The seventh blind test of crystal structure prediction: structure ranking methods
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Author(s):
Lily M. Hunnisett, Nicholas Francia, Jonas Nyman, Nathan S. Abraham, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John E. Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Gregory J. O. Beran, Rajni M. Bhardwaj, Raffaello Bianco, Joanna A. Bis, A. Daniel Boese, James Bramley, Doris E. Braun, Patrick W. V. Butler, Joseph Cadden, Stephe
Published in:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Issue 80, 2025, Page(s) 548-574, ISSN 2052-5206
Publisher:
John Wiley and Sons Inc.
DOI:
10.1107/s2052520624008679
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
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Author(s):
Johannes Hoja, Alexander List, A. Daniel Boese
Published in:
Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 357-367, ISSN 1549-9618
Publisher:
American Chemical Society
DOI:
10.1021/acs.jctc.3c01082
The V30 benchmark set for anharmonic vibrational frequencies of molecular dimers
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Author(s):
Johannes Hoja, A. Daniel Boese
Published in:
The Journal of Chemical Physics, Issue 161, 2024, Page(s) 234110, ISSN 0021-9606
Publisher:
American Institute of Physics
DOI:
10.1063/5.0238491
