser T, Hoja J, Tkatchenko A.

Phys Rev Lett. 2017 Sep 1;119(9):097404. doi: 10.1103/PhysRevLett.119.097404. Epub 2017 Sep 1.

PMID:
28949583
9.

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.

10.

Adsorption of glucose, cellobiose, and cellotetraose onto cellulose model surfaces.

Hoja J, Maurer RJ, Sax AF.

J Phys Chem B. 2014 Jul 31;118(30):9017-27. doi: 10.1021/jp5025685. Epub 2014 Jul 18.

PMID:
25036217
11.

Is electrostatics sufficient to describe hydrogen-bonding interactions?

Hoja J, Sax AF, Szalewicz K.

Chemistry. 2014 Feb 17;20(8):2292-300. doi: 10.1002/chem.201303528. Epub 2014 Jan 22.

PMID:
24453112

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