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Dolgonos, Grygoriy A., Hoja, Johannes, Boese, A. Daniel (2019) Revised values for the X23 benchmark set of molecular crystals. Physical Chemistry Chemical Physics, 21 (44). 24333-24344 doi:10.1039/c9cp04488d

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Reference TypeJournal (article/letter/editorial)
TitleRevised values for the X23 benchmark set of molecular crystals
JournalPhysical Chemistry Chemical Physics
AuthorsDolgonos, Grygoriy A.Author
Hoja, JohannesAuthor
Boese, A. DanielAuthor
Year2019Volume21
Issue44
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c9cp04488dSearch in ResearchGate
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Mindat Ref. ID4038265Long-form Identifiermindat:1:5:4038265:8
GUID0
Full ReferenceDolgonos, Grygoriy A., Hoja, Johannes, Boese, A. Daniel (2019) Revised values for the X23 benchmark set of molecular crystals. Physical Chemistry Chemical Physics, 21 (44). 24333-24344 doi:10.1039/c9cp04488d
Plain TextDolgonos, Grygoriy A., Hoja, Johannes, Boese, A. Daniel (2019) Revised values for the X23 benchmark set of molecular crystals. Physical Chemistry Chemical Physics, 21 (44). 24333-24344 doi:10.1039/c9cp04488d
In(2019) Physical Chemistry Chemical Physics Vol. 21 (44) Royal Society of Chemistry (RSC)

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Hoja, Johannes, Boese, A. Daniel (2024) The V30 benchmark set for anharmonic vibrational frequencies of molecular dimers. The Journal of Chemical Physics, 161 (23). doi:10.1063/5.0238491
Dolgonos, Grygoriy A., Boese, A. Daniel (2019) Adjusting dispersion parameters for the density-functional tight-binding description of molecular crystals. Chemical Physics Letters, 718. 7-11 doi:10.1016/j.cplett.2019.01.027
Dolgonos, Grygoriy A., Loboda, Oleksandr A., Boese, A. Daniel (2018) Development of Embedded and Performance of Density Functional Methods for Molecular Crystals. The Journal of Physical Chemistry A, 122 (2). 708-713 doi:10.1021/acs.jpca.7b12467
Loboda, Oleksandr A., Dolgonos, Grygoriy A., Boese, A. Daniel (2018) Towards hybrid density functional calculations of molecular crystals via fragment-based methods. The Journal of Chemical Physics, 149 (12). 124104pp. doi:10.1063/1.5046908
Oswald, Sönke, Suhm, Martin A. (2019) Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds. Physical Chemistry Chemical Physics, 21 (35). 18799-18810 doi:10.1039/c9cp03651b
Feyersinger, Florian, Hartmann, Peter E., Hoja, Johannes, Reinholdt, Peter, Libisch, Florian, Kongsted, Jacob, Puschnig, Peter, Boese, A. Daniel (2024) Dissociation Energies via Embedding Techniques. The Journal of Physical Chemistry A, 128 (42). doi:10.1021/acs.jpca.4c02851
Dolgonos, Grygoriy A., Peslherbe, Gilles H. (2004) A computational study of the C2 fragmentation energy of C80. Chemical Physics Letters, 398. 217-223 doi:10.1016/j.cplett.2004.09.057
Moreno, Daniel, Hatzell, Marta C. (2019) Constant chemical potential cycles for capacitive deionization. Physical Chemistry Chemical Physics, 21 (44). 24512-24517 doi:10.1039/c9cp05032a
Dolgonos, Grygoriy (2008) Thermodynamic properties of possible isomers of disilyne: A high-level ab initio study. Chemical Physics Letters, 454. 190-195 doi:10.1016/j.cplett.2008.02.023
Dolgonos, Grygoriy A. (2013) Which isomeric form of formaldehyde dimer is the most stable – a high-level coupled-cluster study. Chemical Physics Letters, 585. 37-41 doi:10.1016/j.cplett.2013.08.073
Dolgonos, Grygoriy (2008) Relative stability and thermodynamic properties of Si2H4 isomers. Chemical Physics Letters, 466. 11-15 doi:10.1016/j.cplett.2008.10.017
 
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