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A perspective on using experiment and theory to identify design principles in dye-sensitized solar cells.
Sci Technol Adv Mater. 2018 Aug 23;19(1):599-612. doi: 10.1080/14686996.2018.1492858. eCollection 2018.
Sci Technol Adv Mater. 2018.
PMID: 30181788
Free PMC article.
Review.
Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory.
Marchese Robinson RL, Geatches D, Morris C, Mackenzie R, Maloney AGP, Roberts KJ, Moldovan A, Chow E, Pencheva K, Vatvani DRM.
Marchese Robinson RL, et al. Among authors: geatches d.
J Chem Inf Model. 2019 Nov 25;59(11):4778-4792. doi: 10.1021/acs.jcim.9b00601. Epub 2019 Nov 1.
J Chem Inf Model. 2019.
PMID: 31638394
Free article.
Item in Clipboard
Off-the-shelf DFT-DISPersion methods: Are they now "on-trend" for organic molecular crystals?
Geatches D, Rosbottom I, Marchese Robinson RL, Byrne P, Hasnip P, Probert MIJ, Jochym D, Maloney A, Roberts KJ.
Geatches D, et al.
J Chem Phys. 2019 Jul 28;151(4):044106. doi: 10.1063/1.5108829.
J Chem Phys. 2019.
PMID: 31370509
Free article.
Item in Clipboard
Role of Molecular, Crystal, and Surface Chemistry in Directing the Crystallization of Entacapone Polymorphs on the Au(111) Template Surface.
Ma CY, Geatches D, Hsiao YW, Kwokal A, Roberts KJ.
Ma CY, et al. Among authors: geatches d.
Cryst Growth Des. 2023 May 1;23(6):4522-4537. doi: 10.1021/acs.cgd.3c00294. eCollection 2023 Jun 7.
Cryst Growth Des. 2023.
PMID: 37304395
Free PMC article.
Item in Clipboard
Ab initio transition state searching in complex systems: fatty acid decarboxylation in minerals.
Geatches DL, Greenwell HC, Clark SJ.
Geatches DL, et al.
J Phys Chem A. 2011 Mar 31;115(12):2658-67. doi: 10.1021/jp200106x. Epub 2011 Mar 4.
J Phys Chem A. 2011.
PMID: 21375311
Item in Clipboard
Role of clay minerals in oil-forming reactions.
Geatches DL, Clark SJ, Greenwell HC.
Geatches DL, et al.
J Phys Chem A. 2010 Mar 18;114(10):3569-75. doi: 10.1021/jp9096869.
J Phys Chem A. 2010.
PMID: 20155955
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