Rohl A - Search Results

1

Robert Boyle's chiral crystal chemistry: computational re-evaluation of enantioselective adsorption on quartz.

Kahr B, Chittenden B, Rohl A. Kahr B, et al. Among authors: rohl a. Chirality. 2006 Feb;18(2):127-33. doi: 10.1002/chir.20229. Chirality. 2006. PMID: 16385623

2

What is syncrystallization? States of the pH indicator methyl red in crystals of phthalic acid.

Benedict JB, Cohen DE, Lovell S, Rohl AL, Kahr B. Benedict JB, et al. J Am Chem Soc. 2006 Apr 26;128(16):5548-59. doi: 10.1021/ja0601181. J Am Chem Soc. 2006. PMID: 16620129

3

Twisted aspirin crystals.

Cui X, Rohl AL, Shtukenberg A, Kahr B. Cui X, et al. Among authors: rohl al. J Am Chem Soc. 2013 Mar 6;135(9):3395-8. doi: 10.1021/ja400833r. Epub 2013 Feb 25. J Am Chem Soc. 2013. PMID: 23425247

4

Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals.

Olson IA, Shtukenberg AG, Hakobyan G, Rohl AL, Raiteri P, Ward MD, Kahr B. Olson IA, et al. Among authors: rohl al. J Phys Chem Lett. 2016 Aug 18;7(16):3112-7. doi: 10.1021/acs.jpclett.6b01459. Epub 2016 Aug 1. J Phys Chem Lett. 2016. PMID: 27478906

5

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. Shtukenberg AG, et al. Among authors: rohl al. Chem Sci. 2017 Jul 1;8(7):4926-4940. doi: 10.1039/c7sc00168a. Epub 2017 May 15. Chem Sci. 2017. PMID: 28959416 Free PMC article.

6

A Supramolecular Ice Growth Inhibitor.

Drori R, Li C, Hu C, Raiteri P, Rohl AL, Ward MD, Kahr B. Drori R, et al. J Am Chem Soc. 2016 Oct 12;138(40):13396-13401. doi: 10.1021/jacs.6b08267. Epub 2016 Sep 30. J Am Chem Soc. 2016. PMID: 27618560

7

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. Zhu Q, et al. J Am Chem Soc. 2016 Apr 13;138(14):4881-9. doi: 10.1021/jacs.6b01120. Epub 2016 Apr 5. J Am Chem Soc. 2016. PMID: 26986837

8

Luminescent probes of crystal growth: surface charge and polar axis sense in dye-doped potassium hydrogen phthalate.

Barbon A, Bellinazzi M, Benedict JB, Brustolon M, Fleming SD, Jang SH, Kahr B, Rohl AL. Barbon A, et al. Among authors: rohl al. Angew Chem Int Ed Engl. 2004 Oct 11;43(40):5328-31. doi: 10.1002/anie.200453839. Angew Chem Int Ed Engl. 2004. PMID: 15382151 No abstract available.

9

Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals.

Carter DJ, Rohl AL. Carter DJ, et al. J Chem Theory Comput. 2014 Aug 12;10(8):3423-37. doi: 10.1021/ct500335b. J Chem Theory Comput. 2014. PMID: 26588311

10

Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures.

Carter DJ, Rohl AL. Carter DJ, et al. J Chem Theory Comput. 2012 Jan 10;8(1):281-9. doi: 10.1021/ct200679b. Epub 2011 Dec 6. J Chem Theory Comput. 2012. PMID: 26592889

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