Monomer Adsorption on Kaolinite: Modeling the Essential Ingredients
Geatches, Dawn L, Jacquet, Alain, Clark, Stewart J, Greenwell, H. Christopher
Published in Journal of physical chemistry. C (25.10.2012)
Published in Journal of physical chemistry. C (25.10.2012)
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Journal Article
Off-the-shelf DFT-DISPersion methods: Are they now "on-trend" for organic molecular crystals?
Geatches, Dawn, Rosbottom, Ian, Marchese Robinson, Richard L, Byrne, Peter, Hasnip, Phil, Probert, Matt I J, Jochym, Dominik, Maloney, Andrew, Roberts, Kevin J
Published in The Journal of chemical physics (28.07.2019)
Published in The Journal of chemical physics (28.07.2019)
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Journal Article
Understanding Cationic Polymer Adsorption on Mineral Surfaces: Kaolinite in Cement Aggregates
Jacquet, Alain, Geatches, Dawn, Clark, Stewart, Greenwell, H.
Published in Minerals (Basel) (01.04.2018)
Published in Minerals (Basel) (01.04.2018)
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Journal Article
Methylene blue adsorption on the basal surfaces of kaolinite; structure and thermodynamics from quantum and classical molecular simulation
Greathouse, Jeffery A, Geatches, Dawn L, Pike, Darin Q, Greenwell, H. Christopher, Johnston, Cliff T, Wilcox, Jennifer, Cygan, Randall T
Published in Clays and clay minerals (01.06.2015)
Published in Clays and clay minerals (01.06.2015)
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Journal Article
Mercury Interaction with the Fine Fraction of Coal-Combustion Fly Ash in a Simulated Coal Power Plant Flue Gas Stream
Jew, Adam D, Rupp, Erik C, Geatches, Dawn L, Jung, Ji-Eun, Farfan, Gabriela, Bahet, Louisa, Hower, James C, Brown, Gordon E, Wilcox, Jennifer
Published in Energy & fuels (17.09.2015)
Published in Energy & fuels (17.09.2015)
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Journal Article
An ab initio characterization of the electronic structure of LaCoxFe1-xO3 for x ≤ 0.5
Geatches, Dawn L., Metz, Sebastian, Mueller, David N., Wilcox, Jennifer
Published in physica status solidi (b) (01.09.2016)
Published in physica status solidi (b) (01.09.2016)
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Journal Article
Double Linker Triphenylamine Dyes for Dye-Sensitized Solar Cells
Holliman, Peter J., Mohsen, Moneer, Connell, Arthur, Kershaw, Christopher P., Meza-Rojas, Diana, Jones, Eurig W., Geatches, Dawn, Sen, Kakali, Hsiao, Ya-Wen
Published in Energies (Basel) (01.09.2020)
Published in Energies (Basel) (01.09.2020)
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Journal Article
A perspective on using experiment and theory to identify design principles in dye-sensitized solar cells
Holliman, Peter J., Kershaw, Christopher, Connell, Arthur, Jones, Eurig W., Hobbs, Robert, Anthony, Rosie, Furnell, Leo, McGettrick, James, Geatches, Dawn, Metz, Sebastian
Published in Science and technology of advanced materials (31.12.2018)
Published in Science and technology of advanced materials (31.12.2018)
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Journal Article
Ab Initio Transition State Searching in Complex Systems: Fatty Acid Decarboxylation in Minerals
Geatches, Dawn L, Greenwell, H. Christopher, Clark, Stewart J
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (31.03.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (31.03.2011)
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Journal Article
DFT+U investigation of the catalytic properties of ferruginous clay
Geatches, Dawn L, Clark, Stewart J, Greenwell, Hugh C
Published in The American mineralogist (01.01.2013)
Published in The American mineralogist (01.01.2013)
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Journal Article
First-Principles Investigation of Mercury Adsorption on the α‑Fe2O3(11̅02) Surface
Jung, Ji-Eun, Geatches, Dawn, Lee, Kyoungjin, Aboud, Shela, Brown, Gordon E, Wilcox, Jennifer
Published in Journal of physical chemistry. C (25.11.2015)
Published in Journal of physical chemistry. C (25.11.2015)
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Journal Article
Insights into the behaviour of biomolecules on the early Earth: The concentration of aspartate by layered double hydroxide minerals
Grégoire, Brian, Erastova, Valentina, Geatches, Dawn L., Clark, Stewart J., Greenwell, H. Christopher, Fraser, Donald G.
Published in Geochimica et cosmochimica acta (01.03.2016)
Published in Geochimica et cosmochimica acta (01.03.2016)
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Journal Article
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, Richard L, Geatches, Dawn, Morris, Chris, Mackenzie, Rebecca, Maloney, Andrew G. P, Roberts, Kevin J, Moldovan, Alexandru, Chow, Ernest, Pencheva, Klimentina, Vatvani, Dinesh Ramesh Mirpuri
Published in Journal of chemical information and modeling (25.11.2019)
Published in Journal of chemical information and modeling (25.11.2019)
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Journal Article
Novel benzothiazole half-squaraines: model chromophores to study dye-TiO interactions in dye-sensitized solar cells
Holliman, Peter J, Kershaw, Christopher P, Jones, Eurig W, Meza-Rojas, Diana, Lewis, Anthony, McGettrick, James, Geatches, Dawn, Sen, Kakali, Metz, Sebastian, Tizzard, Graham J, Coles, Simon J
Published in Journal of materials chemistry. A, Materials for energy and sustainability (03.11.2020)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (03.11.2020)
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Journal Article
Novel benzothiazole half-squaraines: model chromophores to study dye–TiO 2 interactions in dye-sensitized solar cells
Holliman, Peter J., Kershaw, Christopher P., Jones, Eurig W., Meza-Rojas, Diana, Lewis, Anthony, McGettrick, James, Geatches, Dawn, Sen, Kakali, Metz, Sebastian, Tizzard, Graham J., Coles, Simon J.
Published in Journal of materials chemistry. A, Materials for energy and sustainability (03.11.2020)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (03.11.2020)
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Journal Article
An ab initio characterization of the electronic structure of LaCo sub(x)Fe sub(1-x)O sub(3) for x less than or equal to 0.5
Geatches, Dawn L, Metz, Sebastian, Mueller, David N, Wilcox, Jennifer
Published in Physica Status Solidi. B: Basic Solid State Physics (01.09.2016)
Published in Physica Status Solidi. B: Basic Solid State Physics (01.09.2016)
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Journal Article