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Price, Alastair J. A., Otero-de-la-Roza, Alberto, Johnson, Erin R. (2023) XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy. Chemical Science, 14 (5) 1252-1262 doi:10.1039/d2sc05997e

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Reference TypeJournal (article/letter/editorial)
TitleXDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
JournalChemical Science
AuthorsPrice, Alastair J. A.Author
Otero-de-la-Roza, AlbertoAuthor
Johnson, Erin R.Author
Year2023Volume14
Issue5
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/d2sc05997eSearch in ResearchGate
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Mindat Ref. ID15693439Long-form Identifiermindat:1:5:15693439:0
GUID0
Full ReferencePrice, Alastair J. A., Otero-de-la-Roza, Alberto, Johnson, Erin R. (2023) XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy. Chemical Science, 14 (5) 1252-1262 doi:10.1039/d2sc05997e
Plain TextPrice, Alastair J. A., Otero-de-la-Roza, Alberto, Johnson, Erin R. (2023) XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy. Chemical Science, 14 (5) 1252-1262 doi:10.1039/d2sc05997e
In(2023) Chemical Science Vol. 14 (5) Royal Society of Chemistry (RSC)

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Price, Alastair J. A., Mayo, R. Alex, Otero-de-la-Roza, Alberto, Johnson, Erin R. (2023) Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT. CrystEngComm, 25 (6) 953-960 doi:10.1039/d2ce01594c
Otero-de-la-Roza, A., Johnson, Erin R. (2013) Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals. The Journal of Chemical Physics, 138 (20). 204109pp. doi:10.1063/1.4807330
Weatherby, Joseph A., Rumson, Adrian F., Price, Alastair J. A., Otero de la Roza, Alberto, Johnson, Erin R. (2022) A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism. The Journal of Chemical Physics, 156 (11) 114108pp. doi:10.1063/5.0083082
Johnson, Erin R., Otero-de-la-Roza, Alberto, Dale, Stephen G., DiLabio, Gino A. (2013) Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory. The Journal of Chemical Physics, 139 (21). 214109pp. doi:10.1063/1.4832325
DiLabio, Gino A., Johnson, Erin R., Otero-de-la-Roza, Alberto (2013) Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies. Physical Chemistry Chemical Physics, 15 (31). 12821pp. doi:10.1039/c3cp51559a
Otero-de-la-Roza, A., Johnson, Erin R. (2020) Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries. The Journal of Chemical Physics, 153 (5) 54121pp. doi:10.1063/5.0015133
Otero-de-la-Roza, Alberto, Mallory, Joel D., Johnson, Erin R. (2014) Metallophilic interactions from dispersion-corrected density-functional theory. The Journal of Chemical Physics, 140 (18). 18pp. doi:10.1063/1.4862896
Otero-de-la-Roza, Alberto, Johnson, Erin R., Contreras-García, Julia (2012) Revealing non-covalent interactions in solids: NCI plots revisited. Physical Chemistry Chemical Physics, 14 (35). 12165pp. doi:10.1039/c2cp41395g
Mayo, R. Alex, Otero-de-la-Roza, Alberto, Johnson, Erin R. (2022) Development and assessment of an improved powder-diffraction-based method for molecular crystal structure similarity. CrystEngComm, 24 (47) 8326-8338 doi:10.1039/d2ce01080a
Ye, Zhijiang, Otero-de-la-Roza, Alberto, Johnson, Erin R., Martini, Ashlie (2013) Effect of tip shape on atomic-friction at graphite step edges. Applied Physics Letters, 103 (8). 81601pp. doi:10.1063/1.4818258
Otero-de-la-Roza, A., Johnson, Erin R. (2012) A benchmark for non-covalent interactions in solids. The Journal of Chemical Physics, 137 (5). 54103pp. doi:10.1063/1.4738961
 
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